=== 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: aecd330b8c27e8066c26f3d7eb60ac611177003f ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/01 job id: 49897211 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/02 job id: 49897213 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/03 job id: 49897216 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/04 job id: 49897219 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/05 job id: 49897221 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/06 job id: 49897222 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/07 job id: 49897224 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/08 job id: 49897225 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/09 job id: 49897226 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/10 job id: 49897227 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/11 job id: 49897230 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/12 job id: 49897231 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/13 job id: 49897233 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/14 job id: 49897234 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/15 job id: 49897235 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/16 job id: 49897236 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/17 job id: 49897237 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/18 job id: 49897238 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/19 job id: 49897239 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/20 job id: 49897240 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/21 job id: 49897241 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/22 job id: 49897242 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/23 job id: 49897243 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/24 job id: 49897244 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/25 job id: 49897245 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/26 job id: 49897246 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/27 job id: 49897247 --- 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/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.032 135.622 135.623 farming_run 1 2.0 135.161 135.163 135.595 135.598 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.500824E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.024 115.262 115.263 qs_energies 1 2.0 0.000 0.000 115.046 115.049 mp2_main 1 3.0 0.000 0.000 112.837 112.839 mp2_gpw_main 1 4.0 0.027 0.034 111.758 111.760 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.686 93.186 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.599 55.099 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.165 40.998 46.210 get_2c_integrals 1 6.0 0.032 0.033 37.205 37.916 integrate_v_rspace 273 8.0 0.440 0.455 24.589 29.532 pw_transfer 6555 10.6 0.379 0.396 26.809 27.709 fft_wrap_pw1pw2 5465 11.4 0.045 0.049 25.424 26.273 grid_integrate_task_list 273 9.0 20.501 25.899 20.501 25.899 fft_wrap_pw1pw2_100 2178 12.4 1.127 1.410 22.973 23.789 compute_2c_integrals 1 7.0 0.002 0.002 19.655 19.655 rpa_ri_compute_en 1 5.0 0.019 0.021 18.967 19.125 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.653 19.064 mp2_eri_2c_integrate_gpw 1 9.0 2.388 2.434 18.651 19.063 cp_fm_cholesky_decompose 12 8.2 17.524 18.247 17.524 18.247 cholesky_decomp 1 7.0 0.000 0.000 16.374 17.100 fft3d_s 5443 13.4 16.128 16.439 16.150 16.462 ao_to_mo_and_store_B_mult_1 272 7.0 10.769 15.299 10.769 15.299 calculate_wavefunction 272 8.0 5.426 5.571 12.323 12.991 rpa_num_int 1 6.0 0.000 0.001 10.730 10.730 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.663 10.702 calc_mat_Q 8 8.0 0.000 0.000 9.473 9.590 contract_S_to_Q 8 9.0 0.000 0.000 8.899 9.010 calc_potential_gpw 544 9.5 0.005 0.005 8.191 8.631 parallel_gemm_fm 14 9.1 0.000 0.000 8.497 8.597 parallel_gemm_fm_cosma 14 10.1 8.497 8.597 8.497 8.597 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.095 8.414 potential_pw2rs 545 10.0 0.106 0.108 7.532 8.264 create_integ_mat 1 6.0 0.034 0.038 7.644 7.644 collocate_single_gaussian 272 10.0 0.039 0.041 7.362 7.609 array2fm 1 7.0 0.000 0.000 6.631 7.082 pw_scatter_s 2720 13.7 4.332 4.612 4.332 4.612 pw_gather_s 2722 13.2 3.431 3.796 3.431 3.796 array2fm_buffer_send 1 8.0 2.920 3.119 2.920 3.119 pw_poisson_solve 545 10.5 1.127 1.205 2.216 2.362 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.757098, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2813.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.035 422.088 422.089 farming_run 1 2.0 421.370 421.374 422.054 422.057 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.248625E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 2393214. 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 0.012 0.035 217.673 217.673 qs_energies 1 2.0 0.000 0.000 217.435 217.450 scf_env_do_scf 1 3.0 0.000 0.000 114.656 114.656 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.774 113.781 rebuild_ks_matrix 4 6.0 0.000 0.000 113.773 113.779 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.060 113.773 113.779 hfx_ks_matrix 4 8.0 0.001 0.001 113.429 113.433 integrate_four_center 4 9.0 0.152 0.470 113.428 113.432 integrate_four_center_main 4 10.0 0.117 0.641 101.872 105.194 integrate_four_center_bin 265 11.0 101.756 105.180 101.756 105.180 mp2_main 1 3.0 0.000 0.000 102.475 102.490 mp2_gpw_main 1 4.0 0.048 0.070 101.638 101.654 init_scf_loop 1 4.0 0.000 0.000 96.318 96.319 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.267 75.278 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.804 54.813 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.167 41.487 46.401 integrate_v_rspace 95 8.0 0.396 0.562 27.954 32.692 pw_transfer 2240 10.6 0.147 0.186 29.490 29.915 mp2_ri_gpw_compute_en 1 5.0 0.064 0.079 27.225 29.283 ao_to_mo_and_store_B_mult_1 91 7.0 10.644 28.957 10.644 28.957 fft_wrap_pw1pw2 1868 11.4 0.018 0.023 28.507 28.904 grid_integrate_task_list 95 9.0 23.373 28.337 23.373 28.337 fft_wrap_pw1pw2_100 730 12.4 1.265 1.463 26.268 26.664 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.833 1.881 25.552 25.561 get_2c_integrals 1 6.0 0.002 0.019 20.379 20.400 compute_2c_integrals 1 7.0 0.002 0.003 19.364 19.370 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.606 18.889 mp2_eri_2c_integrate_gpw 1 9.0 1.741 1.852 18.606 18.888 fft3d_s 1823 13.4 18.484 18.822 18.498 18.836 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.335 18.335 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.587 9.104 9.945 calculate_wavefunction 91 8.0 2.018 2.045 9.624 9.861 local_gemm 172 8.0 8.545 9.388 8.545 9.388 potential_pw2rs 186 10.0 0.033 0.035 8.415 8.951 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.521 8.232 8.937 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.143 8.506 calc_potential_gpw 182 9.5 0.002 0.002 7.898 8.181 collocate_single_gaussian 91 10.0 0.016 0.019 7.733 7.995 mp_sync 37 10.5 3.513 7.382 3.513 7.382 mp_sendrecv_dm3 2068 8.0 6.260 6.990 6.260 6.990 integrate_four_center_load 4 10.0 0.000 0.000 6.775 6.778 hfx_load_balance 1 11.0 0.000 0.000 6.775 6.778 mp2_ri_gpw_compute_en_ener 172 7.0 6.338 6.414 6.338 6.414 pw_gather_s 912 13.2 4.487 5.040 4.487 5.040 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.619416, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1508.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.460544E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 1352877. 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 0.050 0.071 54.923 54.925 qs_mol_dyn_low 1 2.0 0.003 0.003 54.672 54.683 qs_forces 11 3.9 0.014 0.019 54.609 54.610 qs_energies 11 4.9 0.002 0.002 53.091 53.110 scf_env_do_scf 11 5.9 0.001 0.013 46.621 46.621 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.399 44.400 qs_scf_new_mos 108 7.5 0.000 0.000 34.047 34.380 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.047 34.380 dbcsr_multiply_generic 2286 12.5 0.093 0.098 33.689 34.089 ot_scf_mini 108 9.5 0.002 0.002 32.314 32.497 multiply_cannon 2286 13.5 0.192 0.206 26.155 27.526 multiply_cannon_loop 2286 14.5 1.832 1.935 25.412 26.857 velocity_verlet 10 3.0 0.001 0.001 26.718 26.719 ot_mini 108 10.5 0.001 0.001 19.216 19.488 qs_ot_get_derivative 108 11.5 0.001 0.001 16.241 16.446 mp_waitall_1 245248 16.5 8.359 14.329 8.359 14.329 multiply_cannon_metrocomm3 54864 15.5 0.073 0.081 5.899 12.525 multiply_cannon_multrec 54864 15.5 3.635 5.687 7.621 11.058 qs_ot_get_p 119 10.4 0.001 0.001 8.238 8.529 rebuild_ks_matrix 119 8.3 0.000 0.000 8.068 8.232 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.067 8.232 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.114 7.277 mp_sum_l 7287 12.8 5.333 7.044 5.333 7.044 multiply_cannon_sync_h2d 54864 15.5 5.182 6.286 5.182 6.286 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.575 6.030 dbcsr_mm_accdrv_process 76910 16.1 1.848 2.889 3.899 5.557 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.370 5.471 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.373 5.420 init_scf_run 11 5.9 0.000 0.001 5.091 5.092 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.091 5.091 sum_up_and_integrate 119 10.3 0.001 0.001 4.613 4.619 integrate_v_rspace 119 11.3 0.002 0.002 4.602 4.610 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.539 4.539 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.315 4.448 calculate_rho_elec 119 8.7 0.011 0.016 4.315 4.447 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.284 4.285 cp_fm_redistribute_end 50 14.0 2.183 4.250 2.193 4.254 cp_fm_diag_elpa_base 50 14.0 2.054 4.129 2.059 4.137 calculate_dm_sparse 119 9.5 0.000 0.000 3.009 3.166 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.940 3.115 apply_single 119 13.6 0.000 0.000 2.940 3.115 acc_transpose_blocks 54864 15.5 0.228 0.256 2.274 2.809 calculate_first_density_matrix 1 7.0 0.000 0.000 2.780 2.784 ot_diis_step 108 11.5 0.006 0.006 2.717 2.717 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.606 2.666 jit_kernel_multiply 13 15.8 1.987 2.586 1.987 2.586 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.681 2.584 density_rs2pw 119 9.7 0.004 0.004 2.342 2.422 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.272 2.274 wfi_extrapolate 11 7.9 0.001 0.001 2.229 2.229 init_scf_loop 11 6.9 0.000 0.000 2.189 2.190 grid_integrate_task_list 119 12.3 2.018 2.091 2.018 2.091 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.940 1.986 pw_transfer 1439 11.6 0.052 0.057 1.902 1.981 potential_pw2rs 119 12.3 0.004 0.004 1.959 1.977 make_m2s 4572 13.5 0.053 0.056 1.885 1.933 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.826 1.907 mp_sum_d 4135 12.0 1.283 1.884 1.283 1.884 make_images 4572 14.5 0.133 0.138 1.803 1.851 mp_alltoall_d11v 2130 13.8 1.405 1.659 1.405 1.659 fft3d_ps 1201 14.6 0.371 0.479 1.541 1.618 transfer_rs2pw 487 10.6 0.005 0.006 1.459 1.561 fft_wrap_pw1pw2_140 487 13.2 0.140 0.155 1.415 1.497 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.449 1.478 acc_transpose_blocks_sync 164592 16.5 1.208 1.436 1.208 1.436 mp_waitany 12084 13.8 1.249 1.422 1.249 1.422 grid_collocate_task_list 119 9.7 1.352 1.413 1.352 1.413 transfer_pw2rs 487 13.2 0.006 0.007 1.393 1.411 parallel_gemm_fm 81 9.0 0.000 0.000 1.278 1.283 parallel_gemm_fm_cosma 81 10.0 1.278 1.283 1.278 1.283 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.702 1.104 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.925000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 490.082304E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1467768. 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 0.016 0.034 39.995 39.996 qs_mol_dyn_low 1 2.0 0.005 0.020 39.262 39.272 qs_forces 11 3.9 0.013 0.034 39.180 39.188 qs_energies 11 4.9 0.001 0.001 37.461 37.481 scf_env_do_scf 11 5.9 0.001 0.001 31.576 31.576 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.180 29.181 dbcsr_multiply_generic 2286 12.5 0.101 0.103 22.800 23.153 qs_scf_new_mos 108 7.5 0.001 0.001 20.616 20.846 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.616 20.845 ot_scf_mini 108 9.5 0.002 0.003 19.700 19.864 multiply_cannon 2286 13.5 0.209 0.218 17.737 19.282 velocity_verlet 10 3.0 0.001 0.002 18.240 18.242 multiply_cannon_loop 2286 14.5 1.193 1.251 16.587 18.078 ot_mini 108 10.5 0.001 0.001 12.215 12.444 mp_waitall_1 200699 16.5 5.776 11.351 5.776 11.351 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.288 10.127 qs_ot_get_derivative 108 11.5 0.001 0.001 9.849 10.014 multiply_cannon_multrec 27432 15.5 1.840 4.283 6.378 9.216 rebuild_ks_matrix 119 8.3 0.000 0.000 6.782 6.930 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.027 6.782 6.929 dbcsr_mm_accdrv_process 47894 16.0 3.629 5.972 4.457 6.609 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.925 6.059 qs_ot_get_p 119 10.4 0.001 0.001 4.578 4.792 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.777 4.629 init_scf_run 11 5.9 0.000 0.001 4.563 4.563 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.563 4.563 mp_sum_l 7287 12.8 2.032 4.113 2.032 4.113 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.016 4.070 apply_single 119 13.6 0.000 0.000 3.016 4.070 sum_up_and_integrate 119 10.3 0.001 0.001 3.683 3.702 integrate_v_rspace 119 11.3 0.002 0.003 3.669 3.690 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.574 3.607 calculate_rho_elec 119 8.7 0.021 0.024 3.573 3.606 calculate_first_density_matrix 1 7.0 0.000 0.000 3.064 3.065 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.956 2.975 make_m2s 4572 13.5 0.052 0.053 2.587 2.919 make_images 4572 14.5 0.206 0.244 2.500 2.833 acc_transpose_blocks 27432 15.5 0.113 0.118 1.982 2.785 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.559 2.560 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.483 2.485 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.328 2.417 init_scf_loop 11 6.9 0.000 0.000 2.374 2.374 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.294 2.333 ot_diis_step 108 11.5 0.011 0.011 2.318 2.318 calculate_dm_sparse 119 9.5 0.000 0.001 2.207 2.284 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.233 2.233 multiply_cannon_sync_h2d 27432 15.5 1.707 2.233 1.707 2.233 cp_fm_redistribute_end 50 14.0 1.133 2.209 1.136 2.212 cp_fm_diag_elpa_base 50 14.0 1.044 2.123 1.072 2.158 density_rs2pw 119 9.7 0.004 0.004 1.855 1.933 grid_integrate_task_list 119 12.3 1.843 1.930 1.843 1.930 pw_transfer 1439 11.6 0.065 0.069 1.836 1.885 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.744 1.797 jit_kernel_multiply 8 16.3 0.771 1.759 0.771 1.759 acc_transpose_blocks_kernels 27432 16.5 0.187 0.275 1.025 1.699 make_images_data 4572 15.5 0.047 0.053 1.237 1.596 prepare_preconditioner 11 7.9 0.000 0.000 1.495 1.521 make_preconditioner 11 8.9 0.000 0.000 1.495 1.521 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.397 1.456 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.097 1.453 potential_pw2rs 119 12.3 0.006 0.006 1.429 1.449 fft_wrap_pw1pw2_140 487 13.2 0.160 0.169 1.393 1.444 wfi_extrapolate 11 7.9 0.001 0.001 1.442 1.442 fft3d_ps 1201 14.6 0.518 0.571 1.379 1.426 jit_kernel_transpose 5 15.5 0.837 1.423 0.837 1.423 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.399 1.407 grid_collocate_task_list 119 9.7 1.289 1.350 1.289 1.350 mp_alltoall_d11v 2130 13.8 1.213 1.291 1.213 1.291 transfer_rs2pw 487 10.6 0.005 0.006 1.149 1.267 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.194 1.241 qs_energies_init_hamiltonians 11 5.9 0.005 0.042 1.059 1.077 mp_sum_d 4135 12.0 0.534 1.007 0.534 1.007 mp_allgather_i34 2286 14.5 0.574 0.980 0.574 0.980 acc_transpose_blocks_sync 82296 16.5 0.818 0.942 0.818 0.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.913 0.927 transfer_pw2rs 487 13.2 0.005 0.006 0.895 0.906 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.996000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.636364, yerr=2.100767 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 521.523200E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.051 34.155 34.155 qs_mol_dyn_low 1 2.0 0.003 0.003 33.717 33.725 qs_forces 11 3.9 0.002 0.002 33.294 33.298 qs_energies 11 4.9 0.001 0.001 31.696 31.701 scf_env_do_scf 11 5.9 0.000 0.001 26.894 26.894 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.246 24.247 dbcsr_multiply_generic 2286 12.5 0.096 0.097 17.488 17.580 qs_scf_new_mos 108 7.5 0.001 0.001 16.308 16.327 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.307 16.327 velocity_verlet 10 3.0 0.007 0.018 16.007 16.020 ot_scf_mini 108 9.5 0.002 0.002 15.535 15.547 multiply_cannon 2286 13.5 0.193 0.197 13.999 14.680 multiply_cannon_loop 2286 14.5 0.862 0.891 13.203 14.006 ot_mini 108 10.5 0.001 0.001 9.570 9.580 qs_ot_get_derivative 108 11.5 0.001 0.001 8.058 8.073 multiply_cannon_multrec 18288 15.5 1.957 3.031 7.262 7.443 rebuild_ks_matrix 119 8.3 0.000 0.000 6.230 6.246 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.229 6.245 dbcsr_mm_accdrv_process 38222 16.0 5.090 6.060 5.212 6.126 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.462 5.476 mp_waitall_1 158411 16.6 2.799 4.050 2.799 4.050 sum_up_and_integrate 119 10.3 0.001 0.001 3.717 3.731 integrate_v_rspace 119 11.3 0.002 0.003 3.705 3.720 qs_ot_get_p 119 10.4 0.001 0.001 3.682 3.697 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.112 3.678 init_scf_run 11 5.9 0.000 0.001 3.596 3.596 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.596 3.596 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.432 3.437 calculate_rho_elec 119 8.7 0.031 0.031 3.431 3.436 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.642 2.837 init_scf_loop 11 6.9 0.000 0.000 2.627 2.628 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.466 2.474 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.985 2.368 apply_single 119 13.6 0.000 0.000 1.985 2.368 calculate_first_density_matrix 1 7.0 0.000 0.000 2.334 2.336 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.154 2.155 density_rs2pw 119 9.7 0.004 0.004 1.997 2.095 make_m2s 4572 13.5 0.044 0.045 1.929 2.077 make_images 4572 14.5 0.193 0.207 1.844 1.992 pw_transfer 1439 11.6 0.065 0.069 1.925 1.952 grid_integrate_task_list 119 12.3 1.804 1.896 1.804 1.896 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.869 1.878 cp_fm_diag_elpa_base 50 14.0 1.845 1.855 1.867 1.876 calculate_dm_sparse 119 9.5 0.000 0.000 1.860 1.868 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.833 1.861 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.848 1.857 acc_transpose_blocks 18288 15.5 0.080 0.082 1.669 1.820 prepare_preconditioner 11 7.9 0.000 0.000 1.772 1.775 make_preconditioner 11 8.9 0.000 0.000 1.772 1.775 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.739 1.740 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.627 1.709 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.581 1.587 mp_sum_l 7287 12.8 1.171 1.582 1.171 1.582 potential_pw2rs 119 12.3 0.007 0.008 1.502 1.522 ot_diis_step 108 11.5 0.011 0.012 1.488 1.488 fft_wrap_pw1pw2_140 487 13.2 0.211 0.217 1.436 1.462 fft3d_ps 1201 14.6 0.527 0.544 1.402 1.429 grid_collocate_task_list 119 9.7 1.233 1.316 1.233 1.316 wfi_extrapolate 11 7.9 0.001 0.001 1.208 1.208 transfer_rs2pw 487 10.6 0.005 0.005 1.109 1.204 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.187 1.192 multiply_cannon_sync_h2d 18288 15.5 1.001 1.150 1.001 1.150 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.989 1.007 make_images_data 4572 15.5 0.047 0.051 0.827 0.994 acc_transpose_blocks_kernels 18288 16.5 0.216 0.223 0.821 0.957 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 0.947 0.951 transfer_pw2rs 487 13.2 0.004 0.004 0.929 0.940 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.715 0.908 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.838 0.841 mp_alltoall_d11v 2130 13.8 0.721 0.809 0.721 0.809 acc_transpose_blocks_sync 54864 16.5 0.748 0.803 0.748 0.803 mp_alltoall_z22v 1201 16.6 0.711 0.788 0.711 0.788 cp_fm_cholesky_invert 11 10.9 0.767 0.771 0.767 0.771 jit_kernel_transpose 5 15.6 0.605 0.735 0.605 0.735 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.669 0.727 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.155000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.000000, yerr=1.954017 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 556.138496E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.124 0.149 39.649 39.655 qs_mol_dyn_low 1 2.0 0.003 0.004 38.905 39.316 qs_forces 11 3.9 0.002 0.003 38.815 38.816 qs_energies 11 4.9 0.001 0.002 37.060 37.069 scf_env_do_scf 11 5.9 0.008 0.185 31.731 31.733 scf_env_do_scf_inner_loop 108 6.5 0.111 0.131 27.455 27.455 dbcsr_multiply_generic 2286 12.5 0.099 0.103 20.622 20.755 velocity_verlet 10 3.0 0.001 0.002 19.366 19.368 qs_scf_new_mos 108 7.5 0.001 0.001 18.662 18.788 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.662 18.788 ot_scf_mini 108 9.5 0.002 0.003 17.615 17.763 multiply_cannon 2286 13.5 0.217 0.226 16.497 16.922 multiply_cannon_loop 2286 14.5 1.515 1.615 15.500 15.886 ot_mini 108 10.5 0.001 0.001 10.786 10.944 multiply_cannon_multrec 27432 15.5 2.464 3.138 9.018 9.273 qs_ot_get_derivative 108 11.5 0.001 0.001 8.905 9.051 dbcsr_mm_accdrv_process 47916 15.9 6.095 7.640 6.451 7.789 rebuild_ks_matrix 119 8.3 0.000 0.000 6.667 6.724 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.667 6.723 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.909 5.959 qs_ot_get_p 119 10.4 0.001 0.001 4.371 4.448 init_scf_loop 11 6.9 0.000 0.000 4.071 4.071 init_scf_run 11 5.9 0.000 0.001 3.981 3.981 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.980 3.981 sum_up_and_integrate 119 10.3 0.001 0.001 3.806 3.814 integrate_v_rspace 119 11.3 0.003 0.003 3.794 3.802 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.738 3.782 calculate_rho_elec 119 8.7 0.040 0.046 3.737 3.781 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.262 3.687 mp_waitall_1 137007 16.6 2.243 2.849 2.243 2.849 acc_transpose_blocks 27432 15.5 0.118 0.122 2.662 2.832 prepare_preconditioner 11 7.9 0.000 0.000 2.755 2.763 make_preconditioner 11 8.9 0.000 0.000 2.755 2.763 make_m2s 4572 13.5 0.054 0.055 2.563 2.702 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.352 2.686 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.174 2.601 apply_single 119 13.6 0.000 0.000 2.174 2.600 make_images 4572 14.5 0.274 0.336 2.455 2.592 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.454 2.481 calculate_dm_sparse 119 9.5 0.000 0.000 2.398 2.461 calculate_first_density_matrix 1 7.0 0.000 0.000 2.454 2.456 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.422 2.435 density_rs2pw 119 9.7 0.004 0.004 2.187 2.286 pw_transfer 1439 11.6 0.065 0.070 2.037 2.075 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.007 2.007 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.944 1.986 grid_integrate_task_list 119 12.3 1.831 1.926 1.831 1.926 ot_diis_step 108 11.5 0.012 0.012 1.839 1.840 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.839 1.839 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.725 1.735 cp_fm_diag_elpa_base 50 14.0 1.688 1.707 1.723 1.733 mp_sum_l 7287 12.8 1.136 1.715 1.136 1.715 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.644 1.656 fft_wrap_pw1pw2_140 487 13.2 0.245 0.258 1.560 1.605 potential_pw2rs 119 12.3 0.009 0.009 1.593 1.604 acc_transpose_blocks_sync 82296 16.5 1.405 1.550 1.405 1.550 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.484 1.497 fft3d_ps 1201 14.6 0.553 0.606 1.465 1.495 wfi_extrapolate 11 7.9 0.001 0.001 1.469 1.469 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.783 1.392 transfer_rs2pw 487 10.6 0.004 0.005 1.241 1.338 grid_collocate_task_list 119 9.7 1.248 1.328 1.248 1.328 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.308 1.323 cp_fm_upper_to_full 72 14.2 0.827 1.180 0.827 1.180 acc_transpose_blocks_kernels 27432 16.5 0.270 0.279 1.110 1.165 jit_kernel_multiply 6 16.0 0.291 1.164 0.291 1.164 make_images_data 4572 15.5 0.047 0.051 0.981 1.161 dbcsr_complete_redistribute 329 12.2 0.122 0.152 0.827 1.118 hybrid_alltoall_any 4725 16.4 0.065 0.154 0.818 1.078 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.072 1.073 transfer_pw2rs 487 13.2 0.004 0.004 0.995 1.006 mp_alltoall_i22 627 13.8 0.625 0.950 0.625 0.950 arnoldi_extremal 119 11.4 0.002 0.002 0.906 0.932 arnoldi_normal_ev 119 12.4 0.372 0.444 0.904 0.930 mp_alltoall_d11v 2130 13.8 0.812 0.928 0.812 0.928 mp_sum_d 4133 12.0 0.501 0.917 0.501 0.917 jit_kernel_transpose 5 15.6 0.840 0.891 0.840 0.891 cp_fm_cholesky_invert 11 10.9 0.879 0.882 0.879 0.882 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.597 0.881 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.877 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.847 0.852 mp_alltoall_z22v 1201 16.6 0.794 0.824 0.794 0.824 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.655000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.000000, yerr=2.412091 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 622.956544E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.027 28.380 28.381 qs_mol_dyn_low 1 2.0 0.003 0.004 28.217 28.225 qs_forces 11 3.9 0.002 0.003 28.157 28.158 qs_energies 11 4.9 0.001 0.001 26.466 26.469 scf_env_do_scf 11 5.9 0.001 0.001 21.531 21.531 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 19.111 19.111 velocity_verlet 10 3.0 0.001 0.002 14.428 14.431 dbcsr_multiply_generic 2286 12.5 0.092 0.098 13.306 13.373 qs_scf_new_mos 108 7.5 0.001 0.001 11.652 11.681 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.652 11.681 multiply_cannon 2286 13.5 0.222 0.228 10.840 11.305 ot_scf_mini 108 9.5 0.002 0.002 10.954 10.980 multiply_cannon_loop 2286 14.5 0.644 0.677 9.964 10.109 multiply_cannon_multrec 9144 15.5 1.894 2.078 6.184 6.400 ot_mini 108 10.5 0.001 0.001 6.362 6.394 rebuild_ks_matrix 119 8.3 0.000 0.000 5.668 5.687 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.667 5.687 qs_ot_get_derivative 108 11.5 0.001 0.001 5.089 5.116 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.039 5.056 dbcsr_mm_accdrv_process 12550 15.8 3.582 4.202 4.178 4.248 init_scf_run 11 5.9 0.000 0.001 3.509 3.509 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.509 3.509 sum_up_and_integrate 119 10.3 0.001 0.001 3.376 3.382 integrate_v_rspace 119 11.3 0.003 0.003 3.365 3.371 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.247 3.252 calculate_rho_elec 119 8.7 0.060 0.061 3.246 3.252 qs_ot_get_p 119 10.4 0.001 0.001 2.737 2.773 init_scf_loop 11 6.9 0.000 0.000 2.400 2.402 calculate_first_density_matrix 1 7.0 0.000 0.000 2.385 2.387 grid_integrate_task_list 119 12.3 1.866 1.956 1.866 1.956 pw_transfer 1439 11.6 0.065 0.068 1.937 1.946 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.844 1.854 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.851 1.852 make_m2s 4572 13.5 0.034 0.035 1.721 1.849 acc_transpose_blocks 9144 15.5 0.041 0.043 1.739 1.797 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.772 1.774 make_images 4572 14.5 0.270 0.301 1.634 1.760 density_rs2pw 119 9.7 0.003 0.004 1.667 1.744 calculate_dm_sparse 119 9.5 0.000 0.000 1.724 1.742 mp_waitall_1 115863 16.7 1.229 1.741 1.229 1.741 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.701 1.709 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.686 1.706 prepare_preconditioner 11 7.9 0.000 0.000 1.682 1.692 make_preconditioner 11 8.9 0.000 0.000 1.682 1.692 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.572 1.598 fft_wrap_pw1pw2_140 487 13.2 0.322 0.330 1.530 1.542 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.531 1.531 jit_kernel_multiply 8 15.6 0.557 1.461 0.557 1.461 grid_collocate_task_list 119 9.7 1.296 1.361 1.296 1.361 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.324 1.339 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.278 1.286 cp_fm_diag_elpa_base 50 14.0 1.251 1.267 1.277 1.285 fft3d_ps 1201 14.6 0.558 0.569 1.259 1.265 ot_diis_step 108 11.5 0.013 0.013 1.261 1.261 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.210 1.240 apply_single 119 13.6 0.000 0.000 1.209 1.239 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.218 1.218 potential_pw2rs 119 12.3 0.010 0.011 1.193 1.196 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.122 1.126 wfi_extrapolate 11 7.9 0.001 0.001 1.073 1.073 acc_transpose_blocks_kernels 9144 16.5 0.118 0.119 0.957 0.959 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.925 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.717 0.892 make_images_data 4572 15.5 0.042 0.046 0.729 0.872 transfer_rs2pw 487 10.6 0.004 0.004 0.758 0.844 jit_kernel_transpose 5 15.6 0.839 0.841 0.839 0.841 cp_fm_cholesky_invert 11 10.9 0.838 0.841 0.838 0.841 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.809 0.816 mp_alltoall_d11v 2130 13.8 0.697 0.813 0.697 0.813 acc_transpose_blocks_sync 27432 16.5 0.725 0.781 0.725 0.781 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.750 0.752 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.666 0.716 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.324 0.649 transfer_pw2rs 487 13.2 0.003 0.004 0.636 0.637 mp_alltoall_z22v 1201 16.6 0.574 0.605 0.574 0.605 mp_allgather_i34 2286 14.5 0.195 0.587 0.195 0.587 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.381000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=588.636364, yerr=8.238190 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 777.908224E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.034 42.459 42.461 qs_mol_dyn_low 1 2.0 0.003 0.004 42.236 42.243 qs_forces 11 3.9 0.002 0.003 42.081 42.083 qs_energies 11 4.9 0.013 0.028 40.079 40.083 scf_env_do_scf 11 5.9 0.001 0.002 34.040 34.040 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.323 26.325 velocity_verlet 10 3.0 0.002 0.002 23.757 23.774 dbcsr_multiply_generic 2286 12.5 0.099 0.103 19.000 19.143 qs_scf_new_mos 108 7.5 0.001 0.001 17.044 17.141 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.044 17.140 multiply_cannon 2286 13.5 0.297 0.306 15.193 16.011 ot_scf_mini 108 9.5 0.002 0.002 15.872 15.970 multiply_cannon_loop 2286 14.5 0.872 0.883 13.958 14.808 ot_mini 108 10.5 0.001 0.001 9.668 9.783 multiply_cannon_multrec 9144 15.5 3.427 4.777 8.828 8.924 qs_ot_get_derivative 108 11.5 0.001 0.001 7.636 7.736 init_scf_loop 11 6.9 0.000 0.000 7.690 7.694 rebuild_ks_matrix 119 8.3 0.000 0.001 7.067 7.209 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.067 7.209 prepare_preconditioner 11 7.9 0.000 0.000 6.711 6.725 make_preconditioner 11 8.9 0.000 0.000 6.711 6.725 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.277 6.607 dbcsr_mm_accdrv_process 12550 15.8 4.664 6.552 5.262 6.584 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.358 6.487 cp_fm_upper_to_full 72 14.2 3.146 4.529 3.146 4.529 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.022 4.079 calculate_rho_elec 119 8.7 0.118 0.121 4.021 4.079 init_scf_run 11 5.9 0.000 0.001 3.961 3.961 scf_env_initial_rho_setup 11 6.9 0.022 0.045 3.960 3.960 sum_up_and_integrate 119 10.3 0.001 0.001 3.742 3.751 integrate_v_rspace 119 11.3 0.003 0.004 3.731 3.741 qs_ot_get_p 119 10.4 0.001 0.001 3.284 3.418 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.808 3.207 mp_waitall_1 94719 16.7 2.238 3.165 2.238 3.165 dbcsr_complete_redistribute 329 12.2 0.285 0.289 1.947 2.749 pw_transfer 1439 11.6 0.069 0.069 2.547 2.555 calculate_first_density_matrix 1 7.0 0.000 0.000 2.460 2.535 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.181 2.489 apply_single 119 13.6 0.000 0.000 2.180 2.489 calculate_dm_sparse 119 9.5 0.000 0.000 2.409 2.462 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.449 2.457 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.653 2.451 make_m2s 4572 13.5 0.037 0.038 2.287 2.431 make_images 4572 14.5 0.356 0.390 2.168 2.310 mp_alltoall_i22 627 13.8 1.471 2.289 1.471 2.289 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.429 2.219 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 1.356 2.205 grid_integrate_task_list 119 12.3 2.084 2.121 2.084 2.121 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.044 2.094 fft_wrap_pw1pw2_140 487 13.2 0.576 0.580 2.078 2.086 density_rs2pw 119 9.7 0.003 0.004 1.998 2.019 ot_diis_step 108 11.5 0.014 0.014 2.006 2.006 acc_transpose_blocks 9144 15.5 0.043 0.044 1.932 1.957 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.934 1.936 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.922 1.923 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.772 1.773 mp_sum_l 7287 12.8 0.977 1.741 0.977 1.741 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.611 1.637 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.578 1.579 grid_collocate_task_list 119 9.7 1.525 1.555 1.525 1.555 fft3d_ps 1201 14.6 0.593 0.603 1.544 1.550 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.400 1.451 cp_fm_cholesky_invert 11 10.9 1.377 1.380 1.377 1.380 wfi_extrapolate 11 7.9 0.001 0.001 1.365 1.365 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.310 1.332 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.305 1.305 cp_fm_diag_elpa_base 50 14.0 1.160 1.213 1.304 1.304 potential_pw2rs 119 12.3 0.014 0.014 1.249 1.254 mp_alltoall_d11v 2130 13.8 1.188 1.252 1.188 1.252 hybrid_alltoall_any 4725 16.4 0.090 0.149 1.037 1.246 acc_transpose_blocks_sync 27432 16.5 1.117 1.138 1.117 1.138 make_images_data 4572 15.5 0.046 0.049 0.955 1.136 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.100 1.120 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.994 1.023 qs_create_task_list 11 7.9 0.001 0.001 0.930 0.941 generate_qs_task_list 11 8.9 0.367 0.387 0.929 0.940 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.920 0.932 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.461000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=732.545455, yerr=12.390345 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 499.748864E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1125451. 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 0.019 0.058 83.607 83.609 qs_mol_dyn_low 1 2.0 0.003 0.007 82.831 83.211 qs_forces 11 3.9 0.003 0.004 82.631 82.633 qs_energies 11 4.9 0.001 0.001 79.758 79.780 scf_env_do_scf 11 5.9 0.000 0.001 70.647 70.649 scf_env_do_scf_inner_loop 99 6.5 0.075 0.297 65.225 65.225 dbcsr_multiply_generic 2055 12.4 0.106 0.109 51.761 52.063 qs_scf_new_mos 99 7.5 0.000 0.001 47.659 47.812 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.659 47.812 ot_scf_mini 99 9.5 0.002 0.002 45.240 45.346 multiply_cannon 2055 13.4 0.183 0.187 43.002 44.062 velocity_verlet 10 3.0 0.001 0.001 43.178 43.178 multiply_cannon_loop 2055 14.4 1.799 1.838 42.031 43.146 ot_mini 99 10.5 0.001 0.001 26.759 26.879 qs_ot_get_derivative 99 11.5 0.001 0.001 19.971 20.095 multiply_cannon_multrec 49320 15.4 11.344 12.040 17.537 18.350 rebuild_ks_matrix 110 8.3 0.000 0.000 14.441 14.640 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.441 14.640 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.636 12.820 mp_waitall_1 220248 16.4 10.957 12.225 10.957 12.225 multiply_cannon_sync_h2d 49320 15.4 9.558 10.072 9.558 10.072 qs_ot_get_p 110 10.4 0.001 0.001 9.858 10.016 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.611 8.168 multiply_cannon_metrocomm3 49320 15.4 0.084 0.088 6.656 7.951 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.191 7.683 apply_single 110 13.6 0.000 0.000 7.191 7.683 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.810 7.058 calculate_rho_elec 110 8.6 0.020 0.025 6.809 7.057 init_scf_run 11 5.9 0.000 0.001 7.041 7.041 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.040 7.041 sum_up_and_integrate 110 10.3 0.002 0.003 6.992 7.007 integrate_v_rspace 110 11.3 0.003 0.003 6.967 6.987 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.700 6.744 ot_diis_step 99 11.5 0.006 0.006 6.581 6.581 dbcsr_mm_accdrv_process 87628 16.1 3.051 3.145 6.063 6.315 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.739 5.739 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.508 5.565 mp_sum_l 6594 12.7 4.456 5.454 4.456 5.454 init_scf_loop 11 6.9 0.000 0.000 5.393 5.394 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.169 5.198 cp_fm_diag_elpa_base 48 14.0 5.155 5.183 5.167 5.196 wfi_extrapolate 11 7.9 0.001 0.001 4.038 4.038 make_m2s 4110 13.4 0.060 0.065 3.874 3.974 calculate_dm_sparse 110 9.5 0.001 0.001 3.782 3.891 make_images 4110 14.4 0.177 0.189 3.779 3.883 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.024 3.857 3.861 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.462 3.730 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.507 3.577 density_rs2pw 110 9.6 0.004 0.005 3.327 3.506 grid_integrate_task_list 110 12.3 3.259 3.405 3.259 3.405 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.348 3.403 prepare_preconditioner 11 7.9 0.000 0.000 3.250 3.269 make_preconditioner 11 8.9 0.000 0.000 3.250 3.269 mp_alltoall_d11v 2046 13.8 2.555 3.192 2.555 3.192 pw_transfer 1331 11.6 0.055 0.066 3.058 3.135 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.048 3.093 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.969 3.049 calculate_first_density_matrix 1 7.0 0.000 0.000 2.894 2.908 jit_kernel_multiply 13 15.9 2.734 2.748 2.734 2.748 acc_transpose_blocks 49320 15.4 0.212 0.218 2.694 2.746 fft_wrap_pw1pw2_140 451 13.1 0.389 0.430 2.540 2.639 potential_pw2rs 110 12.3 0.005 0.006 2.592 2.610 fft3d_ps 1111 14.6 0.795 0.882 2.265 2.321 grid_collocate_task_list 110 9.6 2.161 2.276 2.161 2.276 mp_waitany 14300 13.8 1.825 2.134 1.825 2.134 transfer_rs2pw 451 10.6 0.005 0.006 1.882 2.035 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.934 1.955 make_images_data 4110 15.4 0.043 0.047 1.757 1.885 cp_fm_cholesky_invert 11 10.9 1.806 1.810 1.806 1.810 mp_sum_d 3889 11.9 1.317 1.804 1.317 1.804 hybrid_alltoall_any 4261 16.3 0.085 0.483 1.516 1.790 transfer_pw2rs 451 13.1 0.006 0.007 1.763 1.772 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.651 1.696 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.609000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.000000, yerr=1.858641 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 593.330176E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2629382. 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 0.012 0.029 69.931 69.931 qs_mol_dyn_low 1 2.0 0.003 0.004 69.637 69.646 qs_forces 11 3.9 0.003 0.003 69.556 69.557 qs_energies 11 4.9 0.001 0.002 66.198 66.202 scf_env_do_scf 11 5.9 0.000 0.001 57.363 57.366 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.588 49.589 dbcsr_multiply_generic 2055 12.4 0.116 0.120 38.361 38.490 velocity_verlet 10 3.0 0.001 0.001 36.558 36.560 qs_scf_new_mos 99 7.5 0.001 0.001 33.567 33.693 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.566 33.692 multiply_cannon 2055 13.4 0.223 0.245 31.607 32.630 ot_scf_mini 99 9.5 0.003 0.003 31.889 32.004 multiply_cannon_loop 2055 14.4 1.163 1.189 30.332 31.210 ot_mini 99 10.5 0.001 0.001 18.569 18.699 multiply_cannon_multrec 24660 15.4 7.014 8.471 14.249 15.593 rebuild_ks_matrix 110 8.3 0.000 0.000 13.632 13.725 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.631 13.725 qs_ot_get_derivative 99 11.5 0.001 0.001 12.800 12.918 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.983 12.061 mp_waitall_1 176588 16.5 7.570 9.789 7.570 9.789 init_scf_loop 11 6.9 0.000 0.000 7.737 7.738 multiply_cannon_metrocomm3 24660 15.4 0.071 0.075 5.070 7.612 dbcsr_mm_accdrv_process 52282 16.1 5.724 6.575 7.064 7.383 multiply_cannon_sync_h2d 24660 15.4 6.324 7.383 6.324 7.383 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.453 7.063 apply_single 110 13.6 0.000 0.001 6.452 7.063 qs_ot_get_p 110 10.4 0.001 0.001 6.699 6.841 sum_up_and_integrate 110 10.3 0.001 0.002 6.484 6.496 integrate_v_rspace 110 11.3 0.003 0.003 6.457 6.468 init_scf_run 11 5.9 0.000 0.002 6.428 6.428 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.427 6.428 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.012 6.022 calculate_rho_elec 110 8.6 0.039 0.047 6.011 6.022 ot_diis_step 99 11.5 0.010 0.011 5.719 5.720 prepare_preconditioner 11 7.9 0.000 0.000 5.672 5.687 make_preconditioner 11 8.9 0.000 0.000 5.671 5.687 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.787 5.504 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.245 5.397 make_m2s 4110 13.4 0.057 0.060 4.335 4.776 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.722 4.742 make_images 4110 14.4 0.411 0.471 4.226 4.662 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.258 4.258 pw_transfer 1331 11.6 0.066 0.076 3.626 3.770 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.675 3.687 cp_fm_diag_elpa_base 48 14.0 3.628 3.649 3.673 3.683 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.519 3.667 wfi_extrapolate 11 7.9 0.001 0.001 3.547 3.547 density_rs2pw 110 9.6 0.004 0.005 3.255 3.441 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.420 3.421 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.296 3.377 grid_integrate_task_list 110 12.3 3.160 3.347 3.160 3.347 calculate_dm_sparse 110 9.5 0.001 0.001 3.130 3.154 fft_wrap_pw1pw2_140 451 13.1 0.459 0.474 2.954 3.102 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.059 3.090 hybrid_alltoall_any 4261 16.3 0.106 0.463 2.029 2.812 make_images_data 4110 15.4 0.048 0.053 2.346 2.787 calculate_first_density_matrix 1 7.0 0.000 0.000 2.785 2.786 fft3d_ps 1111 14.6 1.113 1.337 2.617 2.774 cp_fm_cholesky_invert 11 10.9 2.672 2.679 2.672 2.679 mp_sum_l 6594 12.7 1.804 2.442 1.804 2.442 potential_pw2rs 110 12.3 0.008 0.009 2.354 2.367 grid_collocate_task_list 110 9.6 2.166 2.319 2.166 2.319 acc_transpose_blocks 24660 15.4 0.115 0.119 2.149 2.178 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.981 2.006 mp_alltoall_d11v 2046 13.8 1.807 1.978 1.807 1.978 jit_kernel_multiply 9 16.4 0.978 1.943 0.978 1.943 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.892 1.893 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.806 1.818 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.688 1.698 transfer_rs2pw 451 10.6 0.006 0.007 1.519 1.645 mp_allgather_i34 2055 14.4 0.584 1.618 0.584 1.618 multiply_cannon_metrocomm4 22605 15.4 0.078 0.083 0.789 1.594 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.387 1.492 mp_irecv_dv 57340 16.2 0.662 1.472 0.662 1.472 dbcsr_complete_redistribute 325 12.2 0.243 0.295 1.154 1.423 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.931000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.818182, yerr=7.732084 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 667.820032E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.061 61.784 61.785 qs_mol_dyn_low 1 2.0 0.003 0.003 61.406 61.419 qs_forces 11 3.9 0.003 0.003 61.319 61.321 qs_energies 11 4.9 0.002 0.003 58.059 58.064 scf_env_do_scf 11 5.9 0.000 0.001 49.577 49.577 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.693 40.694 velocity_verlet 10 3.0 0.001 0.002 33.409 33.412 dbcsr_multiply_generic 2055 12.4 0.107 0.112 29.655 29.983 qs_scf_new_mos 99 7.5 0.001 0.001 25.850 25.981 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.850 25.980 ot_scf_mini 99 9.5 0.002 0.003 24.582 24.722 multiply_cannon 2055 13.4 0.210 0.218 23.169 24.510 multiply_cannon_loop 2055 14.4 0.816 0.843 21.939 23.174 ot_mini 99 10.5 0.001 0.001 14.035 14.180 rebuild_ks_matrix 110 8.3 0.000 0.000 12.351 12.517 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.350 12.517 multiply_cannon_multrec 16440 15.4 3.557 4.732 10.206 11.293 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.844 10.994 mp_waitall_1 139946 16.5 7.391 10.291 7.391 10.291 qs_ot_get_derivative 99 11.5 0.001 0.001 9.496 9.637 init_scf_loop 11 6.9 0.000 0.000 8.840 8.841 multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.653 7.669 prepare_preconditioner 11 7.9 0.000 0.000 7.017 7.039 make_preconditioner 11 8.9 0.000 0.000 7.017 7.039 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.361 6.726 dbcsr_mm_accdrv_process 34862 16.1 5.800 6.270 6.495 6.678 sum_up_and_integrate 110 10.3 0.001 0.002 6.386 6.399 integrate_v_rspace 110 11.3 0.003 0.003 6.360 6.373 init_scf_run 11 5.9 0.000 0.007 6.003 6.004 scf_env_initial_rho_setup 11 6.9 0.005 0.007 6.003 6.003 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.858 5.868 calculate_rho_elec 110 8.6 0.059 0.059 5.858 5.867 qs_ot_get_p 110 10.4 0.001 0.001 5.626 5.781 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.008 5.519 apply_single 110 13.6 0.000 0.000 5.008 5.519 make_m2s 4110 13.4 0.049 0.051 4.327 4.715 make_images 4110 14.4 0.401 0.527 4.213 4.603 ot_diis_step 99 11.5 0.011 0.011 4.504 4.505 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.937 3.942 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.278 3.893 multiply_cannon_sync_h2d 16440 15.4 3.180 3.734 3.180 3.734 pw_transfer 1331 11.6 0.066 0.073 3.629 3.642 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.544 3.544 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.522 3.536 grid_integrate_task_list 110 12.3 3.192 3.397 3.192 3.397 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.292 3.294 density_rs2pw 110 9.6 0.004 0.005 3.078 3.250 fft_wrap_pw1pw2_140 451 13.1 0.579 0.586 3.031 3.050 wfi_extrapolate 11 7.9 0.001 0.001 3.019 3.019 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.978 2.987 cp_fm_diag_elpa_base 48 14.0 2.911 2.943 2.976 2.985 hybrid_alltoall_any 4261 16.3 0.109 0.377 2.241 2.982 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.911 2.971 make_images_data 4110 15.4 0.045 0.049 2.461 2.911 calculate_first_density_matrix 1 7.0 0.000 0.000 2.891 2.897 cp_fm_cholesky_invert 11 10.9 2.787 2.794 2.787 2.794 multiply_cannon_metrocomm4 14385 15.4 0.048 0.053 0.906 2.595 calculate_dm_sparse 110 9.5 0.001 0.001 2.546 2.577 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.502 2.575 fft3d_ps 1111 14.6 1.090 1.100 2.465 2.481 mp_irecv_dv 48980 15.7 0.831 2.460 0.831 2.460 grid_collocate_task_list 110 9.6 2.225 2.416 2.225 2.416 mp_sum_l 6594 12.7 1.543 2.240 1.543 2.240 potential_pw2rs 110 12.3 0.011 0.012 2.202 2.212 mp_alltoall_d11v 2046 13.8 1.906 2.135 1.906 2.135 qs_energies_init_hamiltonians 11 5.9 0.009 0.022 2.011 2.012 dbcsr_complete_redistribute 325 12.2 0.346 0.415 1.497 1.937 cp_fm_upper_to_full 70 14.2 1.409 1.775 1.409 1.775 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.701 1.719 mp_allgather_i34 2055 14.4 0.546 1.685 0.546 1.685 cp_fm_cholesky_decompose 22 10.9 1.650 1.669 1.650 1.669 acc_transpose_blocks 16440 15.4 0.076 0.078 1.582 1.648 transfer_rs2pw 451 10.6 0.005 0.006 1.337 1.521 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.472 1.485 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.355 1.484 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.006 1.454 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.321 1.329 mp_waitany 17072 13.8 1.121 1.274 1.121 1.274 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.785000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.636364, yerr=7.854040 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 734.781440E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.034 66.976 66.981 qs_mol_dyn_low 1 2.0 0.003 0.003 66.265 66.277 qs_forces 11 3.9 0.003 0.003 66.197 66.198 qs_energies 11 4.9 0.001 0.001 62.821 62.825 scf_env_do_scf 11 5.9 0.000 0.001 54.293 54.296 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 42.123 42.124 velocity_verlet 10 3.0 0.002 0.002 36.954 36.957 dbcsr_multiply_generic 2055 12.4 0.120 0.127 31.206 31.414 qs_scf_new_mos 99 7.5 0.001 0.001 27.619 27.724 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.619 27.724 ot_scf_mini 99 9.5 0.002 0.003 25.944 26.055 multiply_cannon 2055 13.4 0.237 0.254 24.115 25.379 multiply_cannon_loop 2055 14.4 1.401 1.469 22.675 23.278 ot_mini 99 10.5 0.001 0.001 15.102 15.224 multiply_cannon_multrec 24660 15.4 4.213 7.113 13.684 14.806 rebuild_ks_matrix 110 8.3 0.000 0.000 12.659 12.783 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.659 12.783 init_scf_loop 11 6.9 0.000 0.000 12.131 12.132 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.270 11.379 qs_ot_get_derivative 99 11.5 0.001 0.001 10.916 11.022 dbcsr_mm_accdrv_process 52304 16.0 7.960 9.461 9.313 10.357 prepare_preconditioner 11 7.9 0.000 0.000 9.658 9.675 make_preconditioner 11 8.9 0.000 0.000 9.658 9.675 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.917 9.347 sum_up_and_integrate 110 10.3 0.001 0.002 6.272 6.587 integrate_v_rspace 110 11.3 0.003 0.003 6.246 6.560 make_m2s 4110 13.4 0.059 0.063 5.464 5.877 qs_ot_get_p 110 10.4 0.001 0.001 5.686 5.836 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.768 5.778 calculate_rho_elec 110 8.6 0.078 0.081 5.767 5.777 mp_waitall_1 121746 16.5 4.127 5.776 4.127 5.776 init_scf_run 11 5.9 0.000 0.002 5.772 5.773 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.772 5.773 make_images 4110 14.4 0.581 0.706 5.323 5.732 cp_fm_upper_to_full 70 14.2 3.315 4.790 3.315 4.790 ot_diis_step 99 11.5 0.011 0.011 4.146 4.146 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.047 4.136 apply_single 110 13.6 0.000 0.000 4.047 4.136 pw_transfer 1331 11.6 0.066 0.075 3.712 4.043 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.605 3.939 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.837 3.853 dbcsr_complete_redistribute 325 12.2 0.472 0.526 2.668 3.778 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.492 3.541 fft_wrap_pw1pw2_140 451 13.1 0.610 0.633 3.120 3.456 grid_integrate_task_list 110 12.3 3.277 3.452 3.277 3.452 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.319 3.375 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.279 3.279 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.157 3.254 hybrid_alltoall_any 4261 16.3 0.122 0.456 2.287 3.186 make_images_data 4110 15.4 0.049 0.053 2.720 3.133 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.082 3.084 calculate_dm_sparse 110 9.5 0.001 0.001 3.006 3.043 multiply_cannon_metrocomm3 24660 15.4 0.037 0.039 1.372 3.008 density_rs2pw 110 9.6 0.004 0.004 2.880 2.996 wfi_extrapolate 11 7.9 0.001 0.001 2.984 2.984 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.732 2.813 fft3d_ps 1111 14.6 1.085 1.115 2.486 2.800 mp_alltoall_i22 605 13.7 1.620 2.794 1.620 2.794 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.751 2.760 cp_fm_diag_elpa_base 48 14.0 2.608 2.664 2.749 2.758 calculate_first_density_matrix 1 7.0 0.000 0.000 2.695 2.697 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.653 2.689 cp_fm_cholesky_invert 11 10.9 2.582 2.593 2.582 2.593 multiply_cannon_sync_h2d 24660 15.4 2.367 2.581 2.367 2.581 acc_transpose_blocks 24660 15.4 0.113 0.116 2.381 2.505 grid_collocate_task_list 110 9.6 2.264 2.448 2.264 2.448 potential_pw2rs 110 12.3 0.012 0.013 2.082 2.384 qs_energies_init_hamiltonians 11 5.9 0.009 0.024 2.252 2.253 jit_kernel_multiply 8 15.7 1.008 2.182 1.008 2.182 mp_alltoall_d11v 2046 13.8 1.785 2.068 1.785 2.068 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.785 1.824 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.707 mp_allgather_i34 2055 14.4 0.523 1.664 0.523 1.664 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.631 1.643 cp_fm_cholesky_decompose 22 10.9 1.582 1.639 1.582 1.639 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.573 1.593 mp_alltoall_z22v 1111 16.6 1.185 1.530 1.185 1.530 mp_sum_l 6594 12.7 0.932 1.520 0.932 1.520 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.855 1.500 acc_transpose_blocks_sync 73980 16.4 1.367 1.487 1.367 1.487 mp_irecv_dv 62702 16.1 0.750 1.413 0.750 1.413 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.981000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.090909, yerr=9.317184 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 848.445440E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.037 55.714 55.715 qs_mol_dyn_low 1 2.0 0.003 0.003 55.454 55.467 qs_forces 11 3.9 0.003 0.003 55.373 55.375 qs_energies 11 4.9 0.001 0.002 51.744 51.750 scf_env_do_scf 11 5.9 0.000 0.001 43.189 43.189 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.120 35.120 velocity_verlet 10 3.0 0.002 0.002 31.090 31.094 dbcsr_multiply_generic 2055 12.4 0.105 0.110 23.553 23.696 qs_scf_new_mos 99 7.5 0.001 0.001 20.634 20.684 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.634 20.683 ot_scf_mini 99 9.5 0.002 0.002 19.382 19.403 multiply_cannon 2055 13.4 0.236 0.247 17.961 19.313 multiply_cannon_loop 2055 14.4 0.601 0.623 16.680 16.939 rebuild_ks_matrix 110 8.3 0.000 0.000 11.911 11.937 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.911 11.937 ot_mini 99 10.5 0.001 0.001 10.678 10.690 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.630 10.654 multiply_cannon_multrec 8220 15.4 3.174 4.331 7.950 8.908 init_scf_loop 11 6.9 0.000 0.000 8.023 8.023 mp_waitall_1 103326 16.6 5.804 7.356 5.804 7.356 qs_ot_get_derivative 99 11.5 0.001 0.001 6.992 7.010 sum_up_and_integrate 110 10.3 0.001 0.002 6.178 6.190 integrate_v_rspace 110 11.3 0.003 0.003 6.151 6.163 prepare_preconditioner 11 7.9 0.000 0.000 6.049 6.053 make_preconditioner 11 8.9 0.000 0.000 6.049 6.053 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.943 5.956 calculate_rho_elec 110 8.6 0.114 0.114 5.942 5.955 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.627 5.710 dbcsr_mm_accdrv_process 17442 15.9 3.037 4.133 4.637 5.589 init_scf_run 11 5.9 0.000 0.002 5.429 5.429 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.429 5.429 qs_ot_get_p 110 10.4 0.001 0.001 4.747 4.761 make_m2s 4110 13.4 0.038 0.039 4.250 4.542 make_images 4110 14.4 0.654 0.715 4.121 4.413 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.941 4.193 pw_transfer 1331 11.6 0.066 0.071 3.828 3.835 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.729 3.785 apply_single 110 13.6 0.000 0.000 3.729 3.784 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.720 3.729 ot_diis_step 99 11.5 0.012 0.012 3.661 3.661 grid_integrate_task_list 110 12.3 3.361 3.523 3.361 3.523 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.375 3.380 fft_wrap_pw1pw2_140 451 13.1 0.777 0.787 3.214 3.232 density_rs2pw 110 9.6 0.004 0.004 2.920 3.043 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.036 3.036 cp_fm_cholesky_invert 11 10.9 2.923 2.927 2.923 2.927 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.911 2.912 hybrid_alltoall_any 4261 16.3 0.201 0.855 2.306 2.838 wfi_extrapolate 11 7.9 0.001 0.001 2.686 2.686 make_images_data 4110 15.4 0.041 0.047 2.283 2.682 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.660 2.661 calculate_first_density_matrix 1 7.0 0.000 0.000 2.647 2.649 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.551 2.559 grid_collocate_task_list 110 9.6 2.369 2.552 2.369 2.552 calculate_dm_sparse 110 9.5 0.001 0.001 2.475 2.511 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.473 2.480 cp_fm_diag_elpa_base 48 14.0 2.416 2.437 2.471 2.479 multiply_cannon_sync_h2d 8220 15.4 2.387 2.477 2.387 2.477 fft3d_ps 1111 14.6 1.138 1.179 2.385 2.400 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.010 2.037 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 1.987 potential_pw2rs 110 12.3 0.015 0.015 1.979 1.982 mp_alltoall_d11v 2046 13.8 1.739 1.954 1.739 1.954 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.922 1.936 jit_kernel_multiply 8 15.6 1.289 1.793 1.289 1.793 cp_fm_cholesky_decompose 22 10.9 1.662 1.684 1.662 1.684 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.609 1.611 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.487 1.599 mp_allgather_i34 2055 14.4 0.451 1.545 0.451 1.545 dbcsr_complete_redistribute 325 12.2 0.564 0.583 1.420 1.520 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.428 1.443 acc_transpose_blocks 8220 15.4 0.039 0.040 1.375 1.412 qs_create_task_list 11 7.9 0.001 0.001 1.207 1.306 generate_qs_task_list 11 8.9 0.372 0.439 1.206 1.305 transfer_rs2pw 451 10.6 0.005 0.005 1.124 1.272 mp_waitany 9240 13.8 1.063 1.212 1.063 1.212 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.194 1.211 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.715000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=801.363636, yerr=10.890135 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 1.360257E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.071 0.260 87.602 87.670 qs_mol_dyn_low 1 2.0 0.003 0.003 87.032 87.044 qs_forces 11 3.9 0.003 0.004 86.955 86.956 qs_energies 11 4.9 0.002 0.002 82.851 82.854 scf_env_do_scf 11 5.9 0.001 0.001 72.529 72.529 velocity_verlet 10 3.0 0.002 0.003 55.512 55.519 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.072 44.074 dbcsr_multiply_generic 2055 12.4 0.119 0.124 29.808 29.910 init_scf_loop 11 6.9 0.000 0.000 28.384 28.388 qs_scf_new_mos 99 7.5 0.001 0.001 26.898 26.927 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.897 26.926 prepare_preconditioner 11 7.9 0.000 0.000 26.244 26.253 make_preconditioner 11 8.9 0.000 0.000 26.244 26.253 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.429 25.718 ot_scf_mini 99 9.5 0.002 0.002 25.099 25.131 multiply_cannon 2055 13.4 0.335 0.361 22.616 23.338 multiply_cannon_loop 2055 14.4 0.821 0.837 20.846 21.292 cp_fm_upper_to_full 70 14.2 12.763 18.302 12.763 18.302 ot_mini 99 10.5 0.001 0.001 14.225 14.256 rebuild_ks_matrix 110 8.3 0.000 0.001 13.666 13.702 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.666 13.702 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.405 12.437 dbcsr_complete_redistribute 325 12.2 1.013 1.041 7.369 10.586 multiply_cannon_multrec 8220 15.4 4.045 4.176 9.963 10.074 qs_ot_get_derivative 99 11.5 0.001 0.001 9.669 9.695 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.358 9.573 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.799 8.981 mp_alltoall_i22 605 13.7 5.412 8.650 5.412 8.650 mp_waitall_1 84994 16.7 7.432 8.267 7.432 8.267 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.067 7.104 calculate_rho_elec 110 8.6 0.224 0.225 7.066 7.103 sum_up_and_integrate 110 10.3 0.002 0.002 6.688 6.703 integrate_v_rspace 110 11.3 0.004 0.004 6.660 6.675 init_scf_run 11 5.9 0.000 0.001 5.981 5.981 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.981 5.981 dbcsr_mm_accdrv_process 11614 15.7 3.874 4.115 5.771 5.962 make_m2s 4110 13.4 0.044 0.044 5.330 5.810 qs_ot_get_p 110 10.4 0.001 0.001 5.605 5.637 make_images 4110 14.4 0.891 0.947 5.141 5.620 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.864 5.355 apply_single 110 13.6 0.000 0.000 4.863 5.355 cp_fm_cholesky_invert 11 10.9 5.207 5.211 5.207 5.211 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.802 5.116 pw_transfer 1331 11.6 0.075 0.076 4.909 4.914 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.792 4.797 ot_diis_step 99 11.5 0.015 0.015 4.540 4.540 fft_wrap_pw1pw2_140 451 13.1 1.280 1.284 4.186 4.192 qs_ot_p2m_diag 48 11.0 0.151 0.157 4.041 4.051 grid_integrate_task_list 110 12.3 3.673 3.738 3.673 3.738 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.731 3.732 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.086 3.695 density_rs2pw 110 9.6 0.004 0.004 3.526 3.537 hybrid_alltoall_any 4261 16.3 0.264 0.571 2.803 3.531 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.525 3.526 make_images_data 4110 15.4 0.045 0.049 2.783 3.393 wfi_extrapolate 11 7.9 0.001 0.001 3.315 3.315 calculate_dm_sparse 110 9.5 0.001 0.001 3.172 3.203 multiply_cannon_sync_h2d 8220 15.4 3.128 3.148 3.128 3.148 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.144 3.146 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.945 2.945 cp_fm_diag_elpa_base 48 14.0 2.403 2.607 2.943 2.944 fft3d_ps 1111 14.6 1.299 1.303 2.843 2.848 grid_collocate_task_list 110 9.6 2.665 2.675 2.665 2.675 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.642 2.654 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.625 2.640 calculate_first_density_matrix 1 7.0 0.000 0.000 2.551 2.553 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.242 2.309 potential_pw2rs 110 12.3 0.021 0.021 2.219 2.221 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.101 2.182 mp_alltoall_d11v 2046 13.8 2.049 2.102 2.049 2.102 jit_kernel_multiply 10 15.2 1.701 1.998 1.701 1.998 cp_fm_cholesky_decompose 22 10.9 1.954 1.982 1.954 1.982 qs_create_task_list 11 7.9 0.001 0.003 1.879 1.926 generate_qs_task_list 11 8.9 0.731 0.784 1.878 1.925 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.859 1.863 acc_transpose_blocks 8220 15.4 0.040 0.041 1.770 1.798 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.742 1.783 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.670000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1229.727273, yerr=52.863617 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 631.439360E+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 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2529101. 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 0.010 0.030 207.385 207.386 qs_mol_dyn_low 1 2.0 0.003 0.004 206.932 206.946 qs_forces 11 3.9 0.005 0.006 206.844 206.846 qs_energies 11 4.9 0.002 0.002 201.256 201.270 scf_env_do_scf 11 5.9 0.001 0.001 184.690 184.695 scf_env_do_scf_inner_loop 117 6.6 0.048 0.094 163.841 163.843 dbcsr_multiply_generic 2507 12.6 0.180 0.184 125.872 126.391 qs_scf_new_mos 117 7.6 0.001 0.001 124.487 124.701 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.487 124.700 velocity_verlet 10 3.0 0.001 0.002 123.643 123.644 ot_scf_mini 117 9.6 0.003 0.003 117.793 117.982 multiply_cannon 2507 13.6 0.239 0.247 102.123 103.803 multiply_cannon_loop 2507 14.6 2.396 2.458 99.934 101.626 ot_mini 117 10.6 0.001 0.001 66.491 66.725 multiply_cannon_multrec 60168 15.6 31.746 33.407 41.729 43.332 qs_ot_get_derivative 117 11.6 0.001 0.001 41.760 41.957 rebuild_ks_matrix 128 8.3 0.001 0.001 33.549 33.994 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.037 33.548 33.993 mp_waitall_1 267128 16.5 28.887 32.272 28.887 32.272 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.108 30.529 qs_ot_get_p 128 10.4 0.001 0.001 29.536 29.895 multiply_cannon_sync_h2d 60168 15.6 26.370 28.290 26.370 28.290 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.251 24.920 apply_single 128 13.6 0.001 0.001 24.251 24.920 ot_diis_step 117 11.6 0.008 0.008 24.492 24.493 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.594 22.685 init_scf_loop 11 6.9 0.000 0.000 20.777 20.779 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.633 19.782 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.773 19.773 multiply_cannon_metrocomm3 60168 15.6 0.119 0.124 16.164 17.877 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.823 16.863 cp_fm_diag_elpa_base 83 14.4 16.753 16.795 16.819 16.860 prepare_preconditioner 11 7.9 0.000 0.000 15.778 15.823 make_preconditioner 11 8.9 0.000 0.000 15.778 15.822 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.016 15.183 make_m2s 5014 13.6 0.104 0.115 13.666 14.020 sum_up_and_integrate 128 10.3 0.002 0.004 13.980 14.018 integrate_v_rspace 128 11.3 0.004 0.004 13.922 13.960 make_images 5014 14.6 0.396 0.413 13.483 13.847 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.101 13.265 calculate_rho_elec 128 8.7 0.045 0.064 13.100 13.264 init_scf_run 11 5.9 0.000 0.002 12.434 12.435 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.434 12.435 mp_sum_l 7950 12.9 8.830 10.379 8.830 10.379 dbcsr_mm_accdrv_process 124484 16.2 4.700 4.858 9.551 10.075 wfi_extrapolate 11 7.9 0.001 0.001 9.091 9.091 cp_fm_cholesky_invert 11 10.9 9.028 9.036 9.028 9.036 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.494 8.681 calculate_dm_sparse 128 9.5 0.001 0.001 8.500 8.567 multiply_cannon_metrocomm1 60168 15.6 0.095 0.099 6.348 8.505 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.044 8.150 pw_transfer 1547 11.6 0.074 0.095 7.562 7.739 make_images_data 5014 15.6 0.066 0.073 6.662 7.585 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 7.360 7.537 grid_integrate_task_list 128 12.3 7.082 7.479 7.082 7.479 density_rs2pw 128 9.7 0.006 0.007 6.734 7.465 hybrid_alltoall_any 5200 16.5 0.297 2.272 5.846 7.172 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.794 6.809 fft_wrap_pw1pw2_140 523 13.2 1.127 1.162 6.476 6.656 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.929 6.109 fft3d_ps 1291 14.7 2.192 2.843 5.366 5.704 mp_alltoall_d11v 2415 14.1 4.282 5.284 4.282 5.284 grid_collocate_task_list 128 9.7 4.840 5.189 4.840 5.189 cp_fm_cholesky_decompose 22 10.9 4.579 4.592 4.579 4.592 potential_pw2rs 128 12.3 0.009 0.010 4.484 4.522 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.386000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.272727, yerr=6.675476 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/16/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 2.199914E+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 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 843.247616E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57903. MP_Allreduce 11138 958. MP_Sync 87 MP_Alltoall 1983 5903276. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.354 191.017 191.326 qs_mol_dyn_low 1 2.0 0.003 0.004 190.299 190.386 qs_forces 11 3.9 0.006 0.019 190.197 190.199 qs_energies 11 4.9 0.007 0.047 183.374 183.402 scf_env_do_scf 11 5.9 0.001 0.006 165.955 165.965 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 133.141 133.144 velocity_verlet 10 3.0 0.002 0.002 120.079 120.081 dbcsr_multiply_generic 2527 12.6 0.192 0.201 97.792 99.110 qs_scf_new_mos 118 7.6 0.001 0.001 94.479 95.024 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.478 95.024 ot_scf_mini 118 9.6 0.004 0.005 89.625 90.264 multiply_cannon 2527 13.6 0.505 0.561 77.616 81.922 multiply_cannon_loop 2527 14.6 1.586 1.661 74.690 77.453 ot_mini 118 10.6 0.001 0.001 50.381 51.017 mp_waitall_1 216438 16.6 24.096 37.870 24.096 37.870 multiply_cannon_multrec 30324 15.6 21.149 25.568 31.824 36.743 rebuild_ks_matrix 129 8.3 0.001 0.001 32.439 33.101 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 32.438 33.100 init_scf_loop 11 6.9 0.001 0.004 32.721 32.725 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.125 29.728 multiply_cannon_metrocomm3 30324 15.6 0.096 0.101 15.740 29.649 qs_ot_get_derivative 118 11.6 0.001 0.002 28.220 28.857 prepare_preconditioner 11 7.9 0.000 0.000 28.387 28.460 make_preconditioner 11 8.9 0.000 0.002 28.387 28.460 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.053 27.616 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.238 23.412 apply_single 129 13.6 0.001 0.001 22.237 23.412 qs_ot_get_p 129 10.4 0.001 0.002 21.253 22.016 ot_diis_step 118 11.6 0.015 0.015 21.978 21.980 multiply_cannon_sync_h2d 30324 15.6 18.117 20.683 18.117 20.683 cp_fm_cholesky_invert 11 10.9 16.534 16.547 16.534 16.547 qs_ot_p2m_diag 83 11.4 0.189 0.216 16.373 16.407 make_m2s 5054 13.6 0.090 0.096 14.219 15.443 make_images 5054 14.6 1.192 1.395 14.005 15.228 cp_dbcsr_syevd 83 12.4 0.006 0.007 15.167 15.168 sum_up_and_integrate 129 10.3 0.002 0.004 14.149 14.205 integrate_v_rspace 129 11.3 0.003 0.004 14.089 14.148 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.423 13.461 calculate_rho_elec 129 8.7 0.088 0.105 13.422 13.460 init_scf_run 11 5.9 0.000 0.002 12.322 12.323 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.322 12.323 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.992 12.026 cp_fm_diag_elpa_base 83 14.4 11.737 11.822 11.986 12.015 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.104 11.605 multiply_cannon_metrocomm4 27797 15.6 0.106 0.119 3.883 11.005 dbcsr_mm_accdrv_process 62734 16.2 5.471 6.281 10.121 10.752 mp_irecv_dv 70031 16.3 3.677 10.593 3.677 10.593 make_images_data 5054 15.6 0.067 0.077 8.352 9.863 hybrid_alltoall_any 5240 16.5 0.355 1.523 7.127 9.234 pw_transfer 1559 11.6 0.085 0.098 8.709 8.788 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.483 8.566 wfi_extrapolate 11 7.9 0.001 0.001 8.340 8.340 fft_wrap_pw1pw2_140 527 13.2 1.224 1.251 7.525 7.613 grid_integrate_task_list 129 12.3 7.231 7.594 7.231 7.594 density_rs2pw 129 9.7 0.006 0.007 7.068 7.442 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.383 7.183 cp_fm_cholesky_decompose 22 10.9 6.889 6.978 6.889 6.978 calculate_dm_sparse 129 9.5 0.001 0.001 6.582 6.725 mp_sum_l 8010 12.9 4.169 6.518 4.169 6.518 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.387 6.396 fft3d_ps 1301 14.7 2.868 3.038 6.022 6.086 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.494 5.663 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.412 5.477 grid_collocate_task_list 129 9.7 5.044 5.369 5.044 5.369 mp_alltoall_d11v 2423 14.1 4.239 4.698 4.239 4.698 potential_pw2rs 129 12.3 0.016 0.018 4.580 4.616 mp_allgather_i34 2527 14.6 1.437 4.567 1.437 4.567 mp_sum_d 4499 12.1 2.656 4.049 2.656 4.049 dbcsr_complete_redistribute 395 12.7 0.772 0.864 3.176 4.028 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.326000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=803.181818, yerr=2.724241 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 933.593088E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58351. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.057 0.081 175.344 175.345 qs_mol_dyn_low 1 2.0 0.003 0.004 174.457 174.472 qs_forces 11 3.9 0.004 0.004 174.364 174.367 qs_energies 11 4.9 0.001 0.002 167.595 167.606 scf_env_do_scf 11 5.9 0.001 0.002 151.722 151.722 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.136 117.137 velocity_verlet 10 3.0 0.002 0.002 111.769 111.771 dbcsr_multiply_generic 2507 12.6 0.180 0.184 81.914 83.051 qs_scf_new_mos 117 7.6 0.001 0.001 80.127 80.477 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.126 80.477 ot_scf_mini 117 9.6 0.003 0.004 75.882 76.322 multiply_cannon 2507 13.6 0.506 0.528 62.180 67.730 multiply_cannon_loop 2507 14.6 1.125 1.183 59.248 61.922 ot_mini 117 10.6 0.001 0.001 42.582 43.012 init_scf_loop 11 6.9 0.000 0.000 34.488 34.488 mp_waitall_1 170520 16.6 24.629 33.769 24.629 33.769 rebuild_ks_matrix 128 8.3 0.001 0.001 30.424 30.929 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.423 30.929 prepare_preconditioner 11 7.9 0.000 0.000 30.500 30.540 make_preconditioner 11 8.9 0.000 0.000 30.500 30.540 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.165 29.591 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.200 27.664 multiply_cannon_multrec 20056 15.6 13.150 16.232 22.459 25.585 multiply_cannon_metrocomm3 20056 15.6 0.062 0.065 15.231 24.401 qs_ot_get_derivative 117 11.6 0.002 0.002 23.088 23.519 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.565 20.521 apply_single 128 13.6 0.001 0.001 19.564 20.520 ot_diis_step 117 11.6 0.018 0.018 19.387 19.387 qs_ot_get_p 128 10.4 0.001 0.001 18.655 19.177 make_m2s 5014 13.6 0.079 0.085 14.681 15.927 make_images 5014 14.6 1.158 1.255 14.447 15.684 multiply_cannon_sync_h2d 20056 15.6 13.747 15.136 13.747 15.136 qs_ot_p2m_diag 83 11.4 0.265 0.273 14.357 14.365 sum_up_and_integrate 128 10.3 0.002 0.003 14.005 14.182 cp_fm_cholesky_invert 11 10.9 14.118 14.126 14.118 14.126 integrate_v_rspace 128 11.3 0.003 0.004 13.946 14.117 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.476 13.499 calculate_rho_elec 128 8.7 0.130 0.145 13.476 13.498 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.309 13.309 init_scf_run 11 5.9 0.000 0.002 10.885 10.885 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.885 10.885 make_images_data 5014 15.6 0.062 0.072 8.822 10.506 hybrid_alltoall_any 5200 16.5 0.449 2.035 7.572 10.203 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.124 10.142 cp_fm_diag_elpa_base 83 14.4 9.720 9.862 10.121 10.140 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.126 9.448 multiply_cannon_metrocomm4 17549 15.6 0.067 0.076 3.426 9.420 mp_irecv_dv 50230 16.2 3.298 9.155 3.298 9.155 pw_transfer 1547 11.6 0.085 0.101 8.708 8.967 dbcsr_mm_accdrv_process 41502 16.2 5.602 5.951 8.764 8.906 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.484 8.751 fft_wrap_pw1pw2_140 523 13.2 1.302 1.338 7.561 7.836 grid_integrate_task_list 128 12.3 7.324 7.731 7.324 7.731 wfi_extrapolate 11 7.9 0.001 0.001 7.428 7.428 cp_fm_cholesky_decompose 22 10.9 7.237 7.264 7.237 7.264 cp_fm_upper_to_full 105 14.8 5.752 7.247 5.752 7.247 density_rs2pw 128 9.7 0.006 0.006 6.816 7.183 dbcsr_complete_redistribute 395 12.7 1.169 1.200 4.513 6.262 fft3d_ps 1291 14.7 2.763 2.987 5.860 6.100 calculate_dm_sparse 128 9.5 0.001 0.001 5.836 5.943 grid_collocate_task_list 128 9.7 5.152 5.658 5.152 5.658 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.423 5.429 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.630 5.333 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.366 5.107 mp_alltoall_d11v 2415 14.1 4.293 4.826 4.293 4.826 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.537 4.655 mp_sum_l 7950 12.9 3.226 4.634 3.226 4.634 mp_allgather_i34 2507 14.6 1.432 4.573 1.432 4.573 potential_pw2rs 128 12.3 0.020 0.022 4.402 4.560 transfer_fm_to_dbcsr 11 9.9 0.020 0.025 2.316 4.034 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.909 3.937 mp_alltoall_i22 716 14.1 1.949 3.804 1.949 3.804 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.722 3.762 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.719 3.720 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.345000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=882.727273, yerr=7.944019 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 1.155740E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769794E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57894. MP_Allreduce 11137 1080. 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 0.011 0.031 187.935 187.936 qs_mol_dyn_low 1 2.0 0.003 0.003 187.578 187.591 qs_forces 11 3.9 0.004 0.004 187.465 187.473 qs_energies 11 4.9 0.002 0.002 180.381 180.393 scf_env_do_scf 11 5.9 0.001 0.001 163.226 163.236 velocity_verlet 10 3.0 0.002 0.002 124.693 124.695 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.133 117.134 dbcsr_multiply_generic 2527 12.6 0.189 0.196 81.177 81.915 qs_scf_new_mos 118 7.6 0.001 0.001 80.685 81.038 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.685 81.037 ot_scf_mini 118 9.6 0.003 0.004 76.081 76.438 multiply_cannon 2527 13.6 0.556 0.588 56.241 60.004 multiply_cannon_loop 2527 14.6 1.822 1.908 52.693 54.279 init_scf_loop 11 6.9 0.000 0.000 45.971 45.972 ot_mini 118 10.6 0.001 0.001 43.371 43.730 prepare_preconditioner 11 7.9 0.000 0.000 41.890 41.924 make_preconditioner 11 8.9 0.000 0.000 41.890 41.924 make_full_inverse_cholesky 11 9.9 0.010 0.020 35.529 40.500 multiply_cannon_multrec 30324 15.6 13.763 18.933 26.758 31.593 rebuild_ks_matrix 129 8.3 0.001 0.001 29.431 29.740 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 29.431 29.740 mp_waitall_1 149060 16.7 17.395 27.115 17.395 27.115 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.571 26.848 qs_ot_get_derivative 118 11.6 0.002 0.002 23.654 24.015 make_m2s 5054 13.6 0.097 0.101 20.476 21.283 make_images 5054 14.6 1.962 2.327 20.165 20.973 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.052 19.610 apply_single 129 13.6 0.001 0.001 19.051 19.609 ot_diis_step 118 11.6 0.018 0.019 19.588 19.589 qs_ot_get_p 129 10.4 0.001 0.001 18.794 19.194 cp_fm_upper_to_full 105 14.8 11.437 16.804 11.437 16.804 cp_fm_cholesky_invert 11 10.9 15.935 15.944 15.935 15.944 multiply_cannon_metrocomm3 30324 15.6 0.049 0.052 6.423 15.023 qs_ot_p2m_diag 83 11.4 0.343 0.391 14.551 14.603 sum_up_and_integrate 129 10.3 0.002 0.003 14.059 14.091 integrate_v_rspace 129 11.3 0.003 0.004 13.999 14.031 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.760 13.809 calculate_rho_elec 129 8.7 0.174 0.190 13.759 13.809 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.161 13.162 dbcsr_mm_accdrv_process 62756 16.2 8.449 9.354 12.562 13.106 dbcsr_complete_redistribute 395 12.7 1.519 1.636 8.974 12.808 make_images_data 5054 15.6 0.067 0.073 11.039 12.493 hybrid_alltoall_any 5240 16.5 0.524 2.108 9.833 11.827 multiply_cannon_sync_h2d 30324 15.6 10.557 11.366 10.557 11.366 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.593 11.346 init_scf_run 11 5.9 0.000 0.002 10.818 10.819 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.818 10.819 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.854 10.109 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.098 10.109 cp_fm_diag_elpa_base 83 14.4 9.137 9.443 10.092 10.106 transfer_fm_to_dbcsr 11 9.9 0.001 0.007 6.338 9.966 mp_alltoall_i22 718 14.1 5.599 9.396 5.599 9.396 pw_transfer 1559 11.6 0.087 0.103 8.980 9.066 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.751 8.843 fft_wrap_pw1pw2_140 527 13.2 1.454 1.480 7.808 7.908 grid_integrate_task_list 129 12.3 7.555 7.905 7.555 7.905 wfi_extrapolate 11 7.9 0.001 0.001 7.600 7.600 cp_fm_cholesky_decompose 22 10.9 7.419 7.518 7.419 7.518 density_rs2pw 129 9.7 0.006 0.006 6.730 7.131 multiply_cannon_metrocomm4 25270 15.6 0.085 0.094 2.833 7.121 mp_irecv_dv 76685 16.2 2.676 6.849 2.676 6.849 calculate_dm_sparse 129 9.5 0.001 0.001 6.287 6.380 fft3d_ps 1301 14.7 2.867 2.956 5.910 5.973 grid_collocate_task_list 129 9.7 5.325 5.699 5.325 5.699 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.583 5.622 mp_alltoall_d11v 2423 14.1 4.869 5.456 4.869 5.456 qs_energies_init_hamiltonians 11 5.9 0.003 0.003 4.862 4.863 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.725 4.825 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.484 4.561 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.257 4.313 potential_pw2rs 129 12.3 0.023 0.023 4.238 4.252 mp_allgather_i34 2527 14.6 1.621 4.006 1.621 4.006 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.936000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1092.454545, yerr=18.132661 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 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 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 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 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 5.910121E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.543606E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+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 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592338480 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57624. MP_Allreduce 11184 1163. MP_Sync 88 MP_Alltoall 1724 18848050. 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 0.039 0.067 170.498 170.507 qs_mol_dyn_low 1 2.0 0.003 0.003 170.051 170.074 qs_forces 11 3.9 0.004 0.005 169.943 169.947 qs_energies 11 4.9 0.002 0.002 162.565 162.573 scf_env_do_scf 11 5.9 0.001 0.002 144.809 144.820 velocity_verlet 10 3.0 0.002 0.002 112.140 112.144 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 109.100 109.101 dbcsr_multiply_generic 2529 12.6 0.182 0.194 72.847 73.301 qs_scf_new_mos 118 7.6 0.001 0.001 72.243 72.350 qs_scf_loop_do_ot 118 8.6 0.001 0.001 72.242 72.349 ot_scf_mini 118 9.6 0.003 0.004 67.806 67.959 multiply_cannon 2529 13.6 0.565 0.583 53.999 57.217 multiply_cannon_loop 2529 14.6 0.818 0.858 51.013 52.006 ot_mini 118 10.6 0.001 0.001 37.874 38.019 init_scf_loop 11 6.9 0.000 0.000 35.558 35.559 mp_waitall_1 126876 16.7 25.289 31.927 25.289 31.927 prepare_preconditioner 11 7.9 0.000 0.000 31.729 31.771 make_preconditioner 11 8.9 0.000 0.000 31.729 31.771 make_full_inverse_cholesky 11 9.9 0.015 0.025 29.631 29.905 rebuild_ks_matrix 129 8.3 0.001 0.001 29.113 29.262 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.113 29.261 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.575 26.719 multiply_cannon_multrec 10116 15.6 10.346 15.488 17.915 22.693 multiply_cannon_metrocomm3 10116 15.6 0.026 0.027 13.089 20.928 qs_ot_get_derivative 118 11.6 0.001 0.002 20.575 20.734 cp_fm_cholesky_invert 11 10.9 18.185 18.192 18.185 18.192 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.308 17.491 apply_single 129 13.6 0.001 0.001 17.308 17.490 ot_diis_step 118 11.6 0.020 0.020 17.229 17.229 qs_ot_get_p 129 10.4 0.001 0.001 17.061 17.201 make_m2s 5058 13.6 0.066 0.070 15.021 15.891 make_images 5058 14.6 2.198 2.630 14.713 15.586 sum_up_and_integrate 129 10.3 0.002 0.002 14.117 14.164 integrate_v_rspace 129 11.3 0.004 0.004 14.056 14.105 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.026 14.057 calculate_rho_elec 129 8.7 0.258 0.269 14.025 14.057 qs_ot_p2m_diag 84 11.4 0.502 0.508 13.301 13.318 cp_dbcsr_syevd 84 12.4 0.005 0.006 12.125 12.126 multiply_cannon_sync_h2d 10116 15.6 10.739 11.452 10.739 11.452 init_scf_run 11 5.9 0.000 0.002 10.627 10.627 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.626 10.627 make_images_data 5058 15.6 0.056 0.065 8.697 9.963 hybrid_alltoall_any 5245 16.5 0.849 3.811 8.507 9.875 pw_transfer 1559 11.6 0.087 0.095 9.238 9.267 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.207 9.220 cp_fm_diag_elpa_base 84 14.4 8.969 9.047 9.204 9.216 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.013 9.046 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.134 8.250 grid_integrate_task_list 129 12.3 7.813 8.205 7.813 8.205 fft_wrap_pw1pw2_140 527 13.2 1.816 1.857 8.003 8.045 cp_fm_cholesky_decompose 22 10.9 7.863 7.969 7.863 7.969 dbcsr_mm_accdrv_process 20934 16.1 3.280 4.439 7.216 7.915 multiply_cannon_metrocomm1 10116 15.6 0.030 0.031 4.296 7.750 wfi_extrapolate 11 7.9 0.001 0.001 7.363 7.363 density_rs2pw 129 9.7 0.006 0.006 6.651 6.925 calculate_dm_sparse 129 9.5 0.001 0.001 6.092 6.190 grid_collocate_task_list 129 9.7 5.620 5.807 5.620 5.807 multiply_cannon_metrocomm4 7587 15.6 0.026 0.029 1.885 5.770 fft3d_ps 1301 14.7 2.791 2.863 5.716 5.752 mp_irecv_dv 29102 15.9 1.844 5.676 1.844 5.676 dbcsr_complete_redistribute 397 12.7 2.118 2.154 5.211 5.579 qs_energies_init_hamiltonians 11 5.9 0.003 0.003 5.572 5.573 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.437 5.449 mp_alltoall_d11v 2429 14.1 4.664 5.043 4.664 5.043 mp_allgather_i34 2529 14.6 1.160 4.690 1.160 4.690 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.335 4.397 potential_pw2rs 129 12.3 0.026 0.027 4.223 4.229 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.581 3.878 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.651 3.684 copy_fm_to_dbcsr 210 11.7 0.001 0.002 3.375 3.678 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.587 3.669 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.444 3.572 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.448 3.457 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.507000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1438.454545, yerr=45.413982 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.160375E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+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 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 58586. MP_Allreduce 11179 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.084 295.331 295.344 qs_mol_dyn_low 1 2.0 0.003 0.004 294.166 294.393 qs_forces 11 3.9 0.004 0.005 294.043 294.046 qs_energies 11 4.9 0.002 0.002 285.237 285.240 scf_env_do_scf 11 5.9 0.001 0.004 262.286 262.291 velocity_verlet 10 3.0 0.002 0.002 212.962 212.970 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 137.856 137.858 init_scf_loop 11 6.9 0.000 0.000 124.152 124.155 prepare_preconditioner 11 7.9 0.000 0.000 119.288 119.321 make_preconditioner 11 8.9 0.000 0.000 119.288 119.321 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.275 116.356 qs_scf_new_mos 118 7.6 0.001 0.001 93.754 93.879 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.753 93.878 ot_scf_mini 118 9.6 0.004 0.004 88.765 88.843 dbcsr_multiply_generic 2535 12.6 0.214 0.227 84.635 85.404 cp_fm_upper_to_full 106 14.8 52.665 75.684 52.665 75.684 multiply_cannon 2535 13.6 0.691 0.723 60.509 61.906 multiply_cannon_loop 2535 14.6 1.063 1.097 56.098 58.076 ot_mini 118 10.6 0.001 0.001 46.086 46.188 dbcsr_complete_redistribute 397 12.7 3.994 4.047 30.096 43.072 copy_fm_to_dbcsr 210 11.7 0.001 0.001 26.523 39.473 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.970 36.785 mp_alltoall_i22 720 14.1 21.788 34.927 21.788 34.927 mp_waitall_1 104820 16.8 29.470 34.816 29.470 34.816 rebuild_ks_matrix 129 8.3 0.001 0.001 34.519 34.646 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 34.518 34.645 cp_fm_cholesky_invert 11 10.9 33.536 33.543 33.536 33.543 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.078 32.189 qs_ot_get_p 129 10.4 0.001 0.001 27.153 27.239 qs_ot_get_derivative 118 11.6 0.002 0.002 25.507 25.586 qs_ot_p2m_diag 84 11.4 0.891 0.897 22.853 22.884 multiply_cannon_metrocomm3 10140 15.6 0.025 0.027 19.772 21.777 cp_dbcsr_syevd 84 12.4 0.006 0.006 21.000 21.002 make_m2s 5070 13.6 0.076 0.079 19.173 20.908 ot_diis_step 118 11.6 0.022 0.023 20.531 20.531 make_images 5070 14.6 3.105 3.315 18.689 20.428 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.710 20.028 apply_single 129 13.6 0.001 0.001 19.709 20.027 multiply_cannon_multrec 10140 15.6 10.413 12.247 18.216 18.261 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.698 17.699 cp_fm_diag_elpa_base 84 14.4 13.209 14.897 17.693 17.694 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.661 16.668 calculate_rho_elec 129 8.7 0.485 0.486 16.661 16.668 sum_up_and_integrate 129 10.3 0.002 0.002 16.239 16.325 integrate_v_rspace 129 11.3 0.004 0.005 16.176 16.261 multiply_cannon_sync_h2d 10140 15.6 14.406 14.439 14.406 14.439 hybrid_alltoall_any 5257 16.5 1.322 3.090 11.175 13.741 make_images_data 5070 15.6 0.065 0.070 10.923 13.424 init_scf_run 11 5.9 0.000 0.001 12.263 12.264 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.263 12.264 pw_transfer 1559 11.6 0.096 0.097 11.446 11.456 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 11.206 11.216 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 10.110 10.165 fft_wrap_pw1pw2_140 527 13.2 3.056 3.113 9.963 9.982 dbcsr_mm_accdrv_process 20958 16.1 4.344 6.067 7.550 9.417 wfi_extrapolate 11 7.9 0.001 0.001 9.155 9.155 cp_fm_cholesky_decompose 22 10.9 8.949 8.971 8.949 8.971 grid_integrate_task_list 129 12.3 8.617 8.812 8.617 8.812 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.467 8.469 density_rs2pw 129 9.7 0.005 0.006 7.598 7.646 mp_alltoall_d11v 2429 14.1 7.097 7.244 7.097 7.244 calculate_dm_sparse 129 9.5 0.001 0.001 6.860 6.920 grid_collocate_task_list 129 9.7 6.467 6.544 6.467 6.544 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.506 6.534 fft3d_ps 1301 14.7 2.871 2.887 6.428 6.473 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.308 6.395 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=295.344000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2865.636364, yerr=150.735936 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 1.259196E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 2685882. 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 0.050 0.103 85.147 85.148 qs_energies 1 2.0 0.000 0.001 84.347 84.360 ls_scf 1 3.0 0.000 0.000 83.428 83.440 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.438 72.615 multiply_cannon 111 7.7 0.017 0.020 55.788 57.056 multiply_cannon_loop 111 8.7 0.226 0.241 52.394 53.607 ls_scf_main 1 4.0 0.000 0.022 52.279 52.290 density_matrix_trs4 2 5.0 0.002 0.019 46.753 46.818 ls_scf_init_scf 1 4.0 0.000 0.002 28.106 28.108 ls_scf_init_matrix_S 1 5.0 0.000 0.001 26.977 27.027 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.884 24.902 mp_waitall_1 11031 10.9 22.395 24.841 22.395 24.841 multiply_cannon_multrec 2664 9.7 8.151 8.807 15.537 17.207 multiply_cannon_sync_h2d 2664 9.7 13.518 15.077 13.518 15.077 make_m2s 222 7.7 0.008 0.011 13.045 13.527 make_images 222 8.7 0.098 0.108 13.023 13.507 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.637 12.111 make_images_data 222 9.7 0.004 0.005 7.608 8.181 hybrid_alltoall_any 227 10.6 0.216 1.852 6.534 8.113 dbcsr_mm_accdrv_process 4760 10.4 0.591 0.727 7.002 7.978 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.483 7.857 dbcsr_mm_accdrv_process_sort 4760 11.4 6.209 7.091 6.209 7.091 calculate_norms 4752 9.8 5.496 6.132 5.496 6.132 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.028 5.207 mp_sum_l 887 5.1 3.130 4.574 3.130 4.574 make_images_sizes 222 9.7 0.000 0.000 0.791 3.676 mp_alltoall_i44 222 10.7 0.791 3.675 0.791 3.675 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.307 3.672 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.074 3.670 mp_irecv_dv 6231 10.9 2.057 3.647 2.057 3.647 arnoldi_extremal 4 6.8 0.000 0.000 3.231 3.256 arnoldi_normal_ev 4 7.8 0.001 0.003 3.231 3.256 build_subspace 16 8.4 0.009 0.012 3.143 3.145 ls_scf_post 1 4.0 0.001 0.006 3.043 3.055 ls_scf_store_result 1 5.0 0.000 0.000 2.870 2.905 dbcsr_special_finalize 555 9.7 0.005 0.006 2.295 2.722 dbcsr_merge_single_wm 555 10.7 0.454 0.567 2.286 2.714 make_images_pack 222 9.7 2.205 2.621 2.207 2.622 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.339 2.584 dbcsr_sort_data 658 11.4 2.091 2.482 2.091 2.482 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.462 2.069 2.464 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.296 2.416 buffer_matrices_ensure_size 222 8.7 1.749 2.066 1.749 2.066 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.760 1.761 rebuild_ks_matrix 3 7.3 0.000 0.000 1.751 1.752 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.751 1.752 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.148000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 2.130694E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.040 92.028 92.028 qs_energies 1 2.0 0.000 0.000 91.294 91.298 ls_scf 1 3.0 0.000 0.000 89.831 89.835 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.522 75.825 multiply_cannon 111 7.7 0.028 0.042 52.906 58.531 ls_scf_main 1 4.0 0.000 0.000 55.442 55.447 multiply_cannon_loop 111 8.7 0.135 0.147 50.018 53.790 density_matrix_trs4 2 5.0 0.002 0.003 49.691 49.957 ls_scf_init_scf 1 4.0 0.000 0.000 30.670 30.671 mp_waitall_1 9105 10.9 21.237 30.397 21.237 30.397 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.270 29.357 multiply_cannon_multrec 1332 9.7 13.302 17.559 22.586 27.944 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.326 26.335 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.605 21.274 make_m2s 222 7.7 0.006 0.008 15.796 16.433 make_images 222 8.7 1.366 1.698 15.765 16.403 dbcsr_mm_accdrv_process 4041 10.4 0.337 0.507 8.879 10.418 make_images_data 222 9.7 0.004 0.005 9.121 10.325 hybrid_alltoall_any 227 10.6 0.541 2.539 8.520 10.126 dbcsr_mm_accdrv_process_sort 4041 11.4 8.398 9.901 8.398 9.901 mp_sum_l 887 5.1 5.343 8.595 5.343 8.595 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.214 7.847 mp_irecv_dv 3311 11.0 3.194 7.788 3.194 7.788 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.988 6.948 calculate_norms 2376 9.8 6.051 6.618 6.051 6.618 multiply_cannon_sync_h2d 1332 9.7 4.922 6.227 4.922 6.227 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.463 5.685 arnoldi_extremal 4 6.8 0.000 0.000 4.735 4.748 arnoldi_normal_ev 4 7.8 0.001 0.005 4.735 4.748 build_subspace 16 8.4 0.014 0.021 4.484 4.487 ls_scf_post 1 4.0 0.000 0.000 3.719 3.723 mp_allgather_i34 111 8.7 0.877 3.560 0.877 3.560 ls_scf_store_result 1 5.0 0.000 0.000 3.423 3.543 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.197 3.435 dbcsr_matrix_vector_mult_local 304 10.0 2.766 3.258 2.768 3.260 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.611 2.704 make_images_pack 222 9.7 2.048 2.540 2.050 2.542 dbcsr_data_new 4174 10.1 2.114 2.406 2.114 2.406 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.149 2.402 dbcsr_sort_data 436 11.2 1.834 2.082 1.834 2.082 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.870 1.872 rebuild_ks_matrix 3 7.3 0.000 0.000 1.857 1.859 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.857 1.859 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.028000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 2.887283E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.097 0.120 93.531 93.531 qs_energies 1 2.0 0.000 0.000 92.744 92.748 ls_scf 1 3.0 0.000 0.000 91.062 91.065 dbcsr_multiply_generic 111 6.7 0.016 0.017 74.809 75.238 ls_scf_main 1 4.0 0.000 0.000 56.379 56.383 multiply_cannon 111 7.7 0.032 0.065 51.676 55.755 multiply_cannon_loop 111 8.7 0.116 0.127 48.937 52.875 density_matrix_trs4 2 5.0 0.002 0.003 50.383 50.522 mp_waitall_1 7281 11.0 23.412 33.368 23.412 33.368 ls_scf_init_scf 1 4.0 0.000 0.000 30.972 30.974 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.775 29.843 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.405 27.415 multiply_cannon_multrec 888 9.7 12.730 15.339 21.316 24.875 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.555 22.124 make_m2s 222 7.7 0.006 0.008 16.548 17.253 make_images 222 8.7 1.584 1.850 16.509 17.215 make_images_data 222 9.7 0.004 0.004 9.743 10.635 hybrid_alltoall_any 227 10.6 0.641 2.950 9.151 10.512 dbcsr_mm_accdrv_process 3754 10.4 0.287 0.501 8.101 9.403 dbcsr_mm_accdrv_process_sort 3754 11.4 7.665 8.902 7.665 8.902 mp_sum_l 887 5.1 4.879 8.170 4.879 8.170 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.753 7.231 multiply_cannon_sync_h2d 888 9.7 6.082 7.164 6.082 7.164 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.430 6.981 mp_irecv_dv 2335 11.1 2.415 6.937 2.415 6.937 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.653 6.421 arnoldi_extremal 4 6.8 0.000 0.000 5.460 5.493 arnoldi_normal_ev 4 7.8 0.032 0.060 5.460 5.493 build_subspace 16 8.4 0.014 0.020 5.106 5.112 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.854 5.079 calculate_norms 1584 9.8 4.325 4.708 4.325 4.708 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.572 3.937 mp_allgather_i34 111 8.7 0.844 3.802 0.844 3.802 ls_scf_post 1 4.0 0.000 0.000 3.711 3.716 dbcsr_matrix_vector_mult_local 304 10.0 3.064 3.657 3.066 3.659 ls_scf_store_result 1 5.0 0.000 0.000 3.450 3.535 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.863 2.987 dbcsr_data_new 4116 9.9 2.110 2.443 2.110 2.443 dbcsr_sort_data 325 11.1 1.893 2.203 1.893 2.203 make_images_sizes 222 9.7 0.000 0.000 0.957 2.113 mp_alltoall_i44 222 10.7 0.957 2.112 0.957 2.112 dbcsr_finalize 304 7.8 0.026 0.032 1.613 1.900 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.893 1.895 make_images_pack 222 9.7 1.628 1.884 1.631 1.887 rebuild_ks_matrix 3 7.3 0.000 0.000 1.874 1.876 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.874 1.876 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.531000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2242.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 3.304518E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.047 98.331 98.331 qs_energies 1 2.0 0.000 0.000 97.351 97.355 ls_scf 1 3.0 0.000 0.000 95.707 95.712 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.979 79.217 ls_scf_main 1 4.0 0.000 0.000 59.122 59.123 multiply_cannon 111 7.7 0.052 0.127 51.965 56.618 density_matrix_trs4 2 5.0 0.002 0.003 52.969 53.093 multiply_cannon_loop 111 8.7 0.152 0.168 46.798 50.378 ls_scf_init_scf 1 4.0 0.000 0.000 33.370 33.372 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.111 32.194 mp_waitall_1 6369 11.0 22.833 30.689 22.833 30.689 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.602 29.614 multiply_cannon_multrec 1332 9.7 14.139 17.358 22.046 25.158 make_m2s 222 7.7 0.007 0.008 21.244 22.684 make_images 222 8.7 3.152 3.615 21.193 22.635 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.287 17.145 make_images_data 222 9.7 0.004 0.004 11.868 13.520 hybrid_alltoall_any 227 10.6 0.796 3.784 11.201 12.892 dbcsr_mm_accdrv_process 3641 10.4 0.303 0.483 7.544 9.043 dbcsr_mm_accdrv_process_sort 3641 11.4 7.103 8.545 7.103 8.545 mp_sum_l 887 5.1 4.187 7.564 4.187 7.564 multiply_cannon_sync_h2d 1332 9.7 5.391 6.197 5.391 6.197 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.088 6.082 mp_irecv_dv 3229 10.9 2.063 6.035 2.063 6.035 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.280 5.897 arnoldi_extremal 4 6.8 0.000 0.000 5.373 5.390 arnoldi_normal_ev 4 7.8 0.023 0.032 5.373 5.390 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.506 5.277 build_subspace 16 8.4 0.014 0.021 5.022 5.030 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.622 4.784 mp_allgather_i34 111 8.7 2.179 4.612 2.179 4.612 calculate_norms 2376 9.8 4.210 4.604 4.210 4.604 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.703 3.973 dbcsr_matrix_vector_mult_local 304 10.0 3.261 3.765 3.263 3.767 dbcsr_sort_data 658 11.4 3.078 3.432 3.078 3.432 dbcsr_special_finalize 555 9.7 0.006 0.007 2.823 3.228 dbcsr_merge_single_wm 555 10.7 0.538 0.661 2.815 3.220 ls_scf_post 1 4.0 0.000 0.000 3.215 3.219 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.004 3.055 ls_scf_store_result 1 5.0 0.000 0.000 2.945 3.016 dbcsr_data_release 10477 10.7 1.585 2.388 1.585 2.388 dbcsr_finalize 304 7.8 0.049 0.061 1.802 1.980 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.331000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2773.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 4.735697E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.057 93.038 93.039 qs_energies 1 2.0 0.000 0.000 91.888 91.893 ls_scf 1 3.0 0.000 0.000 89.947 89.951 dbcsr_multiply_generic 111 6.7 0.018 0.019 71.121 71.319 ls_scf_main 1 4.0 0.000 0.000 56.500 56.500 multiply_cannon 111 7.7 0.095 0.149 52.923 55.999 multiply_cannon_loop 111 8.7 0.088 0.094 49.958 51.096 density_matrix_trs4 2 5.0 0.002 0.003 49.530 49.611 ls_scf_init_scf 1 4.0 0.000 0.000 30.015 30.018 mp_waitall_1 5436 11.0 24.338 29.044 24.338 29.044 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.582 28.613 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.484 26.496 multiply_cannon_multrec 444 9.7 13.700 16.571 20.772 22.120 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.977 15.562 make_m2s 222 7.7 0.005 0.005 13.472 14.431 make_images 222 8.7 2.043 2.484 13.405 14.363 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.977 13.442 make_images_data 222 9.7 0.003 0.004 8.201 9.791 hybrid_alltoall_any 227 10.6 0.802 3.824 8.107 9.504 dbcsr_mm_accdrv_process 3003 10.4 0.353 0.405 6.764 7.883 multiply_cannon_sync_h2d 444 9.7 6.738 7.765 6.738 7.765 dbcsr_mm_accdrv_process_sort 3003 11.4 6.400 7.477 6.400 7.477 arnoldi_extremal 4 6.8 0.000 0.000 6.060 6.074 arnoldi_normal_ev 4 7.8 0.002 0.005 6.060 6.074 build_subspace 16 8.4 0.015 0.020 5.664 5.669 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.475 4.640 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.343 4.510 mp_sum_l 887 5.1 2.734 4.365 2.734 4.365 dbcsr_matrix_vector_mult_local 304 10.0 3.820 4.297 3.822 4.299 calculate_norms 792 9.8 3.623 3.760 3.623 3.760 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.913 3.754 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.517 3.680 mp_irecv_dv 1241 11.2 1.505 3.659 1.505 3.659 mp_allgather_i34 111 8.7 1.172 3.610 1.172 3.610 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.506 3.578 ls_scf_post 1 4.0 0.000 0.000 3.432 3.437 make_images_sizes 222 9.7 0.000 0.000 0.881 3.283 mp_alltoall_i44 222 10.7 0.881 3.283 0.881 3.283 ls_scf_store_result 1 5.0 0.000 0.000 3.228 3.253 dbcsr_finalize 304 7.8 0.062 0.077 2.196 2.314 dbcsr_data_new 4608 9.7 1.779 2.196 1.779 2.196 dbcsr_merge_all 275 8.9 0.481 0.529 2.055 2.147 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.023 2.023 rebuild_ks_matrix 3 7.3 0.000 0.000 1.990 1.990 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.990 1.990 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.925 1.925 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=93.039000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3717.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 8.879854E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.074 0.095 106.525 106.526 qs_energies 1 2.0 0.000 0.000 104.928 104.933 ls_scf 1 3.0 0.000 0.000 101.978 101.982 dbcsr_multiply_generic 111 6.7 0.024 0.027 74.948 75.078 ls_scf_main 1 4.0 0.000 0.000 64.086 64.086 density_matrix_trs4 2 5.0 0.002 0.003 55.163 55.224 multiply_cannon 111 7.7 0.160 0.320 48.405 50.542 multiply_cannon_loop 111 8.7 0.098 0.100 45.452 46.014 ls_scf_init_scf 1 4.0 0.000 0.000 34.092 34.093 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.207 32.231 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.501 29.509 mp_waitall_1 4527 11.1 21.984 25.533 21.984 25.533 make_m2s 222 7.7 0.005 0.005 22.791 23.841 make_images 222 8.7 3.584 3.899 22.683 23.732 multiply_cannon_multrec 444 9.7 17.857 18.480 22.499 23.159 hybrid_alltoall_any 227 10.6 1.654 3.615 12.908 15.899 make_images_data 222 9.7 0.003 0.004 13.155 15.278 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 10.229 10.654 multiply_cannon_sync_h2d 444 9.7 8.795 8.850 8.795 8.850 arnoldi_extremal 4 6.8 0.000 0.000 7.758 7.768 arnoldi_normal_ev 4 7.8 0.003 0.009 7.758 7.768 build_subspace 16 8.4 0.026 0.036 7.208 7.220 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.791 5.949 dbcsr_matrix_vector_mult_local 304 10.0 5.314 5.635 5.317 5.638 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.070 5.170 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.849 5.109 dbcsr_mm_accdrv_process 1814 10.4 0.294 0.368 4.458 4.576 dbcsr_mm_accdrv_process_sort 1814 11.4 4.116 4.248 4.116 4.248 ls_scf_post 1 4.0 0.000 0.000 3.801 3.806 make_images_sizes 222 9.7 0.000 0.000 1.497 3.673 mp_alltoall_i44 222 10.7 1.497 3.672 1.497 3.672 ls_scf_store_result 1 5.0 0.000 0.000 3.517 3.552 mp_allgather_i34 111 8.7 1.064 3.374 1.064 3.374 calculate_norms 792 9.8 3.224 3.269 3.224 3.269 dbcsr_finalize 304 7.8 0.082 0.089 3.075 3.184 dbcsr_merge_all 275 8.9 0.885 0.912 2.857 2.959 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.917 2.917 dbcsr_complete_redistribute 5 7.6 1.426 1.463 2.740 2.862 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.598 2.600 rebuild_ks_matrix 3 7.3 0.000 0.000 2.532 2.534 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.532 2.534 matrix_ls_to_qs 2 6.0 0.000 0.000 2.386 2.528 dbcsr_sort_data 325 11.1 2.441 2.513 2.441 2.513 dbcsr_new_transposed 4 7.5 0.242 0.253 2.302 2.322 dbcsr_data_new 6591 9.6 1.832 2.247 1.832 2.247 dbcsr_frobenius_norm 74 6.6 2.055 2.127 2.202 2.239 dbcsr_add_d 103 6.2 0.000 0.000 2.142 2.225 dbcsr_add_anytype 103 7.2 0.859 0.890 2.142 2.224 dbcsr_data_release 12724 10.6 1.983 2.218 1.983 2.218 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.526000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6997.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/aecd330b8c27e8066c26f3d7eb60ac611177003f_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 588.849152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 659536088. 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 0.019 0.050 228.973 228.974 qs_mol_dyn_low 1 2.0 0.004 0.032 227.701 227.724 qs_forces 5 3.8 0.004 0.007 227.573 227.575 qs_energies 5 4.8 0.002 0.003 224.295 224.315 scf_env_do_scf 5 5.8 0.000 0.001 210.555 210.558 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 183.328 183.329 qs_scf_new_mos 105 7.6 0.000 0.001 142.903 143.144 qs_scf_loop_do_ot 105 8.6 0.001 0.001 142.902 143.144 ot_scf_mini 105 9.6 0.003 0.004 133.076 133.283 dbcsr_multiply_generic 1445 12.2 0.354 0.515 132.696 133.076 multiply_cannon 1445 13.2 0.275 0.286 113.194 115.217 multiply_cannon_loop 1445 14.2 2.849 3.010 111.435 112.583 velocity_verlet 4 3.0 0.002 0.014 106.360 106.361 ot_mini 105 10.6 0.001 0.001 60.259 60.383 multiply_cannon_multrec 69360 15.2 29.659 34.826 39.956 44.841 qs_ot_get_p 112 10.4 0.001 0.001 42.830 43.104 mp_waitall_1 488190 16.1 34.746 41.492 34.746 41.492 qs_ot_get_derivative 55 11.6 0.001 0.001 38.491 38.639 multiply_cannon_sync_h2d 69360 15.2 29.186 32.828 29.186 32.828 multiply_cannon_metrocomm3 69360 15.2 0.200 0.211 25.646 32.524 qs_ot_p2m_diag 40 11.0 0.020 0.030 31.961 32.054 rebuild_ks_matrix 110 8.4 0.000 0.000 29.304 29.492 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.012 29.304 29.491 cp_dbcsr_syevd 40 12.0 0.002 0.002 28.593 28.594 init_scf_loop 7 6.6 0.000 0.000 27.189 27.190 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.643 26.816 cp_fm_syevd 40 13.0 0.000 0.000 23.414 23.546 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.045 23.257 apply_single 62 13.6 0.000 0.000 23.045 23.257 prepare_preconditioner 7 7.6 0.000 0.000 22.342 22.372 make_preconditioner 7 8.6 0.000 0.000 22.342 22.372 ot_new_cg_direction 55 11.6 0.001 0.001 21.027 21.027 cp_fm_redistribute_end 40 14.0 9.340 18.636 9.344 18.637 cp_fm_syevd_base 40 14.0 9.285 18.583 9.285 18.583 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.173 17.540 calculate_rho_elec 110 8.6 0.030 0.032 17.173 17.540 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.756 14.920 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.527 14.588 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.737 13.867 mp_sum_l 4764 12.2 11.947 12.797 11.947 12.797 pw_transfer 1645 12.4 0.080 0.101 12.139 12.379 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 12.000 12.247 density_rs2pw 110 9.6 0.005 0.007 11.372 11.950 calculate_dm_sparse 110 9.5 0.000 0.001 11.440 11.678 init_scf_run 5 5.8 0.000 0.001 11.132 11.133 scf_env_initial_rho_setup 5 6.8 0.005 0.007 11.132 11.133 dbcsr_mm_accdrv_process 154766 15.8 6.223 6.477 10.164 11.020 fft_wrap_pw1pw2_240 915 15.0 1.142 1.234 10.582 10.799 qs_vxc_create 110 10.4 0.002 0.006 10.523 10.561 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.457 10.546 cp_fm_cholesky_invert 7 10.6 10.037 10.045 10.037 10.045 check_diag 80 13.5 8.683 8.938 9.614 9.746 fft3d_pb 915 16.0 2.397 2.630 8.779 9.057 sum_up_and_integrate 60 10.3 0.001 0.002 8.703 8.759 integrate_v_rspace 60 11.3 0.002 0.002 8.686 8.742 transfer_rs2pw 445 10.6 0.007 0.008 8.011 8.580 xc_rho_set_and_dset_create 110 12.4 0.076 0.098 7.421 7.674 make_m2s 2890 13.2 0.079 0.088 6.853 7.606 make_full_single_inverse 7 9.6 0.001 0.001 7.534 7.563 make_images 2890 14.2 0.240 0.260 6.746 7.495 multiply_cannon_metrocomm1 69360 15.2 0.096 0.102 4.543 7.167 xc_vxc_pw_create 60 11.3 0.039 0.053 7.042 7.080 acc_transpose_blocks 69360 15.2 0.350 0.366 6.146 6.466 cp_dbcsr_sm_fm_multiply 15 9.3 0.002 0.045 6.435 6.452 xc_pw_derive 510 13.4 0.005 0.006 6.302 6.366 calculate_first_density_matrix 1 7.0 0.000 0.001 6.284 6.305 mp_alltoall_z22v 2340 17.7 5.810 6.106 5.810 6.106 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 5.925 5.975 mp_waitany 7680 13.5 4.495 5.027 4.495 5.027 potential_pw2rs 60 12.3 0.003 0.003 4.942 5.012 multiply_cannon_metrocomm4 67915 15.2 0.182 0.199 2.022 4.870 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=228.974000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.600000, yerr=1.959592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: aecd330b8c27e8066c26f3d7eb60ac611177003f Summary: empty Status: OK