=== 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: d6c37dd69feb9622c9f67b1ab30b6219f96150f0 ################# 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, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/01 job id: 48332255 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/02 job id: 48332256 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/03 job id: 48332257 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/04 job id: 48332258 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/05 job id: 48332259 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/06 job id: 48332260 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/07 job id: 48332261 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/08 job id: 48332262 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/09 job id: 48332263 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/10 job id: 48332264 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/11 job id: 48332265 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/12 job id: 48332266 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/13 job id: 48332267 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/14 job id: 48332272 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/15 job id: 48332276 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/16 job id: 48332278 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/17 job id: 48332283 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/18 job id: 48332285 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/19 job id: 48332287 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/20 job id: 48332288 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/21 job id: 48332289 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/22 job id: 48332290 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/23 job id: 48332291 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/24 job id: 48332293 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/25 job id: 48332294 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/26 job id: 48332299 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/27 job id: 48332301 --- 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/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 0.021 0.037 134.501 134.502 farming_run 1 2.0 134.017 134.018 134.472 134.475 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.501389E+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 0.008 0.048 115.591 115.612 qs_energies 1 2.0 0.000 0.000 115.388 115.390 mp2_main 1 3.0 0.000 0.000 113.243 113.246 mp2_gpw_main 1 4.0 0.028 0.034 112.239 112.241 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 93.101 93.401 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 54.930 55.231 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 41.297 46.323 get_2c_integrals 1 6.0 0.008 0.009 37.273 37.999 integrate_v_rspace 273 8.0 0.436 0.453 24.696 29.627 pw_transfer 6555 10.6 0.380 0.404 27.440 27.862 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 26.033 26.444 grid_integrate_task_list 273 9.0 20.513 25.922 20.513 25.922 fft_wrap_pw1pw2_100 2178 12.4 1.210 1.378 23.548 23.976 compute_2c_integrals 1 7.0 0.003 0.003 19.789 19.790 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.003 19.510 mp2_eri_2c_integrate_gpw 1 9.0 2.349 2.422 18.999 19.508 rpa_ri_compute_en 1 5.0 0.020 0.022 19.020 19.170 cp_fm_cholesky_decompose 12 8.2 17.412 18.122 17.412 18.122 cholesky_decomp 1 7.0 0.000 0.000 16.326 17.029 fft3d_s 5443 13.4 16.143 16.515 16.164 16.536 ao_to_mo_and_store_B_mult_1 272 7.0 10.785 15.328 10.785 15.328 calculate_wavefunction 272 8.0 5.429 5.587 12.508 13.155 rpa_num_int 1 6.0 0.000 0.002 10.605 10.605 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.589 10.601 calc_mat_Q 8 8.0 0.000 0.000 9.461 9.538 contract_S_to_Q 8 9.0 0.000 0.000 8.881 8.957 calc_potential_gpw 544 9.5 0.005 0.006 8.302 8.723 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.286 8.589 parallel_gemm_fm 14 9.1 0.000 0.000 8.467 8.566 parallel_gemm_fm_cosma 14 10.1 8.467 8.566 8.467 8.566 potential_pw2rs 545 10.0 0.107 0.110 7.726 8.354 create_integ_mat 1 6.0 0.021 0.028 8.021 8.021 collocate_single_gaussian 272 10.0 0.040 0.042 7.552 7.844 array2fm 1 7.0 0.000 0.000 6.903 7.391 pw_scatter_s 2720 13.7 4.405 4.569 4.405 4.569 pw_gather_s 2722 13.2 3.861 4.177 3.861 4.177 array2fm_buffer_send 1 8.0 2.964 3.177 2.964 3.177 pw_poisson_solve 545 10.5 1.106 1.150 2.216 2.427 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.240933, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2818.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 0.030 0.039 421.236 421.236 farming_run 1 2.0 420.313 420.324 421.183 421.187 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.242485E+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 27541683. 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 0.025 0.079 217.118 217.118 qs_energies 1 2.0 0.000 0.000 216.793 216.800 scf_env_do_scf 1 3.0 0.000 0.000 114.509 114.509 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.518 113.525 rebuild_ks_matrix 4 6.0 0.000 0.000 113.517 113.523 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.062 113.517 113.523 hfx_ks_matrix 4 8.0 0.001 0.001 113.124 113.129 integrate_four_center 4 9.0 0.153 0.471 113.124 113.128 integrate_four_center_main 4 10.0 0.095 0.524 101.737 104.222 integrate_four_center_bin 265 11.0 101.642 104.221 101.642 104.221 mp2_main 1 3.0 0.000 0.000 101.985 101.992 mp2_gpw_main 1 4.0 0.049 0.070 101.142 101.153 init_scf_loop 1 4.0 0.000 0.000 96.451 96.451 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.330 75.356 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.061 55.086 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.160 41.758 46.767 integrate_v_rspace 95 8.0 0.395 0.567 28.126 32.973 pw_transfer 2240 10.6 0.146 0.166 29.943 30.380 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.966 29.456 mp2_ri_gpw_compute_en 1 5.0 0.056 0.065 26.644 28.726 grid_integrate_task_list 95 9.0 23.412 28.453 23.412 28.453 ao_to_mo_and_store_B_mult_1 91 7.0 10.628 28.043 10.628 28.043 fft_wrap_pw1pw2_100 730 12.4 1.260 1.404 26.677 27.172 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.844 1.887 24.960 24.970 get_2c_integrals 1 6.0 0.000 0.000 20.183 20.205 compute_2c_integrals 1 7.0 0.003 0.004 19.157 19.162 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.830 19.035 mp2_eri_2c_integrate_gpw 1 9.0 1.736 1.808 18.828 19.034 fft3d_s 1823 13.4 18.445 18.901 18.458 18.914 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.056 18.056 calculate_wavefunction 91 8.0 2.014 2.052 9.750 10.014 potential_pw2rs 186 10.0 0.033 0.035 8.641 9.221 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.580 8.785 9.204 local_gemm 172 8.0 8.230 8.636 8.230 8.636 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.230 8.504 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.521 7.948 8.346 calc_potential_gpw 182 9.5 0.002 0.002 7.909 8.186 collocate_single_gaussian 91 10.0 0.017 0.022 7.864 8.116 mp_sync 37 10.5 3.337 8.085 3.337 8.085 integrate_four_center_load 4 10.0 0.000 0.000 6.770 6.774 hfx_load_balance 1 11.0 0.000 0.000 6.770 6.774 mp2_ri_gpw_compute_en_ener 172 7.0 6.338 6.405 6.338 6.405 mp_sendrecv_dm3 2068 8.0 5.973 6.366 5.973 6.366 pw_gather_s 912 13.2 4.931 5.367 4.931 5.367 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.142571, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1502.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 452.517888E+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 588782. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.031 56.183 56.185 qs_mol_dyn_low 1 2.0 0.003 0.004 55.858 55.873 qs_forces 11 3.9 0.003 0.005 55.790 55.790 qs_energies 11 4.9 0.002 0.005 54.250 54.272 scf_env_do_scf 11 5.9 0.000 0.001 47.847 47.847 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 45.720 45.721 qs_scf_new_mos 108 7.5 0.000 0.001 35.240 35.544 qs_scf_loop_do_ot 108 8.5 0.001 0.001 35.239 35.544 dbcsr_multiply_generic 2286 12.5 0.095 0.103 34.933 35.493 ot_scf_mini 108 9.5 0.002 0.003 33.521 33.683 multiply_cannon 2286 13.5 0.188 0.199 27.012 28.654 multiply_cannon_loop 2286 14.5 1.843 1.951 26.288 27.988 velocity_verlet 10 3.0 0.001 0.002 27.104 27.105 ot_mini 108 10.5 0.001 0.001 20.392 20.655 qs_ot_get_derivative 108 11.5 0.001 0.001 17.223 17.402 mp_waitall_1 245248 16.5 8.904 15.489 8.904 15.489 multiply_cannon_metrocomm3 54864 15.5 0.073 0.081 6.326 13.548 multiply_cannon_multrec 54864 15.5 3.611 5.648 7.843 11.328 qs_ot_get_p 119 10.4 0.001 0.002 8.432 8.730 rebuild_ks_matrix 119 8.3 0.000 0.000 8.016 8.207 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 8.016 8.207 mp_sum_l 7287 12.8 5.777 7.690 5.777 7.690 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.047 7.215 multiply_cannon_sync_h2d 54864 15.5 5.133 6.569 5.133 6.569 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.813 6.260 dbcsr_mm_accdrv_process 76910 16.1 1.851 2.934 4.145 5.926 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.762 5.868 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.411 5.444 init_scf_run 11 5.9 0.000 0.001 5.079 5.079 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.079 5.079 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.496 4.674 calculate_rho_elec 119 8.7 0.012 0.017 4.496 4.673 sum_up_and_integrate 119 10.3 0.012 0.014 4.576 4.583 integrate_v_rspace 119 11.3 0.002 0.003 4.564 4.572 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.546 4.546 cp_fm_diag_elpa 50 13.0 0.000 0.001 4.334 4.334 cp_fm_redistribute_end 50 14.0 2.211 4.307 2.216 4.310 cp_fm_diag_elpa_base 50 14.0 2.087 4.194 2.091 4.200 calculate_dm_sparse 119 9.5 0.000 0.001 3.068 3.218 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.988 3.185 apply_single 119 13.6 0.000 0.000 2.988 3.185 multiply_cannon_metrocomm1 54864 15.5 0.058 0.064 1.870 3.110 rs_pw_transfer 974 11.9 0.012 0.013 2.843 2.960 jit_kernel_multiply 13 15.8 2.230 2.904 2.230 2.904 acc_transpose_blocks 54864 15.5 0.236 0.259 2.329 2.892 ot_diis_step 108 11.5 0.006 0.006 2.823 2.824 calculate_first_density_matrix 1 7.0 0.000 0.002 2.759 2.763 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.480 2.551 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.487 2.489 density_rs2pw 119 9.7 0.004 0.004 2.325 2.434 wfi_extrapolate 11 7.9 0.001 0.001 2.249 2.249 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.157 2.226 mp_sum_d 4135 12.0 1.571 2.188 1.571 2.188 init_scf_loop 11 6.9 0.001 0.005 2.109 2.111 grid_integrate_task_list 119 12.3 2.022 2.109 2.022 2.109 potential_pw2rs 119 12.3 0.004 0.004 1.907 1.925 make_m2s 4572 13.5 0.054 0.056 1.834 1.900 pw_transfer 1439 11.6 0.052 0.057 1.817 1.886 make_images 4572 14.5 0.133 0.142 1.751 1.818 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.741 1.813 mp_alltoall_d11v 2130 13.8 1.436 1.616 1.436 1.616 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.520 1.566 acc_transpose_blocks_sync 164592 16.5 1.223 1.467 1.223 1.467 fft3d_ps 1201 14.6 0.374 0.479 1.385 1.451 mp_waitany 12084 13.8 1.290 1.438 1.290 1.438 grid_collocate_task_list 119 9.7 1.357 1.429 1.357 1.429 fft_wrap_pw1pw2_140 487 13.2 0.183 0.201 1.348 1.422 dbcsr_dot_sd 1205 11.9 0.050 0.061 0.894 1.322 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.185000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.661568E+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 1030569. 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 0.013 0.030 40.105 40.107 qs_mol_dyn_low 1 2.0 0.003 0.003 39.901 39.913 qs_forces 11 3.9 0.002 0.003 39.721 39.721 qs_energies 11 4.9 0.002 0.006 37.997 38.002 scf_env_do_scf 11 5.9 0.001 0.001 32.849 32.850 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 30.321 30.321 dbcsr_multiply_generic 2286 12.5 0.102 0.104 22.244 22.588 qs_scf_new_mos 108 7.5 0.001 0.001 20.940 21.166 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.939 21.165 ot_scf_mini 108 9.5 0.003 0.004 20.012 20.176 velocity_verlet 10 3.0 0.001 0.002 19.172 19.175 multiply_cannon 2286 13.5 0.209 0.218 16.919 18.353 multiply_cannon_loop 2286 14.5 1.195 1.259 15.723 17.211 ot_mini 108 10.5 0.001 0.001 12.321 12.553 mp_waitall_1 200699 16.5 5.633 10.709 5.633 10.709 qs_ot_get_derivative 108 11.5 0.001 0.002 9.945 10.111 multiply_cannon_metrocomm3 27432 15.5 0.073 0.077 4.005 9.388 multiply_cannon_multrec 27432 15.5 1.805 4.055 6.123 9.027 rebuild_ks_matrix 119 8.3 0.000 0.000 7.371 7.517 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.370 7.516 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.501 6.636 dbcsr_mm_accdrv_process 47894 16.0 3.406 5.588 4.237 6.320 qs_ot_get_p 119 10.4 0.001 0.001 4.718 4.942 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.692 4.606 sum_up_and_integrate 119 10.3 0.024 0.027 4.262 4.269 integrate_v_rspace 119 11.3 0.002 0.003 4.237 4.247 mp_sum_l 7287 12.8 2.121 4.101 2.121 4.101 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.084 4.070 apply_single 119 13.6 0.000 0.000 3.083 4.070 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.913 3.940 calculate_rho_elec 119 8.7 0.021 0.024 3.913 3.939 init_scf_run 11 5.9 0.000 0.001 3.923 3.923 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.923 3.923 rs_pw_transfer 974 11.9 0.010 0.011 2.679 3.195 make_m2s 4572 13.5 0.052 0.054 2.755 3.082 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.010 3.029 make_images 4572 14.5 0.206 0.245 2.667 2.996 density_rs2pw 119 9.7 0.004 0.004 2.172 2.714 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.600 2.601 init_scf_loop 11 6.9 0.001 0.007 2.507 2.508 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.376 2.462 calculate_first_density_matrix 1 7.0 0.001 0.002 2.360 2.363 ot_diis_step 108 11.5 0.011 0.011 2.329 2.330 multiply_cannon_sync_h2d 27432 15.5 1.710 2.270 1.710 2.270 cp_fm_diag_elpa 50 13.0 0.001 0.001 2.257 2.259 cp_fm_redistribute_end 50 14.0 1.144 2.227 1.147 2.230 cp_fm_diag_elpa_base 50 14.0 1.049 2.126 1.077 2.170 calculate_dm_sparse 119 9.5 0.000 0.001 2.085 2.167 pw_transfer 1439 11.6 0.066 0.070 1.971 2.001 potential_pw2rs 119 12.3 0.006 0.006 1.975 1.985 acc_transpose_blocks 27432 15.5 0.118 0.124 1.631 1.973 jit_kernel_multiply 10 16.2 0.772 1.950 0.772 1.950 grid_integrate_task_list 119 12.3 1.841 1.948 1.841 1.948 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.879 1.909 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.901 1.903 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.677 1.715 make_images_data 4572 15.5 0.048 0.054 1.276 1.649 prepare_preconditioner 11 7.9 0.000 0.001 1.557 1.583 make_preconditioner 11 8.9 0.000 0.001 1.557 1.583 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.455 1.514 fft_wrap_pw1pw2_140 487 13.2 0.203 0.213 1.473 1.505 hybrid_alltoall_any 4725 16.4 0.054 0.117 1.130 1.504 wfi_extrapolate 11 7.9 0.001 0.001 1.497 1.497 fft3d_ps 1201 14.6 0.520 0.574 1.427 1.451 grid_collocate_task_list 119 9.7 1.282 1.431 1.282 1.431 mp_alltoall_d11v 2130 13.8 1.222 1.352 1.222 1.352 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.234 1.279 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.268 1.278 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.148 0.537 1.054 mp_sum_d 4135 12.0 0.560 1.052 0.560 1.052 mp_waitany 5720 13.7 0.516 1.041 0.516 1.041 mp_allgather_i34 2286 14.5 0.618 1.032 0.618 1.032 acc_transpose_blocks_sync 82296 16.5 0.823 0.951 0.823 0.951 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 0.943 0.945 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.929 0.943 acc_transpose_blocks_kernels 27432 16.5 0.189 0.279 0.664 0.877 make_images_sizes 4572 15.5 0.005 0.005 0.607 0.865 mp_alltoall_i44 4572 16.5 0.602 0.860 0.602 0.860 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.607 0.752 0.804 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.107000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.272727, yerr=1.710444 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 520.138752E+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 2390823. 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 0.015 0.031 43.592 43.594 qs_mol_dyn_low 1 2.0 0.003 0.003 43.332 43.341 qs_forces 11 3.9 0.003 0.011 42.533 42.534 qs_energies 11 4.9 0.002 0.006 40.693 40.696 scf_env_do_scf 11 5.9 0.001 0.001 35.182 35.182 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 31.474 31.475 velocity_verlet 10 3.0 0.001 0.002 21.369 21.394 qs_scf_new_mos 108 7.5 0.001 0.001 19.978 19.998 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.978 19.997 dbcsr_multiply_generic 2286 12.5 0.098 0.108 19.453 19.542 ot_scf_mini 108 9.5 0.002 0.004 19.099 19.117 multiply_cannon 2286 13.5 0.196 0.200 14.396 15.091 multiply_cannon_loop 2286 14.5 0.863 0.905 13.276 14.033 ot_mini 108 10.5 0.001 0.001 11.089 11.110 qs_ot_get_derivative 108 11.5 0.001 0.001 9.427 9.443 rebuild_ks_matrix 119 8.3 0.000 0.000 8.313 8.340 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 8.313 8.339 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.386 7.412 multiply_cannon_multrec 18288 15.5 1.856 2.785 6.939 7.203 dbcsr_mm_accdrv_process 38222 16.0 4.913 5.685 4.991 5.796 sum_up_and_integrate 119 10.3 0.031 0.032 5.678 5.681 integrate_v_rspace 119 11.3 0.003 0.004 5.647 5.653 mp_waitall_1 158411 16.6 4.820 5.587 4.820 5.587 qs_ot_get_p 119 10.4 0.001 0.001 5.464 5.492 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.366 5.378 calculate_rho_elec 119 8.7 0.031 0.032 5.365 5.378 rs_pw_transfer 974 11.9 0.009 0.010 4.959 5.292 init_scf_run 11 5.9 0.000 0.001 4.150 4.150 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.149 4.150 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.558 4.127 density_rs2pw 119 9.7 0.004 0.004 3.774 4.031 qs_ot_p2m_diag 50 11.0 0.012 0.013 3.669 3.676 init_scf_loop 11 6.9 0.001 0.004 3.669 3.671 potential_pw2rs 119 12.3 0.007 0.008 3.318 3.382 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.285 3.286 make_m2s 4572 13.5 0.044 0.046 3.073 3.286 make_images 4572 14.5 0.194 0.207 2.987 3.200 cp_fm_diag_elpa 50 13.0 0.001 0.001 2.786 2.799 cp_fm_diag_elpa_base 50 14.0 2.747 2.772 2.782 2.795 pw_transfer 1439 11.6 0.065 0.069 2.687 2.774 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.594 2.679 prepare_preconditioner 11 7.9 0.000 0.000 2.648 2.650 make_preconditioner 11 8.9 0.000 0.002 2.648 2.650 multiply_cannon_metrocomm3 18288 15.5 0.048 0.049 1.710 2.591 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.462 2.571 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.064 2.450 apply_single 119 13.6 0.000 0.000 2.064 2.449 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.414 2.421 calculate_first_density_matrix 1 7.0 0.000 0.003 2.316 2.317 fft3d_ps 1201 14.6 0.536 0.555 2.082 2.175 mp_sum_l 7287 12.8 1.598 2.068 1.598 2.068 calculate_dm_sparse 119 9.5 0.000 0.000 1.980 1.992 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.933 1.935 grid_integrate_task_list 119 12.3 1.773 1.921 1.773 1.921 fft_wrap_pw1pw2_140 487 13.2 0.251 0.260 1.699 1.785 wfi_extrapolate 11 7.9 0.001 0.001 1.735 1.735 acc_transpose_blocks 18288 15.5 0.081 0.084 1.647 1.725 mp_sendrecv_dv 11067 12.7 1.596 1.669 1.596 1.669 make_images_data 4572 15.5 0.048 0.053 1.284 1.637 ot_diis_step 108 11.5 0.012 0.012 1.615 1.616 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.570 1.580 mp_alltoall_d11v 2130 13.8 1.241 1.559 1.241 1.559 hybrid_alltoall_any 4725 16.4 0.059 0.118 1.077 1.459 make_images_sizes 4572 15.5 0.005 0.005 1.041 1.423 mp_alltoall_z22v 1201 16.6 1.297 1.420 1.297 1.420 mp_alltoall_i44 4572 16.5 1.036 1.418 1.036 1.418 grid_collocate_task_list 119 9.7 1.244 1.405 1.244 1.405 cp_fm_cholesky_invert 11 10.9 1.293 1.299 1.293 1.299 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.237 1.243 rs_pw_transfer_PW2RS_50 119 14.3 0.402 0.415 1.024 1.194 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.155 1.175 multiply_cannon_sync_h2d 18288 15.5 0.977 1.131 0.977 1.131 rs_pw_transfer_RS2PW_50 119 11.7 0.240 0.250 0.961 1.091 multiply_cannon_metrocomm1 18288 15.5 0.030 0.032 0.605 1.089 dbcsr_complete_redistribute 329 12.2 0.124 0.161 0.908 1.024 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.012 1.013 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.010 1.013 mp_allgather_i34 2286 14.5 0.567 1.006 0.567 1.006 mp_waitany 9880 13.7 0.629 0.908 0.629 0.908 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=43.594000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.818182, yerr=1.585054 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 560.336896E+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 0.013 0.034 37.981 37.981 qs_mol_dyn_low 1 2.0 0.003 0.004 37.648 37.662 qs_forces 11 3.9 0.002 0.003 37.552 37.554 qs_energies 11 4.9 0.002 0.007 35.790 35.795 scf_env_do_scf 11 5.9 0.000 0.001 30.281 30.282 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.686 26.688 dbcsr_multiply_generic 2286 12.5 0.099 0.104 20.045 20.123 velocity_verlet 10 3.0 0.002 0.002 18.935 18.938 qs_scf_new_mos 108 7.5 0.001 0.001 18.026 18.078 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.025 18.077 ot_scf_mini 108 9.5 0.002 0.003 16.987 17.045 multiply_cannon 2286 13.5 0.219 0.231 16.276 16.717 multiply_cannon_loop 2286 14.5 1.534 1.615 15.311 15.656 ot_mini 108 10.5 0.001 0.001 10.381 10.448 multiply_cannon_multrec 27432 15.5 2.455 3.160 9.094 9.381 qs_ot_get_derivative 108 11.5 0.001 0.001 8.516 8.577 dbcsr_mm_accdrv_process 47916 15.9 6.091 7.795 6.536 7.858 rebuild_ks_matrix 119 8.3 0.000 0.000 6.738 6.788 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.738 6.788 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.976 6.009 init_scf_run 11 5.9 0.000 0.001 4.099 4.099 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.099 4.099 qs_ot_get_p 119 10.4 0.001 0.002 3.850 3.921 sum_up_and_integrate 119 10.3 0.035 0.038 3.892 3.898 integrate_v_rspace 119 11.3 0.003 0.003 3.856 3.863 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.650 3.686 calculate_rho_elec 119 8.7 0.040 0.046 3.650 3.685 init_scf_loop 11 6.9 0.005 0.021 3.576 3.588 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.159 3.549 calculate_first_density_matrix 1 7.0 0.001 0.003 2.647 2.649 prepare_preconditioner 11 7.9 0.000 0.000 2.571 2.580 make_preconditioner 11 8.9 0.000 0.001 2.571 2.579 acc_transpose_blocks 27432 15.5 0.122 0.125 2.474 2.564 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.174 2.509 make_m2s 4572 13.5 0.054 0.058 2.336 2.453 qs_ot_get_derivative_diag 49 12.0 0.002 0.010 2.375 2.406 mp_waitall_1 137007 16.6 1.814 2.387 1.814 2.387 make_images 4572 14.5 0.272 0.333 2.227 2.343 rs_pw_transfer 974 11.9 0.009 0.009 2.120 2.317 qs_ot_p2m_diag 50 11.0 0.016 0.024 2.296 2.307 calculate_dm_sparse 119 9.5 0.000 0.001 2.204 2.256 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.099 2.230 apply_single 119 13.6 0.000 0.000 2.099 2.230 density_rs2pw 119 9.7 0.004 0.004 2.009 2.205 pw_transfer 1439 11.6 0.066 0.070 2.053 2.086 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.960 1.997 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.954 1.955 grid_integrate_task_list 119 12.3 1.828 1.899 1.828 1.899 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.884 1.885 ot_diis_step 108 11.5 0.012 0.012 1.824 1.824 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.725 1.738 fft_wrap_pw1pw2_140 487 13.2 0.290 0.303 1.605 1.644 potential_pw2rs 119 12.3 0.008 0.009 1.630 1.636 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.608 1.618 cp_fm_diag_elpa_base 50 14.0 1.570 1.588 1.604 1.614 acc_transpose_blocks_sync 82296 16.5 1.458 1.533 1.458 1.533 fft3d_ps 1201 14.6 0.558 0.608 1.392 1.418 grid_collocate_task_list 119 9.7 1.253 1.387 1.253 1.387 wfi_extrapolate 11 7.9 0.001 0.001 1.386 1.386 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.301 1.318 multiply_cannon_metrocomm3 27432 15.5 0.041 0.042 0.763 1.314 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.295 1.304 mp_sum_l 7287 12.8 1.011 1.293 1.011 1.293 cp_fm_upper_to_full 72 14.2 0.815 1.169 0.815 1.169 jit_kernel_multiply 6 16.2 0.379 1.139 0.379 1.139 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 1.132 1.133 dbcsr_complete_redistribute 329 12.2 0.133 0.200 0.832 1.118 make_images_data 4572 15.5 0.047 0.051 0.872 0.990 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.769 0.970 mp_alltoall_d11v 2130 13.8 0.788 0.906 0.788 0.906 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.623 0.900 acc_transpose_blocks_kernels 27432 16.5 0.273 0.283 0.864 0.889 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.798 0.876 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.866 0.871 cp_fm_cholesky_invert 11 10.9 0.762 0.765 0.762 0.765 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.981000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.909091, yerr=4.980955 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 611.241984E+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 0.017 0.032 39.478 39.480 qs_mol_dyn_low 1 2.0 0.003 0.004 39.210 39.222 qs_forces 11 3.9 0.002 0.003 38.871 38.873 qs_energies 11 4.9 0.001 0.002 36.908 36.912 scf_env_do_scf 11 5.9 0.000 0.001 31.285 31.285 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.453 27.454 velocity_verlet 10 3.0 0.002 0.002 20.167 20.187 qs_scf_new_mos 108 7.5 0.001 0.001 16.887 16.918 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.886 16.917 dbcsr_multiply_generic 2286 12.5 0.099 0.106 16.132 16.292 ot_scf_mini 108 9.5 0.002 0.002 16.002 16.031 multiply_cannon 2286 13.5 0.224 0.233 11.718 12.741 multiply_cannon_loop 2286 14.5 0.642 0.669 10.502 10.895 ot_mini 108 10.5 0.001 0.001 8.489 8.523 rebuild_ks_matrix 119 8.3 0.000 0.000 7.559 7.605 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.559 7.604 qs_ot_get_derivative 108 11.5 0.001 0.001 6.987 7.016 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.762 6.803 multiply_cannon_multrec 9144 15.5 1.752 1.925 6.119 6.336 qs_ot_get_p 119 10.4 0.001 0.001 5.200 5.231 sum_up_and_integrate 119 10.3 0.037 0.041 4.968 4.976 integrate_v_rspace 119 11.3 0.003 0.003 4.931 4.939 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.889 4.901 calculate_rho_elec 119 8.7 0.060 0.061 4.888 4.900 dbcsr_mm_accdrv_process 12550 15.8 3.681 4.273 4.256 4.324 mp_waitall_1 115863 16.7 3.549 4.094 3.549 4.094 init_scf_run 11 5.9 0.000 0.001 4.032 4.032 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.032 4.032 init_scf_loop 11 6.9 0.000 0.000 3.795 3.797 rs_pw_transfer 974 11.9 0.008 0.008 3.445 3.622 qs_ot_p2m_diag 50 11.0 0.022 0.023 3.484 3.489 make_m2s 4572 13.5 0.034 0.035 2.988 3.249 density_rs2pw 119 9.7 0.004 0.004 3.050 3.207 make_images 4572 14.5 0.269 0.300 2.899 3.160 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.136 3.138 prepare_preconditioner 11 7.9 0.000 0.000 2.841 2.845 make_preconditioner 11 8.9 0.000 0.000 2.841 2.845 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.677 2.732 pw_transfer 1439 11.6 0.066 0.069 2.687 2.719 cp_fm_diag_elpa 50 13.0 0.060 0.060 2.626 2.634 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.593 2.628 cp_fm_diag_elpa_base 50 14.0 2.528 2.550 2.563 2.571 potential_pw2rs 119 12.3 0.010 0.011 2.508 2.528 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.409 2.431 calculate_first_density_matrix 1 7.0 0.000 0.000 2.367 2.367 grid_integrate_task_list 119 12.3 1.940 2.092 1.940 2.092 calculate_dm_sparse 119 9.5 0.000 0.000 2.042 2.077 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.994 2.007 fft3d_ps 1201 14.6 0.566 0.581 1.924 1.955 fft_wrap_pw1pw2_140 487 13.2 0.365 0.374 1.905 1.941 make_images_data 4572 15.5 0.042 0.045 1.311 1.832 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.773 1.775 hybrid_alltoall_any 4725 16.4 0.066 0.177 1.193 1.720 wfi_extrapolate 11 7.9 0.001 0.001 1.595 1.595 cp_fm_cholesky_invert 11 10.9 1.522 1.528 1.522 1.528 acc_transpose_blocks 9144 15.5 0.043 0.045 1.464 1.507 grid_collocate_task_list 119 9.7 1.361 1.483 1.361 1.483 ot_diis_step 108 11.5 0.013 0.013 1.465 1.466 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.420 1.437 multiply_cannon_metrocomm1 9144 15.5 0.024 0.025 1.067 1.421 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.351 1.416 apply_single 119 13.6 0.000 0.000 1.351 1.416 mp_alltoall_d11v 2130 13.8 1.247 1.399 1.247 1.399 make_images_sizes 4572 15.5 0.005 0.005 0.896 1.306 mp_alltoall_i44 4572 16.5 0.891 1.302 0.891 1.302 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.285 1.293 mp_alltoall_z22v 1201 16.6 1.232 1.282 1.232 1.282 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.265 1.266 mp_sum_l 7287 12.8 0.989 1.250 0.989 1.250 mp_allgather_i34 2286 14.5 0.527 1.149 0.527 1.149 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.095 1.101 jit_kernel_multiply 6 15.6 0.535 1.083 0.535 1.083 mp_sendrecv_dv 5355 12.7 1.014 1.043 1.014 1.043 dbcsr_complete_redistribute 329 12.2 0.176 0.233 0.963 1.010 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.932 0.937 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.926 arnoldi_extremal 119 11.4 0.002 0.002 0.869 0.890 arnoldi_normal_ev 119 12.4 0.010 0.018 0.867 0.888 cp_fm_cholesky_decompose 22 10.9 0.836 0.842 0.836 0.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=39.480000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=581.363636, yerr=3.699453 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 765.513728E+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 0.022 0.038 43.693 43.695 qs_mol_dyn_low 1 2.0 0.003 0.004 43.425 43.436 qs_forces 11 3.9 0.002 0.003 43.304 43.306 qs_energies 11 4.9 0.004 0.006 41.270 41.273 scf_env_do_scf 11 5.9 0.001 0.001 35.362 35.362 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.380 27.381 velocity_verlet 10 3.0 0.002 0.002 24.661 24.674 dbcsr_multiply_generic 2286 12.5 0.100 0.103 19.110 19.352 qs_scf_new_mos 108 7.5 0.001 0.001 17.484 17.587 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.483 17.586 ot_scf_mini 108 9.5 0.002 0.002 16.325 16.430 multiply_cannon 2286 13.5 0.299 0.303 15.067 15.975 multiply_cannon_loop 2286 14.5 0.869 0.893 13.806 14.748 ot_mini 108 10.5 0.001 0.001 9.934 10.051 multiply_cannon_multrec 9144 15.5 3.349 4.699 8.786 8.882 qs_ot_get_derivative 108 11.5 0.001 0.001 7.891 7.993 init_scf_loop 11 6.9 0.000 0.000 7.955 7.959 rebuild_ks_matrix 119 8.3 0.000 0.000 7.421 7.564 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.421 7.563 prepare_preconditioner 11 7.9 0.000 0.000 6.963 6.976 make_preconditioner 11 8.9 0.000 0.000 6.963 6.976 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.435 6.856 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.675 6.804 dbcsr_mm_accdrv_process 12550 15.8 4.470 5.834 5.299 6.555 cp_fm_upper_to_full 72 14.2 3.220 4.695 3.220 4.695 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.317 4.324 calculate_rho_elec 119 8.7 0.118 0.121 4.317 4.324 sum_up_and_integrate 119 10.3 0.064 0.066 4.096 4.102 integrate_v_rspace 119 11.3 0.004 0.004 4.032 4.038 init_scf_run 11 5.9 0.000 0.001 3.787 3.788 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.787 3.787 qs_ot_get_p 119 10.4 0.001 0.001 3.464 3.600 mp_waitall_1 94719 16.7 2.348 3.296 2.348 3.296 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.864 3.265 dbcsr_complete_redistribute 329 12.2 0.304 0.308 2.109 2.978 pw_transfer 1439 11.6 0.069 0.070 2.705 2.711 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.789 2.640 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.606 2.612 make_m2s 4572 13.5 0.037 0.038 2.431 2.579 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.194 2.506 apply_single 119 13.6 0.000 0.000 2.193 2.506 make_images 4572 14.5 0.355 0.388 2.311 2.458 mp_alltoall_i22 627 13.8 1.508 2.384 1.508 2.384 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.523 2.365 calculate_dm_sparse 119 9.5 0.000 0.000 2.269 2.287 calculate_first_density_matrix 1 7.0 0.000 0.000 2.281 2.282 density_rs2pw 119 9.7 0.004 0.004 2.207 2.222 fft_wrap_pw1pw2_140 487 13.2 0.620 0.625 2.194 2.204 multiply_cannon_metrocomm3 9144 15.5 0.021 0.023 1.306 2.152 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.083 2.135 grid_integrate_task_list 119 12.3 2.068 2.107 2.068 2.107 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.051 2.052 ot_diis_step 108 11.5 0.014 0.014 2.018 2.019 acc_transpose_blocks 9144 15.5 0.045 0.046 1.853 1.897 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.870 1.870 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.781 1.782 mp_sum_l 7287 12.8 1.067 1.732 1.067 1.732 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.691 1.692 fft3d_ps 1201 14.6 0.595 0.607 1.619 1.625 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.584 1.620 rs_pw_transfer 974 11.9 0.009 0.009 1.531 1.554 grid_collocate_task_list 119 9.7 1.514 1.528 1.514 1.528 potential_pw2rs 119 12.3 0.014 0.014 1.447 1.450 cp_fm_cholesky_invert 11 10.9 1.441 1.445 1.441 1.445 wfi_extrapolate 11 7.9 0.001 0.001 1.441 1.441 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.399 1.399 cp_fm_diag_elpa_base 50 14.0 1.247 1.304 1.396 1.396 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.316 1.333 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.098 1.327 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.288 1.296 make_images_data 4572 15.5 0.046 0.049 1.030 1.229 mp_alltoall_d11v 2130 13.8 1.148 1.184 1.148 1.184 acc_transpose_blocks_sync 27432 16.5 1.110 1.152 1.110 1.152 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.107 1.123 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.992 1.039 jit_kernel_multiply 6 15.5 0.799 1.012 0.799 1.012 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.955 0.968 qs_create_task_list 11 7.9 0.001 0.002 0.947 0.959 generate_qs_task_list 11 8.9 0.379 0.400 0.946 0.957 mp_alltoall_z22v 1201 16.6 0.888 0.905 0.888 0.905 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.695000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=716.727273, yerr=14.814556 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 503.484416E+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 2521711. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.047 100.046 100.047 qs_mol_dyn_low 1 2.0 0.004 0.010 99.650 99.658 qs_forces 11 3.9 0.004 0.007 99.561 99.562 qs_energies 11 4.9 0.005 0.034 96.307 96.318 scf_env_do_scf 11 5.9 0.001 0.001 85.645 85.651 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 77.168 77.169 qs_scf_new_mos 99 7.5 0.000 0.001 54.882 54.990 qs_scf_loop_do_ot 99 8.5 0.001 0.001 54.881 54.989 dbcsr_multiply_generic 2055 12.4 0.108 0.114 54.145 54.355 ot_scf_mini 99 9.5 0.002 0.003 52.272 52.349 velocity_verlet 10 3.0 0.001 0.002 50.679 50.680 multiply_cannon 2055 13.4 0.183 0.187 43.653 44.443 multiply_cannon_loop 2055 14.4 1.828 1.878 42.087 42.881 ot_mini 99 10.5 0.001 0.002 28.236 28.309 qs_ot_get_derivative 99 11.5 0.001 0.002 21.346 21.430 multiply_cannon_multrec 49320 15.4 11.224 12.005 17.751 18.425 rebuild_ks_matrix 110 8.3 0.000 0.000 17.475 17.542 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 17.475 17.541 qs_ks_update_qs_env 110 7.6 0.001 0.001 15.381 15.435 qs_ot_get_p 110 10.4 0.001 0.001 15.099 15.190 mp_waitall_1 220248 16.4 12.773 13.985 12.773 13.985 qs_ot_p2m_diag 48 11.0 0.012 0.019 10.907 10.959 multiply_cannon_sync_h2d 49320 15.4 9.390 9.856 9.390 9.856 cp_dbcsr_syevd 48 12.0 0.002 0.003 9.811 9.813 qs_rho_update_rho_low 110 7.6 0.002 0.012 9.505 9.669 calculate_rho_elec 110 8.6 0.021 0.026 9.503 9.658 sum_up_and_integrate 110 10.3 0.036 0.043 9.336 9.356 integrate_v_rspace 110 11.3 0.003 0.003 9.300 9.328 cp_fm_diag_elpa 48 13.0 0.000 0.001 8.777 8.801 cp_fm_diag_elpa_base 48 14.0 8.737 8.766 8.773 8.797 init_scf_loop 11 6.9 0.001 0.004 8.416 8.421 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.798 8.344 init_scf_run 11 5.9 0.000 0.001 8.268 8.268 scf_env_initial_rho_setup 11 6.9 0.001 0.002 8.268 8.268 apply_preconditioner_dbcsr 110 12.6 0.000 0.002 7.298 7.763 apply_single 110 13.6 0.000 0.001 7.298 7.763 multiply_cannon_metrocomm3 49320 15.4 0.082 0.085 6.224 7.293 rs_pw_transfer 902 11.9 0.011 0.013 6.429 7.085 density_rs2pw 110 9.6 0.004 0.005 6.124 6.882 dbcsr_mm_accdrv_process 87628 16.1 3.098 3.194 6.396 6.751 ot_diis_step 99 11.5 0.006 0.009 6.689 6.690 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.295 6.334 pw_transfer 1331 11.6 0.056 0.065 5.779 5.977 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 5.690 5.891 prepare_preconditioner 11 7.9 0.000 0.000 5.820 5.837 make_preconditioner 11 8.9 0.000 0.003 5.820 5.837 make_m2s 4110 13.4 0.062 0.066 5.699 5.831 make_images 4110 14.4 0.178 0.191 5.601 5.734 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.565 5.629 mp_sum_l 6594 12.7 4.382 5.172 4.382 5.172 fft3d_ps 1111 14.6 0.795 0.901 4.894 5.062 wfi_extrapolate 11 7.9 0.001 0.001 4.874 4.875 potential_pw2rs 110 12.3 0.006 0.007 4.694 4.787 fft_wrap_pw1pw2_140 451 13.1 0.442 0.489 4.473 4.673 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 4.255 4.263 multiply_cannon_metrocomm1 49320 15.4 0.068 0.071 2.850 4.185 calculate_dm_sparse 110 9.5 0.001 0.001 4.062 4.158 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.792 3.828 mp_alltoall_z22v 1111 16.6 3.504 3.769 3.504 3.769 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.529 3.599 grid_integrate_task_list 110 12.3 3.219 3.488 3.219 3.488 mp_alltoall_d11v 2046 13.8 2.736 3.250 2.736 3.250 calculate_first_density_matrix 1 7.0 0.000 0.002 3.234 3.240 cp_fm_cholesky_invert 11 10.9 3.136 3.145 3.136 3.145 jit_kernel_multiply 13 15.9 3.018 3.118 3.018 3.118 acc_transpose_blocks 49320 15.4 0.222 0.232 2.713 2.899 mp_waitany 14300 13.8 2.004 2.881 2.004 2.881 make_images_data 4110 15.4 0.045 0.049 2.397 2.682 grid_collocate_task_list 110 9.6 2.156 2.387 2.156 2.387 hybrid_alltoall_any 4261 16.3 0.084 0.474 2.037 2.375 make_images_sizes 4110 15.4 0.004 0.004 1.758 2.337 mp_alltoall_i44 4110 16.4 1.754 2.333 1.754 2.333 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.236 2.249 yz_to_x 341 15.4 0.053 0.061 1.813 2.057 mp_sum_d 3889 11.9 1.505 2.003 1.505 2.003 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=100.047000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.363636, yerr=3.444963 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 595.705856E+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 2513506. 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 0.023 0.039 92.117 92.118 qs_mol_dyn_low 1 2.0 0.003 0.004 91.735 91.744 qs_forces 11 3.9 0.004 0.004 91.655 91.657 qs_energies 11 4.9 0.001 0.002 87.781 87.799 scf_env_do_scf 11 5.9 0.000 0.001 77.118 77.121 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 65.299 65.301 velocity_verlet 10 3.0 0.002 0.002 46.984 46.986 dbcsr_multiply_generic 2055 12.4 0.122 0.127 44.630 45.506 qs_scf_new_mos 99 7.5 0.001 0.001 44.776 44.908 qs_scf_loop_do_ot 99 8.5 0.001 0.001 44.775 44.907 ot_scf_mini 99 9.5 0.003 0.003 42.753 42.882 multiply_cannon 2055 13.4 0.224 0.244 34.063 36.178 multiply_cannon_loop 2055 14.4 1.164 1.204 31.914 34.608 ot_mini 99 10.5 0.001 0.001 23.027 23.174 mp_waitall_1 176588 16.5 11.500 18.026 11.500 18.026 qs_ot_get_derivative 99 11.5 0.001 0.001 16.822 16.947 rebuild_ks_matrix 110 8.3 0.000 0.000 16.330 16.467 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 16.330 16.467 multiply_cannon_multrec 24660 15.4 6.697 8.062 13.956 15.834 qs_ks_update_qs_env 110 7.6 0.001 0.001 14.367 14.489 multiply_cannon_metrocomm3 24660 15.4 0.073 0.077 6.792 13.006 qs_ot_get_p 110 10.4 0.001 0.001 12.203 12.356 init_scf_loop 11 6.9 0.000 0.000 11.735 11.737 prepare_preconditioner 11 7.9 0.000 0.000 9.342 9.362 make_preconditioner 11 8.9 0.000 0.000 9.342 9.362 qs_ot_p2m_diag 48 11.0 0.028 0.044 9.008 9.069 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.853 9.045 sum_up_and_integrate 110 10.3 0.052 0.059 8.784 8.800 integrate_v_rspace 110 11.3 0.002 0.003 8.732 8.745 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.567 8.642 calculate_rho_elec 110 8.6 0.040 0.048 8.566 8.641 cp_dbcsr_syevd 48 12.0 0.003 0.003 8.291 8.294 init_scf_run 11 5.9 0.000 0.001 8.038 8.039 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.038 8.039 dbcsr_mm_accdrv_process 52282 16.1 5.629 6.663 7.101 7.772 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.654 7.320 apply_single 110 13.6 0.000 0.001 6.654 7.320 multiply_cannon_sync_h2d 24660 15.4 6.122 7.182 6.122 7.182 cp_fm_diag_elpa 48 13.0 0.001 0.002 7.132 7.146 cp_fm_diag_elpa_base 48 14.0 7.059 7.093 7.127 7.139 make_m2s 4110 13.4 0.057 0.060 6.182 7.022 make_images 4110 14.4 0.405 0.454 6.071 6.906 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.023 6.713 rs_pw_transfer 902 11.9 0.012 0.013 5.636 6.375 density_rs2pw 110 9.6 0.005 0.005 5.506 6.111 ot_diis_step 99 11.5 0.010 0.010 6.017 6.018 pw_transfer 1331 11.6 0.067 0.077 5.309 5.602 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.200 5.497 mp_sum_l 6594 12.7 3.783 5.122 3.783 5.122 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.911 4.983 cp_fm_cholesky_invert 11 10.9 4.789 4.805 4.789 4.805 potential_pw2rs 110 12.3 0.008 0.008 4.408 4.504 fft3d_ps 1111 14.6 1.109 1.336 4.179 4.490 wfi_extrapolate 11 7.9 0.001 0.001 4.439 4.439 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.379 4.382 make_images_data 4110 15.4 0.050 0.054 3.155 4.060 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.865 3.905 hybrid_alltoall_any 4261 16.3 0.106 0.451 2.708 3.869 fft_wrap_pw1pw2_140 451 13.1 0.513 0.528 3.506 3.790 calculate_dm_sparse 110 9.5 0.001 0.001 3.435 3.481 calculate_first_density_matrix 1 7.0 0.000 0.000 3.460 3.463 grid_integrate_task_list 110 12.3 3.105 3.401 3.105 3.401 mp_alltoall_d11v 2046 13.8 2.679 3.337 2.679 3.337 mp_alltoall_z22v 1111 16.6 2.650 2.879 2.650 2.879 cp_fm_cholesky_decompose 22 10.9 2.795 2.804 2.795 2.804 mp_allgather_i34 2055 14.4 1.455 2.783 1.455 2.783 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.678 2.769 jit_kernel_multiply 11 16.3 1.106 2.694 1.106 2.694 grid_collocate_task_list 110 9.6 2.093 2.535 2.093 2.535 acc_transpose_blocks 24660 15.4 0.119 0.124 2.138 2.422 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.146 2.162 mp_waitany 10164 13.8 1.504 2.152 1.504 2.152 multiply_cannon_metrocomm4 22605 15.4 0.080 0.086 0.822 2.146 dbcsr_complete_redistribute 325 12.2 0.233 0.297 1.825 2.133 make_images_sizes 4110 15.4 0.005 0.005 1.578 2.077 mp_alltoall_i44 4110 16.4 1.573 2.072 1.573 2.072 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.940 1.942 mp_irecv_dv 57340 16.2 0.696 1.920 0.696 1.920 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=92.118000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.090909, yerr=7.178941 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 668.123136E+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 0.022 0.046 62.018 62.021 qs_mol_dyn_low 1 2.0 0.003 0.004 61.667 61.677 qs_forces 11 3.9 0.004 0.012 61.577 61.578 qs_energies 11 4.9 0.004 0.012 58.317 58.320 scf_env_do_scf 11 5.9 0.001 0.001 50.197 50.197 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.306 41.307 velocity_verlet 10 3.0 0.002 0.002 33.698 33.700 dbcsr_multiply_generic 2055 12.4 0.108 0.114 29.293 29.636 qs_scf_new_mos 99 7.5 0.001 0.001 25.973 26.089 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.972 26.088 ot_scf_mini 99 9.5 0.003 0.003 24.706 24.846 multiply_cannon 2055 13.4 0.213 0.225 22.782 24.074 multiply_cannon_loop 2055 14.4 0.812 0.842 21.521 22.738 ot_mini 99 10.5 0.001 0.001 14.124 14.266 rebuild_ks_matrix 110 8.3 0.000 0.000 12.596 12.753 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 12.596 12.752 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.063 11.203 multiply_cannon_multrec 16440 15.4 3.573 4.636 9.754 10.710 mp_waitall_1 139946 16.5 7.309 10.166 7.309 10.166 qs_ot_get_derivative 99 11.5 0.001 0.001 9.607 9.747 init_scf_loop 11 6.9 0.001 0.005 8.853 8.854 multiply_cannon_metrocomm3 16440 15.4 0.046 0.050 4.619 7.587 prepare_preconditioner 11 7.9 0.000 0.000 7.039 7.057 make_preconditioner 11 8.9 0.000 0.003 7.039 7.057 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.361 6.709 sum_up_and_integrate 110 10.3 0.060 0.061 6.668 6.683 integrate_v_rspace 110 11.3 0.003 0.004 6.608 6.624 dbcsr_mm_accdrv_process 34862 16.1 5.337 5.716 6.029 6.155 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.132 6.153 calculate_rho_elec 110 8.6 0.059 0.059 6.131 6.152 qs_ot_get_p 110 10.4 0.001 0.001 5.682 5.866 init_scf_run 11 5.9 0.000 0.001 5.618 5.619 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.618 5.618 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.024 5.506 apply_single 110 13.6 0.000 0.000 5.024 5.506 make_m2s 4110 13.4 0.050 0.052 4.294 4.686 make_images 4110 14.4 0.400 0.521 4.179 4.570 ot_diis_step 99 11.5 0.011 0.011 4.481 4.481 density_rs2pw 110 9.6 0.004 0.005 3.196 4.458 rs_pw_transfer 902 11.9 0.010 0.011 2.821 4.069 multiply_cannon_sync_h2d 16440 15.4 3.205 3.989 3.205 3.989 qs_ot_p2m_diag 48 11.0 0.042 0.046 3.977 3.985 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.252 3.861 pw_transfer 1331 11.6 0.066 0.072 3.723 3.732 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.615 3.626 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.591 3.593 grid_integrate_task_list 110 12.3 3.177 3.436 3.177 3.436 fft_wrap_pw1pw2_140 451 13.1 0.642 0.649 3.100 3.111 wfi_extrapolate 11 7.9 0.001 0.001 3.056 3.057 cp_fm_diag_elpa 48 13.0 0.001 0.001 3.029 3.039 cp_fm_diag_elpa_base 48 14.0 2.961 2.993 3.027 3.036 make_images_data 4110 15.4 0.045 0.049 2.428 2.937 hybrid_alltoall_any 4261 16.3 0.110 0.382 2.198 2.910 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.861 2.863 cp_fm_cholesky_invert 11 10.9 2.801 2.807 2.801 2.807 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.605 2.688 calculate_dm_sparse 110 9.5 0.001 0.001 2.567 2.594 mp_waitany 17072 13.8 1.252 2.565 1.252 2.565 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.499 2.564 multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.910 2.540 grid_collocate_task_list 110 9.6 2.118 2.515 2.118 2.515 calculate_first_density_matrix 1 7.0 0.001 0.003 2.465 2.468 fft3d_ps 1111 14.6 1.092 1.104 2.431 2.440 mp_irecv_dv 48980 15.7 0.837 2.406 0.837 2.406 mp_sum_l 6594 12.7 1.604 2.379 1.604 2.379 potential_pw2rs 110 12.3 0.011 0.011 2.362 2.373 mp_alltoall_d11v 2046 13.8 1.893 2.239 1.893 2.239 rs_pw_transfer_RS2PW_140 121 11.5 0.174 0.180 0.953 2.197 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 2.043 2.044 dbcsr_complete_redistribute 325 12.2 0.334 0.370 1.477 1.927 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.730 1.747 cp_fm_upper_to_full 70 14.2 1.376 1.744 1.376 1.744 cp_fm_cholesky_decompose 22 10.9 1.713 1.738 1.713 1.738 acc_transpose_blocks 16440 15.4 0.082 0.085 1.595 1.658 mp_allgather_i34 2055 14.4 0.563 1.655 0.563 1.655 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.489 1.501 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.467 copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.021 1.465 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.323 1.332 rs_gather_matrices 110 12.3 0.232 0.262 0.988 1.274 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.021000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.181818, yerr=8.277222 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 736.587776E+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 0.025 0.047 68.860 68.862 qs_mol_dyn_low 1 2.0 0.003 0.005 68.500 68.510 qs_forces 11 3.9 0.003 0.003 68.429 68.431 qs_energies 11 4.9 0.003 0.014 64.939 64.944 scf_env_do_scf 11 5.9 0.001 0.001 56.332 56.335 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.599 44.600 velocity_verlet 10 3.0 0.002 0.002 37.947 37.949 dbcsr_multiply_generic 2055 12.4 0.114 0.120 32.064 32.299 qs_scf_new_mos 99 7.5 0.001 0.001 29.237 29.332 qs_scf_loop_do_ot 99 8.5 0.001 0.004 29.237 29.331 ot_scf_mini 99 9.5 0.003 0.004 27.553 27.656 multiply_cannon 2055 13.4 0.240 0.259 24.849 25.819 multiply_cannon_loop 2055 14.4 1.406 1.465 23.274 23.903 ot_mini 99 10.5 0.001 0.001 16.181 16.302 multiply_cannon_multrec 24660 15.4 4.122 6.790 13.259 15.075 rebuild_ks_matrix 110 8.3 0.000 0.000 12.449 12.572 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 12.449 12.572 qs_ot_get_derivative 99 11.5 0.001 0.001 11.995 12.095 init_scf_loop 11 6.9 0.001 0.009 11.692 11.693 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.973 11.081 dbcsr_mm_accdrv_process 52304 16.0 7.663 9.440 8.979 10.492 prepare_preconditioner 11 7.9 0.000 0.001 9.903 9.920 make_preconditioner 11 8.9 0.000 0.001 9.902 9.919 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.133 9.603 mp_waitall_1 121746 16.5 5.209 7.646 5.209 7.646 sum_up_and_integrate 110 10.3 0.068 0.070 6.647 6.658 integrate_v_rspace 110 11.3 0.003 0.003 6.579 6.593 qs_ot_get_p 110 10.4 0.001 0.001 6.191 6.356 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.274 6.286 calculate_rho_elec 110 8.6 0.078 0.082 6.274 6.285 make_m2s 4110 13.4 0.059 0.062 5.523 6.002 make_images 4110 14.4 0.577 0.698 5.381 5.857 init_scf_run 11 5.9 0.000 0.001 5.720 5.720 scf_env_initial_rho_setup 11 6.9 0.002 0.002 5.720 5.720 cp_fm_upper_to_full 70 14.2 3.351 4.866 3.351 4.866 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.532 4.606 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.079 4.441 apply_single 110 13.6 0.000 0.000 4.079 4.441 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.237 4.251 ot_diis_step 99 11.5 0.011 0.011 4.147 4.147 multiply_cannon_metrocomm3 24660 15.4 0.039 0.040 2.094 4.087 pw_transfer 1331 11.6 0.066 0.075 3.851 3.882 dbcsr_complete_redistribute 325 12.2 0.421 0.470 2.691 3.838 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.745 3.779 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.661 3.661 density_rs2pw 110 9.6 0.004 0.004 3.139 3.660 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.405 3.462 grid_integrate_task_list 110 12.3 3.247 3.433 3.247 3.433 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.140 3.278 fft_wrap_pw1pw2_140 451 13.1 0.672 0.694 3.184 3.224 hybrid_alltoall_any 4261 16.3 0.123 0.459 2.342 3.213 make_images_data 4110 15.4 0.048 0.052 2.722 3.212 rs_pw_transfer 902 11.9 0.010 0.011 2.579 3.117 cp_fm_diag_elpa 48 13.0 0.004 0.004 3.098 3.107 cp_fm_diag_elpa_base 48 14.0 2.933 2.996 3.091 3.101 wfi_extrapolate 11 7.9 0.001 0.001 3.068 3.068 calculate_dm_sparse 110 9.5 0.001 0.001 2.987 3.014 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.761 2.876 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.863 2.864 mp_alltoall_i22 605 13.7 1.664 2.830 1.664 2.830 cp_fm_cholesky_invert 11 10.9 2.702 2.711 2.702 2.711 calculate_first_density_matrix 1 7.0 0.000 0.003 2.548 2.551 multiply_cannon_sync_h2d 24660 15.4 2.357 2.546 2.357 2.546 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.480 2.526 fft3d_ps 1111 14.6 1.087 1.119 2.501 2.517 acc_transpose_blocks 24660 15.4 0.113 0.115 2.412 2.512 grid_collocate_task_list 110 9.6 2.221 2.459 2.221 2.459 qs_energies_init_hamiltonians 11 5.9 0.006 0.012 2.362 2.364 potential_pw2rs 110 12.3 0.012 0.013 2.271 2.280 jit_kernel_multiply 8 15.9 0.967 2.094 0.967 2.094 mp_alltoall_d11v 2046 13.8 1.820 2.036 1.820 2.036 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.796 1.835 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.725 1.738 cp_fm_cholesky_decompose 22 10.9 1.684 1.720 1.684 1.720 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.003 1.611 1.710 mp_waitany 13376 13.8 1.138 1.657 1.138 1.657 mp_sum_l 6594 12.7 1.016 1.568 1.016 1.568 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 1.548 1.566 multiply_cannon_metrocomm1 24660 15.4 0.036 0.037 0.471 1.543 multiply_cannon_metrocomm4 20550 15.4 0.062 0.065 0.846 1.543 acc_transpose_blocks_sync 73980 16.4 1.391 1.481 1.391 1.481 mp_irecv_dv 62702 16.1 0.742 1.463 0.742 1.463 rs_pw_transfer_RS2PW_140 121 11.5 0.167 0.173 0.886 1.425 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.285 1.392 mp_allgather_i34 2055 14.4 0.653 1.391 0.653 1.391 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=68.862000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.636364, yerr=10.047820 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 872.914944E+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 0.014 0.030 58.827 58.828 qs_mol_dyn_low 1 2.0 0.003 0.004 58.557 58.566 qs_forces 11 3.9 0.003 0.003 58.488 58.490 qs_energies 11 4.9 0.001 0.001 54.715 54.721 scf_env_do_scf 11 5.9 0.000 0.001 46.244 46.244 scf_env_do_scf_inner_loop 99 6.5 0.005 0.016 37.970 37.972 velocity_verlet 10 3.0 0.002 0.002 33.070 33.073 dbcsr_multiply_generic 2055 12.4 0.105 0.110 24.041 24.217 qs_scf_new_mos 99 7.5 0.001 0.001 22.323 22.377 qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.322 22.376 ot_scf_mini 99 9.5 0.002 0.002 21.039 21.082 multiply_cannon 2055 13.4 0.239 0.258 18.012 19.443 multiply_cannon_loop 2055 14.4 0.610 0.629 16.681 16.953 rebuild_ks_matrix 110 8.3 0.000 0.000 12.321 12.364 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.320 12.363 ot_mini 99 10.5 0.001 0.001 11.362 11.398 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.928 10.965 multiply_cannon_multrec 8220 15.4 3.177 4.453 7.568 8.676 mp_waitall_1 103326 16.6 6.455 8.292 6.455 8.292 init_scf_loop 11 6.9 0.000 0.000 8.221 8.222 qs_ot_get_derivative 99 11.5 0.001 0.001 7.547 7.590 sum_up_and_integrate 110 10.3 0.079 0.080 6.814 6.827 integrate_v_rspace 110 11.3 0.003 0.003 6.735 6.747 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.614 6.627 calculate_rho_elec 110 8.6 0.114 0.115 6.613 6.626 prepare_preconditioner 11 7.9 0.000 0.000 6.484 6.490 make_preconditioner 11 8.9 0.000 0.000 6.484 6.490 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.050 6.128 qs_ot_get_p 110 10.4 0.001 0.001 5.585 5.642 init_scf_run 11 5.9 0.000 0.001 5.242 5.242 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.241 5.242 dbcsr_mm_accdrv_process 17442 15.9 3.117 4.139 4.251 5.176 make_m2s 4110 13.4 0.038 0.039 4.492 4.717 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.211 4.690 make_images 4110 14.4 0.649 0.714 4.362 4.589 pw_transfer 1331 11.6 0.066 0.073 4.208 4.225 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.100 4.121 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.052 4.057 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.821 3.872 apply_single 110 13.6 0.000 0.000 3.821 3.872 ot_diis_step 99 11.5 0.012 0.012 3.784 3.784 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.676 3.677 density_rs2pw 110 9.6 0.004 0.004 3.279 3.661 grid_integrate_task_list 110 12.3 3.349 3.572 3.349 3.572 fft_wrap_pw1pw2_140 451 13.1 0.837 0.848 3.503 3.537 cp_fm_cholesky_invert 11 10.9 3.213 3.219 3.213 3.219 cp_fm_diag_elpa 48 13.0 0.001 0.002 3.085 3.093 cp_fm_diag_elpa_base 48 14.0 3.025 3.050 3.082 3.090 wfi_extrapolate 11 7.9 0.001 0.001 2.874 2.875 rs_pw_transfer 902 11.9 0.010 0.010 2.436 2.827 make_images_data 4110 15.4 0.041 0.046 2.416 2.780 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 2.725 2.727 hybrid_alltoall_any 4261 16.3 0.201 0.858 2.339 2.707 fft3d_ps 1111 14.6 1.147 1.190 2.638 2.651 grid_collocate_task_list 110 9.6 2.310 2.566 2.310 2.566 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.557 2.558 calculate_dm_sparse 110 9.5 0.001 0.001 2.523 2.557 multiply_cannon_sync_h2d 8220 15.4 2.321 2.452 2.321 2.452 potential_pw2rs 110 12.3 0.015 0.015 2.289 2.294 calculate_first_density_matrix 1 7.0 0.000 0.000 2.262 2.263 mp_alltoall_d11v 2046 13.8 1.878 2.251 1.878 2.251 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.175 2.207 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.146 2.168 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.083 2.107 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.786 1.992 cp_fm_cholesky_decompose 22 10.9 1.806 1.819 1.806 1.819 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.726 1.733 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.546 1.672 mp_allgather_i34 2055 14.4 0.502 1.669 0.502 1.669 dbcsr_complete_redistribute 325 12.2 0.561 0.586 1.572 1.666 mp_waitany 9240 13.8 1.115 1.537 1.115 1.537 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.458 1.469 acc_transpose_blocks 8220 15.4 0.041 0.042 1.383 1.409 qs_create_task_list 11 7.9 0.007 0.009 1.250 1.355 rs_gather_matrices 110 12.3 0.324 0.367 1.003 1.349 generate_qs_task_list 11 8.9 0.388 0.457 1.243 1.346 mp_alltoall_z22v 1111 16.6 1.256 1.281 1.256 1.281 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.244 1.275 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.473 1.269 mp_irecv_dv 24056 15.7 0.446 1.230 0.446 1.230 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.165 0.814 1.225 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.828000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=814.636364, yerr=17.731701 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 1.366114E+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 0.018 0.038 92.539 92.540 qs_mol_dyn_low 1 2.0 0.003 0.004 92.204 92.213 qs_forces 11 3.9 0.003 0.004 92.129 92.130 qs_energies 11 4.9 0.001 0.001 87.762 87.764 scf_env_do_scf 11 5.9 0.000 0.001 77.350 77.351 velocity_verlet 10 3.0 0.002 0.002 59.128 59.134 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 47.776 47.779 dbcsr_multiply_generic 2055 12.4 0.119 0.124 30.703 30.835 init_scf_loop 11 6.9 0.000 0.000 29.491 29.498 qs_scf_new_mos 99 7.5 0.001 0.001 28.841 28.933 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.841 28.932 prepare_preconditioner 11 7.9 0.000 0.000 27.361 27.375 make_preconditioner 11 8.9 0.000 0.000 27.361 27.375 ot_scf_mini 99 9.5 0.002 0.002 26.988 27.066 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.544 26.813 multiply_cannon 2055 13.4 0.337 0.359 22.982 23.620 multiply_cannon_loop 2055 14.4 0.841 0.875 21.042 21.452 cp_fm_upper_to_full 70 14.2 12.767 18.279 12.767 18.279 ot_mini 99 10.5 0.001 0.001 14.947 15.026 rebuild_ks_matrix 110 8.3 0.000 0.000 14.647 14.734 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.647 14.734 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.223 13.301 dbcsr_complete_redistribute 325 12.2 1.012 1.037 7.505 10.776 qs_ot_get_derivative 99 11.5 0.001 0.001 10.060 10.139 multiply_cannon_multrec 8220 15.4 4.062 4.216 9.747 9.860 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.402 9.682 mp_waitall_1 84994 16.7 8.284 9.539 8.284 9.539 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.801 9.053 mp_alltoall_i22 605 13.7 5.429 8.757 5.429 8.757 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.043 8.075 calculate_rho_elec 110 8.6 0.225 0.226 8.043 8.074 sum_up_and_integrate 110 10.3 0.150 0.151 7.615 7.630 integrate_v_rspace 110 11.3 0.004 0.004 7.464 7.479 qs_ot_get_p 110 10.4 0.001 0.001 6.543 6.655 make_m2s 4110 13.4 0.043 0.043 5.724 6.298 make_images 4110 14.4 0.883 0.935 5.535 6.110 init_scf_run 11 5.9 0.000 0.001 6.051 6.051 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.050 6.050 cp_fm_cholesky_invert 11 10.9 6.028 6.034 6.028 6.034 dbcsr_mm_accdrv_process 11614 15.7 3.877 4.123 5.538 5.755 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.232 5.611 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.975 5.477 apply_single 110 13.6 0.000 0.000 4.975 5.477 pw_transfer 1331 11.6 0.076 0.076 5.379 5.383 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.261 5.266 ot_diis_step 99 11.5 0.016 0.016 4.862 4.862 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.756 4.763 fft_wrap_pw1pw2_140 451 13.1 1.343 1.346 4.535 4.544 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.210 4.211 density_rs2pw 110 9.6 0.004 0.004 3.998 4.041 hybrid_alltoall_any 4261 16.3 0.264 0.563 3.010 3.785 make_images_data 4110 15.4 0.045 0.047 3.055 3.783 grid_integrate_task_list 110 12.3 3.675 3.730 3.675 3.730 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 3.723 3.723 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.198 3.661 wfi_extrapolate 11 7.9 0.001 0.001 3.561 3.561 cp_fm_diag_elpa 48 13.0 0.002 0.002 3.550 3.550 cp_fm_diag_elpa_base 48 14.0 3.002 3.207 3.546 3.546 calculate_dm_sparse 110 9.5 0.001 0.001 3.241 3.269 fft3d_ps 1111 14.6 1.303 1.307 3.179 3.184 multiply_cannon_sync_h2d 8220 15.4 3.095 3.130 3.095 3.130 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.972 2.974 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.825 2.862 grid_collocate_task_list 110 9.6 2.666 2.680 2.666 2.680 potential_pw2rs 110 12.3 0.021 0.021 2.649 2.661 rs_pw_transfer 902 11.9 0.010 0.010 2.522 2.557 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.426 2.454 calculate_first_density_matrix 1 7.0 0.000 0.000 2.363 2.364 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.218 2.277 mp_alltoall_d11v 2046 13.8 2.190 2.270 2.190 2.270 cp_fm_cholesky_decompose 22 10.9 2.228 2.239 2.228 2.239 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.115 2.215 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.032 2.039 qs_create_task_list 11 7.9 0.001 0.001 1.916 1.963 generate_qs_task_list 11 8.9 0.756 0.808 1.915 1.962 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.885 1.935 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=92.540000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1240.363636, yerr=47.922803 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 626.348032E+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 3160712. 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 0.024 0.042 220.589 220.590 qs_mol_dyn_low 1 2.0 0.003 0.005 220.112 220.126 qs_forces 11 3.9 0.005 0.006 220.018 220.019 qs_energies 11 4.9 0.002 0.003 214.153 214.170 scf_env_do_scf 11 5.9 0.001 0.001 197.260 197.264 scf_env_do_scf_inner_loop 117 6.6 0.003 0.007 175.526 175.528 qs_scf_new_mos 117 7.6 0.001 0.001 133.030 133.288 qs_scf_loop_do_ot 117 8.6 0.001 0.001 133.029 133.287 velocity_verlet 10 3.0 0.001 0.002 130.542 130.543 dbcsr_multiply_generic 2507 12.6 0.181 0.184 127.909 128.329 ot_scf_mini 117 9.6 0.003 0.003 126.304 126.584 multiply_cannon 2507 13.6 0.238 0.247 102.457 103.785 multiply_cannon_loop 2507 14.6 2.441 2.485 100.105 101.598 ot_mini 117 10.6 0.001 0.001 68.593 68.934 qs_ot_get_derivative 117 11.6 0.001 0.001 43.570 43.870 multiply_cannon_multrec 60168 15.6 31.828 33.627 41.635 43.266 qs_ot_get_p 128 10.4 0.001 0.001 35.425 35.712 rebuild_ks_matrix 128 8.3 0.001 0.001 35.018 35.313 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 35.018 35.313 mp_waitall_1 267128 16.5 30.425 32.912 30.425 32.912 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.415 31.684 qs_ot_p2m_diag 83 11.4 0.079 0.091 28.328 28.374 multiply_cannon_sync_h2d 60168 15.6 26.228 27.875 26.228 27.875 cp_dbcsr_syevd 83 12.4 0.005 0.005 25.594 25.596 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.538 25.218 apply_single 128 13.6 0.001 0.001 24.537 25.218 ot_diis_step 117 11.6 0.008 0.008 24.744 24.746 cp_fm_diag_elpa 83 13.4 0.001 0.001 22.131 22.161 cp_fm_diag_elpa_base 83 14.4 22.036 22.090 22.124 22.152 init_scf_loop 11 6.9 0.000 0.001 21.647 21.648 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 21.401 21.623 multiply_cannon_metrocomm3 60168 15.6 0.118 0.123 16.586 18.516 prepare_preconditioner 11 7.9 0.000 0.000 16.887 16.929 make_preconditioner 11 8.9 0.000 0.000 16.887 16.929 make_full_inverse_cholesky 11 9.9 0.000 0.000 16.103 16.295 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.206 15.314 calculate_rho_elec 128 8.7 0.046 0.065 15.205 15.313 sum_up_and_integrate 128 10.3 0.089 0.107 15.231 15.248 integrate_v_rspace 128 11.3 0.004 0.004 15.142 15.161 make_m2s 5014 13.6 0.104 0.110 14.616 14.943 make_images 5014 14.6 0.401 0.420 14.434 14.769 init_scf_run 11 5.9 0.000 0.001 12.634 12.634 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.634 12.634 density_rs2pw 128 9.7 0.006 0.007 8.349 11.821 mp_sum_l 7950 12.9 9.581 11.130 9.581 11.130 rs_pw_transfer 1046 11.9 0.016 0.019 7.030 10.473 dbcsr_mm_accdrv_process 124484 16.2 4.756 4.873 9.368 9.880 cp_fm_cholesky_invert 11 10.9 9.578 9.589 9.578 9.589 wfi_extrapolate 11 7.9 0.001 0.001 9.368 9.368 pw_transfer 1547 11.6 0.075 0.096 8.702 8.966 multiply_cannon_metrocomm1 60168 15.6 0.096 0.101 6.450 8.831 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 8.498 8.761 calculate_dm_sparse 128 9.5 0.001 0.001 8.549 8.644 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.326 8.496 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.076 8.148 make_images_data 5014 15.6 0.069 0.073 7.127 8.079 grid_integrate_task_list 128 12.3 6.990 7.510 6.990 7.510 hybrid_alltoall_any 5200 16.5 0.296 2.296 6.230 7.466 fft_wrap_pw1pw2_140 523 13.2 1.258 1.312 7.020 7.263 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.728 6.739 fft3d_ps 1291 14.7 2.148 2.794 6.281 6.701 mp_alltoall_d11v 2415 14.1 4.767 6.430 4.767 6.430 mp_waitany 16020 13.9 2.775 6.201 2.775 6.201 grid_collocate_task_list 128 9.7 4.670 5.940 4.670 5.940 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.791 5.875 rs_pw_transfer_RS2PW_140 139 11.5 0.278 0.291 2.171 5.660 potential_pw2rs 128 12.3 0.009 0.010 5.450 5.518 cp_fm_cholesky_decompose 22 10.9 5.087 5.102 5.087 5.102 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=220.590000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.272727, yerr=4.863424 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 842.113024E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58199. MP_Allreduce 11086 960. MP_Sync 86 MP_Alltoall 1955 4985351. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.115 198.533 198.537 qs_mol_dyn_low 1 2.0 0.003 0.004 197.999 198.013 qs_forces 11 3.9 0.005 0.005 197.909 197.910 qs_energies 11 4.9 0.004 0.016 190.905 190.917 scf_env_do_scf 11 5.9 0.001 0.007 174.018 174.030 scf_env_do_scf_inner_loop 116 6.6 0.005 0.016 139.628 139.631 velocity_verlet 10 3.0 0.001 0.002 123.983 123.985 dbcsr_multiply_generic 2485 12.5 0.189 0.200 98.013 99.385 qs_scf_new_mos 116 7.6 0.001 0.001 98.753 99.372 qs_scf_loop_do_ot 116 8.6 0.001 0.002 98.752 99.371 ot_scf_mini 116 9.6 0.004 0.006 93.949 94.552 multiply_cannon 2485 13.5 0.500 0.559 77.016 81.919 multiply_cannon_loop 2485 14.5 1.552 1.623 73.512 76.749 ot_mini 116 10.6 0.001 0.001 51.089 51.704 mp_waitall_1 212858 16.6 25.117 39.846 25.117 39.846 multiply_cannon_multrec 29820 15.5 20.576 25.134 31.066 35.931 rebuild_ks_matrix 127 8.3 0.001 0.001 33.539 34.313 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.028 33.538 34.313 init_scf_loop 11 6.9 0.004 0.017 34.280 34.283 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.089 30.797 prepare_preconditioner 11 7.9 0.000 0.000 29.742 29.813 make_preconditioner 11 8.9 0.000 0.002 29.742 29.813 qs_ot_get_derivative 116 11.6 0.001 0.002 28.992 29.596 multiply_cannon_metrocomm3 29820 15.5 0.097 0.103 16.162 29.374 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.373 28.923 qs_ot_get_p 127 10.4 0.001 0.004 24.927 25.616 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.181 23.363 apply_single 127 13.6 0.001 0.001 22.180 23.363 ot_diis_step 116 11.6 0.014 0.015 21.916 21.917 multiply_cannon_sync_h2d 29820 15.5 17.629 20.163 17.629 20.163 qs_ot_p2m_diag 82 11.4 0.186 0.214 19.705 19.750 cp_dbcsr_syevd 82 12.4 0.005 0.006 18.425 18.426 cp_fm_cholesky_invert 11 10.9 17.323 17.336 17.323 17.336 make_m2s 4970 13.5 0.087 0.093 14.668 16.253 make_images 4970 14.5 1.173 1.380 14.462 16.048 sum_up_and_integrate 127 10.3 0.115 0.131 15.192 15.222 integrate_v_rspace 127 11.3 0.004 0.004 15.076 15.110 cp_fm_diag_elpa 82 13.4 0.001 0.002 15.027 15.063 cp_fm_diag_elpa_base 82 14.4 14.756 14.843 15.019 15.050 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.908 14.948 calculate_rho_elec 127 8.7 0.087 0.104 14.907 14.947 init_scf_run 11 5.9 0.000 0.001 11.908 11.910 scf_env_initial_rho_setup 11 6.9 0.002 0.011 11.908 11.910 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.472 11.874 multiply_cannon_metrocomm4 27335 15.5 0.107 0.121 3.868 11.033 mp_irecv_dv 68888 16.3 3.662 10.624 3.662 10.624 dbcsr_mm_accdrv_process 61726 16.2 5.310 6.169 9.957 10.512 make_images_data 4970 15.5 0.068 0.078 8.629 10.457 density_rs2pw 127 9.7 0.006 0.007 8.133 10.403 hybrid_alltoall_any 5155 16.4 0.349 1.512 7.362 9.849 pw_transfer 1535 11.6 0.086 0.095 9.332 9.400 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 9.108 9.178 rs_pw_transfer 1038 11.9 0.014 0.017 6.444 8.741 wfi_extrapolate 11 7.9 0.001 0.001 8.734 8.734 fft_wrap_pw1pw2_140 519 13.2 1.327 1.346 7.854 7.929 grid_integrate_task_list 127 12.3 7.109 7.547 7.109 7.547 cp_fm_cholesky_decompose 22 10.9 7.396 7.477 7.396 7.477 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.563 7.436 mp_sum_l 7884 12.9 4.613 6.853 4.613 6.853 calculate_dm_sparse 127 9.5 0.001 0.001 6.477 6.608 fft3d_ps 1281 14.7 2.791 2.955 6.434 6.487 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.190 6.199 grid_collocate_task_list 127 9.7 4.750 5.918 4.750 5.918 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.451 5.538 mp_alltoall_d11v 2401 14.1 4.638 5.490 4.638 5.490 potential_pw2rs 127 12.3 0.015 0.017 5.413 5.435 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.223 5.429 mp_allgather_i34 2485 14.5 2.036 5.283 2.036 5.283 mp_waitany 11660 13.9 2.574 4.935 2.574 4.935 rs_pw_transfer_RS2PW_140 138 11.5 0.348 0.374 2.134 4.400 dbcsr_complete_redistribute 393 12.7 0.774 0.856 3.504 4.372 mp_sum_d 4452 12.1 2.772 4.175 2.772 4.175 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=198.537000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.000000, yerr=3.516196 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/17/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 1992001093632 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 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 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 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 955.715584E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+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 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937890532432 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57629. MP_Allreduce 11184 996. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.034 194.287 194.289 qs_mol_dyn_low 1 2.0 0.003 0.004 193.798 193.813 qs_forces 11 3.9 0.004 0.005 193.688 193.691 qs_energies 11 4.9 0.002 0.007 186.771 186.781 scf_env_do_scf 11 5.9 0.001 0.001 170.451 170.452 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 132.270 132.271 velocity_verlet 10 3.0 0.001 0.002 123.906 123.909 qs_scf_new_mos 118 7.6 0.001 0.001 91.273 91.576 qs_scf_loop_do_ot 118 8.6 0.001 0.002 91.272 91.575 ot_scf_mini 118 9.6 0.004 0.005 86.918 87.289 dbcsr_multiply_generic 2529 12.6 0.184 0.191 85.579 86.869 multiply_cannon 2529 13.6 0.508 0.528 64.106 68.464 multiply_cannon_loop 2529 14.6 1.139 1.201 60.586 63.701 ot_mini 118 10.6 0.001 0.001 45.161 45.543 init_scf_loop 11 6.9 0.001 0.007 38.055 38.056 mp_waitall_1 172006 16.6 27.078 37.616 27.078 37.616 prepare_preconditioner 11 7.9 0.000 0.000 33.828 33.876 make_preconditioner 11 8.9 0.000 0.002 33.828 33.876 rebuild_ks_matrix 129 8.3 0.001 0.001 32.523 32.963 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.021 32.523 32.962 make_full_inverse_cholesky 11 9.9 0.000 0.000 31.343 32.799 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.268 29.680 multiply_cannon_metrocomm3 20232 15.6 0.063 0.068 16.729 27.169 qs_ot_get_p 129 10.4 0.001 0.001 26.469 26.900 multiply_cannon_multrec 20232 15.6 12.925 16.290 22.306 25.667 qs_ot_get_derivative 118 11.6 0.002 0.002 24.853 25.217 qs_ot_p2m_diag 84 11.4 0.268 0.275 21.668 21.689 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.272 21.413 apply_single 129 13.6 0.001 0.001 20.272 21.413 cp_dbcsr_syevd 84 12.4 0.005 0.006 20.471 20.474 ot_diis_step 118 11.6 0.018 0.020 20.173 20.173 make_m2s 5058 13.6 0.079 0.082 15.766 16.999 make_images 5058 14.6 1.167 1.265 15.534 16.770 cp_fm_diag_elpa 84 13.4 0.001 0.001 16.674 16.695 cp_fm_diag_elpa_base 84 14.4 16.211 16.424 16.667 16.688 cp_fm_cholesky_invert 11 10.9 16.286 16.296 16.286 16.296 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.761 15.819 calculate_rho_elec 129 8.7 0.131 0.146 15.761 15.819 sum_up_and_integrate 129 10.3 0.134 0.145 15.659 15.686 integrate_v_rspace 129 11.3 0.004 0.004 15.525 15.554 multiply_cannon_sync_h2d 20232 15.6 13.485 15.484 13.485 15.484 make_images_data 5058 15.6 0.064 0.073 9.383 11.175 init_scf_run 11 5.9 0.000 0.001 11.116 11.117 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.116 11.116 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.981 10.251 density_rs2pw 129 9.7 0.006 0.007 8.193 10.234 hybrid_alltoall_any 5245 16.5 0.457 2.072 8.180 10.196 pw_transfer 1559 11.6 0.087 0.103 9.804 9.930 multiply_cannon_metrocomm4 17703 15.6 0.066 0.075 3.600 9.760 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.577 9.707 mp_irecv_dv 50659 16.2 3.472 9.487 3.472 9.487 dbcsr_mm_accdrv_process 41846 16.2 5.649 5.973 8.861 8.998 fft_wrap_pw1pw2_140 527 13.2 1.430 1.465 8.252 8.391 cp_fm_cholesky_decompose 22 10.9 8.202 8.231 8.202 8.231 rs_pw_transfer 1054 12.0 0.014 0.014 6.168 8.214 wfi_extrapolate 11 7.9 0.001 0.001 7.971 7.971 grid_integrate_task_list 129 12.3 7.347 7.767 7.347 7.767 cp_fm_upper_to_full 106 14.8 5.833 7.423 5.833 7.423 dbcsr_complete_redistribute 397 12.7 1.177 1.235 5.120 6.950 fft3d_ps 1301 14.7 2.769 3.004 6.666 6.769 calculate_dm_sparse 129 9.5 0.001 0.001 5.986 6.114 mp_alltoall_d11v 2429 14.1 5.249 5.921 5.249 5.921 grid_collocate_task_list 129 9.7 5.021 5.873 5.021 5.873 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.721 5.732 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.966 5.614 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.747 5.580 mp_sum_l 8016 12.9 3.869 5.504 3.869 5.504 potential_pw2rs 129 12.3 0.020 0.022 5.457 5.484 mp_allgather_i34 2529 14.6 2.005 5.409 2.005 5.409 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.701 4.844 mp_waitany 11836 13.9 2.530 4.672 2.530 4.672 transfer_fm_to_dbcsr 11 9.9 0.017 0.021 2.466 4.282 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.237 4.279 mp_alltoall_i22 720 14.1 2.066 4.060 2.066 4.060 rs_pw_transfer_RS2PW_140 140 11.5 0.332 0.350 1.998 4.054 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=194.289000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=905.272727, yerr=11.394504 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1919850381312 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.792282E+12 0.0% 0.0% 100.0% flops max/rank 4.320140E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705435008 0.0% 0.0% 100.0% number of processed stacks 5925504 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.504202E+12 ------------------------------------------------------------------------------- # multiplications 2483 max memory usage/rank 1.128309E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1132248 MPI messages size (bytes): total size 2.008007E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.773470E+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 315456 35637952512 131072 < size <= 4194304 709080 778862329856 4194304 < size <= 16777216 69840 660837747920 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3956 58868. MP_Allreduce 10967 1086. MP_Sync 87 MP_Alltoall 1700 12496357. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.040 195.855 195.857 qs_mol_dyn_low 1 2.0 0.003 0.005 195.409 195.426 qs_forces 11 3.9 0.004 0.004 195.294 195.302 qs_energies 11 4.9 0.003 0.008 188.003 188.011 scf_env_do_scf 11 5.9 0.001 0.001 170.870 170.878 velocity_verlet 10 3.0 0.002 0.002 128.306 128.309 scf_env_do_scf_inner_loop 116 6.6 0.006 0.011 123.339 123.340 qs_scf_new_mos 116 7.6 0.001 0.001 84.822 85.173 qs_scf_loop_do_ot 116 8.6 0.001 0.001 84.821 85.172 dbcsr_multiply_generic 2483 12.5 0.186 0.193 81.342 82.041 ot_scf_mini 116 9.6 0.003 0.005 80.129 80.506 multiply_cannon 2483 13.5 0.545 0.584 55.806 58.769 multiply_cannon_loop 2483 14.5 1.821 1.932 51.897 53.585 init_scf_loop 11 6.9 0.001 0.004 47.405 47.406 ot_mini 116 10.6 0.001 0.001 43.588 43.965 prepare_preconditioner 11 7.9 0.000 0.000 43.209 43.235 make_preconditioner 11 8.9 0.000 0.003 43.209 43.235 make_full_inverse_cholesky 11 9.9 0.013 0.022 36.915 41.785 multiply_cannon_multrec 29796 15.5 13.386 18.826 26.196 31.316 rebuild_ks_matrix 127 8.3 0.001 0.001 30.281 30.551 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 30.280 30.550 mp_waitall_1 146480 16.7 17.880 27.703 17.880 27.703 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.257 27.505 qs_ot_get_derivative 116 11.6 0.002 0.002 23.970 24.345 qs_ot_get_p 127 10.4 0.001 0.001 22.571 23.013 make_m2s 4966 13.5 0.094 0.099 20.997 22.025 make_images 4966 14.5 1.955 2.289 20.692 21.720 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 19.062 19.648 apply_single 127 13.6 0.001 0.001 19.062 19.647 ot_diis_step 116 11.6 0.017 0.018 19.496 19.498 qs_ot_p2m_diag 83 11.4 0.342 0.389 18.164 18.216 cp_fm_cholesky_invert 11 10.9 16.800 16.809 16.800 16.809 cp_dbcsr_syevd 83 12.4 0.005 0.006 16.708 16.709 cp_fm_upper_to_full 105 14.8 11.421 16.692 11.421 16.692 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.353 15.379 calculate_rho_elec 127 8.7 0.172 0.188 15.352 15.379 sum_up_and_integrate 127 10.3 0.139 0.150 14.959 14.983 integrate_v_rspace 127 11.3 0.004 0.004 14.819 14.848 multiply_cannon_metrocomm3 29796 15.5 0.050 0.053 6.518 14.748 cp_fm_diag_elpa 83 13.4 0.002 0.002 13.400 13.412 cp_fm_diag_elpa_base 83 14.4 12.402 12.721 13.391 13.402 make_images_data 4966 15.5 0.065 0.070 11.342 13.119 dbcsr_mm_accdrv_process 61724 16.2 8.270 9.186 12.376 12.877 dbcsr_complete_redistribute 395 12.7 1.514 1.629 9.053 12.706 hybrid_alltoall_any 5152 16.4 0.523 2.220 10.080 12.191 multiply_cannon_sync_h2d 29796 15.5 10.353 11.687 10.353 11.687 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.586 11.239 init_scf_run 11 5.9 0.000 0.001 11.116 11.118 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.116 11.118 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.198 10.493 transfer_fm_to_dbcsr 11 9.9 0.002 0.007 6.271 9.857 pw_transfer 1535 11.6 0.086 0.101 9.357 9.442 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.132 9.222 mp_alltoall_i22 714 14.1 5.489 9.150 5.489 9.150 density_rs2pw 127 9.7 0.006 0.006 7.248 8.473 fft_wrap_pw1pw2_140 519 13.2 1.553 1.581 8.058 8.162 cp_fm_cholesky_decompose 22 10.9 7.970 8.086 7.970 8.086 wfi_extrapolate 11 7.9 0.001 0.001 7.942 7.942 grid_integrate_task_list 127 12.3 7.475 7.901 7.475 7.901 multiply_cannon_metrocomm4 24830 15.5 0.083 0.093 2.846 7.494 mp_irecv_dv 75419 16.2 2.692 7.219 2.692 7.219 mp_alltoall_d11v 2407 14.1 5.650 6.488 5.650 6.488 calculate_dm_sparse 127 9.5 0.001 0.001 6.388 6.474 rs_pw_transfer 1038 11.9 0.013 0.014 5.002 6.260 fft3d_ps 1281 14.7 2.822 2.892 6.070 6.119 grid_collocate_task_list 127 9.7 5.118 5.811 5.118 5.811 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.632 5.669 potential_pw2rs 127 12.3 0.023 0.024 4.760 4.777 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.480 4.572 qs_ot_get_derivative_taylor 39 13.0 0.001 0.001 4.440 4.528 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 4.521 4.522 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.347 4.398 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=195.857000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1067.181818, yerr=10.240900 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.564742E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108580288 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 58130. MP_Allreduce 11095 1166. MP_Sync 86 MP_Alltoall 1700 18828153. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 177.013 177.015 qs_mol_dyn_low 1 2.0 0.003 0.004 176.609 176.624 qs_forces 11 3.9 0.004 0.005 176.500 176.507 qs_energies 11 4.9 0.002 0.002 168.849 168.855 scf_env_do_scf 11 5.9 0.001 0.001 151.184 151.191 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 114.822 114.823 velocity_verlet 10 3.0 0.002 0.002 114.766 114.770 qs_scf_new_mos 116 7.6 0.001 0.001 75.660 75.786 qs_scf_loop_do_ot 116 8.6 0.001 0.001 75.660 75.785 dbcsr_multiply_generic 2485 12.5 0.179 0.191 73.137 73.519 ot_scf_mini 116 9.6 0.003 0.004 71.243 71.335 multiply_cannon 2485 13.5 0.553 0.573 53.734 57.137 multiply_cannon_loop 2485 14.5 0.801 0.823 50.664 51.515 ot_mini 116 10.6 0.001 0.001 38.286 38.391 init_scf_loop 11 6.9 0.000 0.000 36.210 36.211 prepare_preconditioner 11 7.9 0.000 0.000 32.285 32.310 make_preconditioner 11 8.9 0.000 0.000 32.285 32.310 mp_waitall_1 124680 16.7 25.759 31.951 25.759 31.951 make_full_inverse_cholesky 11 9.9 0.015 0.028 30.220 30.482 rebuild_ks_matrix 127 8.3 0.001 0.001 30.223 30.327 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 30.222 30.327 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.406 27.498 multiply_cannon_multrec 9940 15.5 10.255 14.570 17.891 22.630 qs_ot_get_derivative 116 11.6 0.002 0.002 21.134 21.229 multiply_cannon_metrocomm3 9940 15.5 0.026 0.027 13.010 20.282 qs_ot_get_p 127 10.4 0.001 0.001 20.124 20.262 cp_fm_cholesky_invert 11 10.9 18.568 18.574 18.568 18.574 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.252 17.405 apply_single 127 13.6 0.001 0.001 17.251 17.405 ot_diis_step 116 11.6 0.020 0.020 17.078 17.078 make_m2s 4970 13.5 0.064 0.069 15.402 16.269 qs_ot_p2m_diag 82 11.4 0.489 0.495 16.074 16.087 make_images 4970 14.5 2.159 2.574 15.102 15.968 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.714 15.749 calculate_rho_elec 127 8.7 0.254 0.265 15.713 15.749 sum_up_and_integrate 127 10.3 0.178 0.189 15.158 15.209 integrate_v_rspace 127 11.3 0.004 0.004 14.979 15.041 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.889 14.891 cp_fm_diag_elpa 82 13.4 0.002 0.002 11.857 11.870 cp_fm_diag_elpa_base 82 14.4 11.604 11.688 11.848 11.860 multiply_cannon_sync_h2d 9940 15.5 10.603 11.280 10.603 11.280 init_scf_run 11 5.9 0.000 0.001 10.795 10.795 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.795 10.795 make_images_data 4970 15.5 0.055 0.064 8.884 10.203 hybrid_alltoall_any 5155 16.4 0.837 3.750 8.671 10.053 pw_transfer 1535 11.6 0.085 0.095 9.747 9.776 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.525 9.554 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.410 8.472 fft_wrap_pw1pw2_140 519 13.2 1.907 1.940 8.376 8.409 grid_integrate_task_list 127 12.3 7.674 8.227 7.674 8.227 cp_fm_cholesky_decompose 22 10.9 8.038 8.175 8.038 8.175 density_rs2pw 127 9.7 0.006 0.006 7.100 7.998 dbcsr_mm_accdrv_process 20590 16.1 3.386 4.528 7.292 7.965 multiply_cannon_metrocomm1 9940 15.5 0.030 0.031 4.540 7.798 wfi_extrapolate 11 7.9 0.001 0.001 7.654 7.654 mp_alltoall_d11v 2401 14.1 5.252 6.598 5.252 6.598 calculate_dm_sparse 127 9.5 0.001 0.001 6.167 6.243 grid_collocate_task_list 127 9.7 5.427 6.132 5.427 6.132 fft3d_ps 1281 14.7 2.741 2.823 6.014 6.049 dbcsr_complete_redistribute 393 12.7 2.114 2.195 5.309 5.694 multiply_cannon_metrocomm4 7455 15.5 0.026 0.028 1.832 5.550 mp_irecv_dv 28618 15.9 1.793 5.463 1.793 5.463 qs_energies_init_hamiltonians 11 5.9 0.003 0.006 5.329 5.330 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.264 5.304 rs_pw_transfer 1038 11.9 0.012 0.013 4.352 5.284 mp_allgather_i34 2485 14.5 1.272 4.914 1.272 4.914 potential_pw2rs 127 12.3 0.026 0.026 4.612 4.628 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.125 4.180 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.590 3.879 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.687 3.764 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.710 3.722 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.381 3.712 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.652 3.694 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.579 3.670 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=177.015000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1486.818182, yerr=19.548626 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410020794368 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 1957875093504 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963540389888 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714619674624 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444697722880 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019185291264 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019185291264 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624869085184 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.815908E+12 0.0% 0.0% 100.0% flops max/rank 11.608822E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705793568 0.0% 0.0% 100.0% number of processed stacks 1951120 0.0% 0.0% 100.0% average stack size 0.0 0.0 3436.9 marketing flops 143.527070E+12 ------------------------------------------------------------------------------- # multiplications 2494 max memory usage/rank 3.174760E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99760 MPI messages size (bytes): total size 1.127724E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.304370E+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 45128 35047604224 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108641296 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3956 59799. MP_Allreduce 10967 1506. MP_Sync 87 MP_Alltoall 1700 36954490. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.082 306.847 306.866 qs_mol_dyn_low 1 2.0 0.003 0.004 306.255 306.281 qs_forces 11 3.9 0.004 0.004 305.835 305.837 qs_energies 11 4.9 0.002 0.002 296.246 296.252 scf_env_do_scf 11 5.9 0.001 0.001 273.100 273.107 velocity_verlet 10 3.0 0.002 0.002 219.115 219.163 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 146.419 146.423 init_scf_loop 11 6.9 0.000 0.000 126.401 126.405 prepare_preconditioner 11 7.9 0.000 0.000 121.213 121.241 make_preconditioner 11 8.9 0.000 0.000 121.213 121.241 make_full_inverse_cholesky 11 9.9 0.038 0.039 97.133 118.322 qs_scf_new_mos 116 7.6 0.001 0.001 95.996 96.136 qs_scf_loop_do_ot 116 8.6 0.001 0.001 95.995 96.135 ot_scf_mini 116 9.6 0.004 0.004 91.022 91.115 dbcsr_multiply_generic 2494 12.5 0.211 0.223 85.094 85.791 cp_fm_upper_to_full 105 14.8 52.789 75.783 52.789 75.783 multiply_cannon 2494 13.5 0.679 0.719 60.519 61.321 multiply_cannon_loop 2494 14.5 1.067 1.098 56.197 58.059 ot_mini 116 10.6 0.001 0.001 46.345 46.466 dbcsr_complete_redistribute 395 12.7 3.998 4.043 30.156 43.208 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.568 39.564 rebuild_ks_matrix 127 8.3 0.001 0.001 38.048 38.158 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 38.047 38.157 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.037 36.811 mp_waitall_1 103128 16.8 30.369 35.583 30.369 35.583 qs_ks_update_qs_env 127 7.6 0.001 0.001 34.883 34.978 mp_alltoall_i22 714 14.1 21.810 34.915 21.810 34.915 cp_fm_cholesky_invert 11 10.9 34.663 34.671 34.663 34.671 qs_ot_get_p 127 10.4 0.001 0.001 29.174 29.325 qs_ot_get_derivative 116 11.6 0.002 0.002 25.872 25.956 qs_ot_p2m_diag 83 11.4 0.880 0.886 24.680 24.717 cp_dbcsr_syevd 83 12.4 0.006 0.006 22.815 22.817 multiply_cannon_metrocomm3 9976 15.5 0.025 0.027 20.288 22.193 make_m2s 4988 13.5 0.075 0.078 19.523 21.177 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.832 20.845 calculate_rho_elec 127 8.7 0.477 0.478 20.831 20.844 make_images 4988 14.5 3.051 3.231 19.047 20.703 ot_diis_step 116 11.6 0.023 0.027 20.418 20.419 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.655 19.927 apply_single 127 13.6 0.001 0.001 19.654 19.926 sum_up_and_integrate 127 10.3 0.318 0.320 19.697 19.778 integrate_v_rspace 127 11.3 0.004 0.004 19.378 19.461 cp_fm_diag_elpa 83 13.4 0.001 0.001 19.379 19.380 cp_fm_diag_elpa_base 83 14.4 14.970 16.582 19.372 19.373 multiply_cannon_multrec 9976 15.5 10.252 12.128 17.989 18.058 multiply_cannon_sync_h2d 9976 15.5 14.156 14.185 14.156 14.185 hybrid_alltoall_any 5174 16.4 1.301 3.025 11.310 13.704 make_images_data 4988 15.5 0.063 0.068 11.168 13.563 init_scf_run 11 5.9 0.000 0.001 12.771 12.772 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.770 12.771 pw_transfer 1535 11.6 0.093 0.094 11.940 11.951 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.706 11.718 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.498 10.562 fft_wrap_pw1pw2_140 519 13.2 3.089 3.150 10.347 10.364 mp_alltoall_d11v 2407 14.1 8.340 9.732 8.340 9.732 wfi_extrapolate 11 7.9 0.001 0.001 9.548 9.548 cp_fm_cholesky_decompose 22 10.9 9.499 9.517 9.499 9.517 dbcsr_mm_accdrv_process 20626 16.0 4.279 6.106 7.488 9.350 grid_integrate_task_list 127 12.3 8.538 8.669 8.538 8.669 density_rs2pw 127 9.7 0.005 0.005 8.313 8.447 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 8.209 8.209 calculate_dm_sparse 127 9.5 0.001 0.001 6.852 6.915 fft3d_ps 1281 14.7 2.832 2.845 6.779 6.833 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.546 6.591 grid_collocate_task_list 127 9.7 6.394 6.434 6.394 6.434 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.305 6.403 rs_scatter_matrices 138 9.7 3.859 4.792 6.123 6.342 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=306.866000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2892.181818, yerr=158.945284 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 1.259618E+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 27064036. 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 0.029 0.047 85.818 85.820 qs_energies 1 2.0 0.000 0.000 85.235 85.240 ls_scf 1 3.0 0.000 0.000 84.322 84.328 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.770 72.948 multiply_cannon 111 7.7 0.017 0.020 55.883 56.821 multiply_cannon_loop 111 8.7 0.225 0.241 52.489 53.597 ls_scf_main 1 4.0 0.000 0.000 52.597 52.597 density_matrix_trs4 2 5.0 0.002 0.003 46.966 47.045 ls_scf_init_scf 1 4.0 0.000 0.000 28.641 28.643 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.469 27.530 mp_waitall_1 11031 10.9 22.628 26.230 22.628 26.230 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.137 25.151 multiply_cannon_multrec 2664 9.7 8.154 8.900 15.601 17.444 multiply_cannon_sync_h2d 2664 9.7 13.509 15.520 13.509 15.520 make_m2s 222 7.7 0.009 0.011 13.289 13.752 make_images 222 8.7 0.099 0.110 13.267 13.731 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.717 12.824 make_images_data 222 9.7 0.004 0.005 7.820 8.339 dbcsr_mm_accdrv_process 4760 10.4 0.594 0.735 7.064 8.116 hybrid_alltoall_any 227 10.6 0.216 1.836 6.764 8.107 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.415 7.969 dbcsr_mm_accdrv_process_sort 4760 11.4 6.268 7.217 6.268 7.217 calculate_norms 4752 9.8 5.520 6.220 5.520 6.220 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.037 5.201 mp_sum_l 887 5.1 3.092 4.345 3.092 4.345 make_images_sizes 222 9.7 0.000 0.000 0.728 3.851 mp_alltoall_i44 222 10.7 0.728 3.851 0.728 3.851 arnoldi_extremal 4 6.8 0.000 0.000 3.424 3.446 arnoldi_normal_ev 4 7.8 0.001 0.003 3.424 3.445 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.064 3.439 mp_irecv_dv 6231 10.9 2.049 3.415 2.049 3.415 build_subspace 16 8.4 0.009 0.012 3.327 3.330 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.264 3.262 ls_scf_post 1 4.0 0.000 0.000 3.084 3.089 ls_scf_store_result 1 5.0 0.000 0.000 2.909 2.942 dbcsr_special_finalize 555 9.7 0.005 0.006 2.390 2.800 dbcsr_merge_single_wm 555 10.7 0.462 0.601 2.381 2.790 make_images_pack 222 9.7 2.203 2.664 2.205 2.666 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.371 2.651 dbcsr_sort_data 658 11.4 2.178 2.518 2.178 2.518 dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.502 2.066 2.504 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.386 2.485 buffer_matrices_ensure_size 222 8.7 1.760 2.187 1.760 2.187 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.808 1.809 rebuild_ks_matrix 3 7.3 0.000 0.000 1.798 1.800 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.010 1.798 1.800 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.820000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1130.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 2.172244E+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 0.027 0.043 90.030 90.032 qs_energies 1 2.0 0.000 0.000 89.584 89.589 ls_scf 1 3.0 0.000 0.000 88.255 88.261 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.346 74.670 multiply_cannon 111 7.7 0.027 0.041 52.662 57.133 ls_scf_main 1 4.0 0.000 0.000 54.553 54.560 multiply_cannon_loop 111 8.7 0.135 0.146 49.827 53.352 density_matrix_trs4 2 5.0 0.002 0.003 48.862 49.076 ls_scf_init_scf 1 4.0 0.000 0.000 30.031 30.032 mp_waitall_1 9105 10.9 20.659 29.904 20.659 29.904 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.800 28.886 multiply_cannon_multrec 1332 9.7 13.259 16.168 22.588 26.604 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.428 26.441 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.348 20.293 make_m2s 222 7.7 0.006 0.008 15.125 15.620 make_images 222 8.7 1.373 1.694 15.094 15.590 dbcsr_mm_accdrv_process 4041 10.4 0.313 0.531 8.921 10.464 dbcsr_mm_accdrv_process_sort 4041 11.4 8.436 9.933 8.436 9.933 make_images_data 222 9.7 0.004 0.005 8.788 9.608 hybrid_alltoall_any 227 10.6 0.542 2.551 8.099 9.530 mp_sum_l 887 5.1 5.088 7.913 5.088 7.913 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.188 7.772 mp_irecv_dv 3311 11.0 3.168 7.711 3.168 7.711 calculate_norms 2376 9.8 6.072 6.746 6.072 6.746 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.885 6.330 multiply_cannon_sync_h2d 1332 9.7 4.964 6.095 4.964 6.095 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.894 5.087 arnoldi_extremal 4 6.8 0.000 0.000 4.678 4.696 arnoldi_normal_ev 4 7.8 0.001 0.004 4.677 4.696 build_subspace 16 8.4 0.014 0.021 4.426 4.428 ls_scf_post 1 4.0 0.000 0.000 3.671 3.677 ls_scf_store_result 1 5.0 0.000 0.000 3.383 3.496 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.175 3.388 dbcsr_matrix_vector_mult_local 304 10.0 2.755 3.243 2.757 3.245 mp_allgather_i34 111 8.7 0.828 3.073 0.828 3.073 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.171 2.748 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.628 2.720 dbcsr_data_new 4174 10.1 2.110 2.404 2.110 2.404 make_images_pack 222 9.7 1.823 2.136 1.826 2.138 dbcsr_sort_data 436 11.2 1.821 2.073 1.821 2.073 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.899 1.901 rebuild_ks_matrix 3 7.3 0.000 0.000 1.886 1.888 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.886 1.888 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.032000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1773.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 2.915242E+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 0.056 0.121 93.034 93.036 qs_energies 1 2.0 0.000 0.000 92.320 92.324 ls_scf 1 3.0 0.000 0.001 90.910 90.914 dbcsr_multiply_generic 111 6.7 0.017 0.027 74.689 75.013 ls_scf_main 1 4.0 0.000 0.002 56.479 56.483 multiply_cannon 111 7.7 0.031 0.054 51.962 55.558 multiply_cannon_loop 111 8.7 0.117 0.128 49.241 52.844 density_matrix_trs4 2 5.0 0.002 0.005 50.446 50.659 mp_waitall_1 7281 11.0 23.001 32.372 23.001 32.372 ls_scf_init_scf 1 4.0 0.000 0.001 30.737 30.740 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.499 29.586 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.143 27.157 multiply_cannon_multrec 888 9.7 12.679 15.691 21.292 24.929 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.010 22.481 make_m2s 222 7.7 0.006 0.008 15.945 16.627 make_images 222 8.7 1.584 1.842 15.906 16.585 make_images_data 222 9.7 0.004 0.005 9.010 10.022 hybrid_alltoall_any 227 10.6 0.643 2.947 8.615 9.659 dbcsr_mm_accdrv_process 3754 10.4 0.310 0.489 8.140 9.378 dbcsr_mm_accdrv_process_sort 3754 11.4 7.706 8.889 7.706 8.889 mp_sum_l 887 5.1 5.112 8.759 5.112 8.759 multiply_cannon_sync_h2d 888 9.7 6.019 7.227 6.019 7.227 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.465 7.138 mp_irecv_dv 2335 11.1 2.449 7.081 2.449 7.081 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.819 6.886 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.608 6.646 arnoldi_extremal 4 6.8 0.000 0.000 5.897 5.914 arnoldi_normal_ev 4 7.8 0.001 0.005 5.897 5.914 build_subspace 16 8.4 0.014 0.020 5.570 5.576 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.821 5.048 calculate_norms 1584 9.8 4.375 4.894 4.375 4.894 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.773 4.179 ls_scf_post 1 4.0 0.000 0.001 3.694 3.699 dbcsr_matrix_vector_mult_local 304 10.0 3.030 3.624 3.032 3.626 ls_scf_store_result 1 5.0 0.000 0.000 3.446 3.517 mp_allgather_i34 111 8.7 0.829 3.430 0.829 3.430 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.918 3.034 dbcsr_data_new 4116 9.9 2.112 2.462 2.112 2.462 make_images_sizes 222 9.7 0.000 0.000 1.125 2.249 mp_alltoall_i44 222 10.7 1.124 2.249 1.124 2.249 dbcsr_sort_data 325 11.1 1.849 2.184 1.849 2.184 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.939 1.941 rebuild_ks_matrix 3 7.3 0.000 0.000 1.920 1.922 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.920 1.922 dbcsr_finalize 304 7.8 0.026 0.032 1.607 1.922 mp_sum_dv 2129 10.8 1.573 1.913 1.573 1.913 make_images_pack 222 9.7 1.624 1.878 1.627 1.880 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.036000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2281.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 3.334050E+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 0.036 0.060 97.642 97.644 qs_energies 1 2.0 0.000 0.000 96.961 96.967 ls_scf 1 3.0 0.000 0.001 95.280 95.285 dbcsr_multiply_generic 111 6.7 0.018 0.024 78.725 78.955 ls_scf_main 1 4.0 0.000 0.003 59.142 59.145 multiply_cannon 111 7.7 0.041 0.099 51.954 56.049 density_matrix_trs4 2 5.0 0.002 0.004 52.847 52.934 multiply_cannon_loop 111 8.7 0.153 0.168 46.965 50.069 ls_scf_init_scf 1 4.0 0.000 0.001 32.838 32.840 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.607 31.671 mp_waitall_1 6369 11.0 23.107 30.047 23.107 30.047 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.080 29.094 multiply_cannon_multrec 1332 9.7 14.086 17.115 22.040 24.947 make_m2s 222 7.7 0.007 0.008 21.196 22.578 make_images 222 8.7 3.149 3.616 21.145 22.530 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.530 16.968 make_images_data 222 9.7 0.004 0.004 11.819 13.425 hybrid_alltoall_any 227 10.6 0.799 3.753 11.237 13.027 dbcsr_mm_accdrv_process 3641 10.4 0.277 0.481 7.587 9.113 dbcsr_mm_accdrv_process_sort 3641 11.4 7.148 8.617 7.148 8.617 mp_sum_l 887 5.1 3.984 7.146 3.984 7.146 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.076 6.033 mp_irecv_dv 3229 10.9 2.052 5.952 2.052 5.952 multiply_cannon_sync_h2d 1332 9.7 5.448 5.872 5.448 5.872 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.994 5.487 arnoldi_extremal 4 6.8 0.000 0.000 5.321 5.340 arnoldi_normal_ev 4 7.8 0.001 0.005 5.321 5.340 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.593 5.115 build_subspace 16 8.4 0.014 0.021 4.981 4.988 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.637 4.828 calculate_norms 2376 9.8 4.174 4.526 4.174 4.526 mp_allgather_i34 111 8.7 2.108 4.372 2.108 4.372 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.613 3.913 dbcsr_matrix_vector_mult_local 304 10.0 3.210 3.711 3.212 3.713 dbcsr_sort_data 658 11.4 3.096 3.474 3.096 3.474 ls_scf_post 1 4.0 0.000 0.001 3.300 3.306 dbcsr_special_finalize 555 9.7 0.006 0.007 2.846 3.220 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.155 3.217 dbcsr_merge_single_wm 555 10.7 0.542 0.664 2.838 3.211 ls_scf_store_result 1 5.0 0.000 0.000 3.030 3.102 dbcsr_data_release 10477 10.7 1.590 2.431 1.590 2.431 dbcsr_finalize 304 7.8 0.049 0.061 1.809 1.995 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.644000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2750.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 4.754424E+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 0.041 0.058 94.460 94.461 qs_energies 1 2.0 0.000 0.000 93.653 93.658 ls_scf 1 3.0 0.000 0.000 91.714 91.718 dbcsr_multiply_generic 111 6.7 0.017 0.019 72.193 72.375 ls_scf_main 1 4.0 0.000 0.000 58.174 58.175 multiply_cannon 111 7.7 0.079 0.184 52.522 55.754 multiply_cannon_loop 111 8.7 0.089 0.103 49.842 52.257 density_matrix_trs4 2 5.0 0.002 0.003 51.023 51.113 ls_scf_init_scf 1 4.0 0.000 0.000 30.148 30.150 mp_waitall_1 5436 11.0 24.916 29.504 24.916 29.504 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.803 28.855 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.698 26.711 multiply_cannon_multrec 444 9.7 13.591 16.488 20.727 22.114 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.039 15.696 make_m2s 222 7.7 0.005 0.005 14.124 15.148 make_images 222 8.7 2.043 2.476 14.057 15.079 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.968 14.748 hybrid_alltoall_any 227 10.6 0.800 3.804 8.441 10.400 make_images_data 222 9.7 0.003 0.004 8.717 10.031 dbcsr_mm_accdrv_process 3003 10.4 0.329 0.408 6.826 7.940 multiply_cannon_sync_h2d 444 9.7 6.567 7.935 6.567 7.935 dbcsr_mm_accdrv_process_sort 3003 11.4 6.462 7.546 6.462 7.546 arnoldi_extremal 4 6.8 0.000 0.000 6.571 6.586 arnoldi_normal_ev 4 7.8 0.002 0.005 6.571 6.585 mp_sum_l 887 5.1 3.550 6.227 3.550 6.227 build_subspace 16 8.4 0.015 0.019 6.174 6.183 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.674 5.358 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.489 4.720 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.437 4.643 dbcsr_matrix_vector_mult_local 304 10.0 3.703 4.174 3.705 4.176 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.614 3.938 mp_allgather_i34 111 8.7 1.251 3.913 1.251 3.913 mp_irecv_dv 1241 11.2 1.601 3.911 1.601 3.911 make_images_sizes 222 9.7 0.000 0.000 1.015 3.727 mp_alltoall_i44 222 10.7 1.014 3.727 1.014 3.727 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.649 3.691 calculate_norms 792 9.8 3.582 3.667 3.582 3.667 ls_scf_post 1 4.0 0.000 0.000 3.392 3.397 ls_scf_store_result 1 5.0 0.000 0.000 3.179 3.220 dbcsr_finalize 304 7.8 0.062 0.077 2.204 2.314 dbcsr_data_new 4608 9.7 1.797 2.254 1.797 2.254 dbcsr_merge_all 275 8.9 0.484 0.530 2.061 2.145 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.128 2.129 rebuild_ks_matrix 3 7.3 0.000 0.000 2.095 2.096 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.095 2.096 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 1.924 1.924 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=94.461000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3734.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 8.819192E+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 0.085 0.106 107.695 107.696 qs_energies 1 2.0 0.000 0.000 106.195 106.200 ls_scf 1 3.0 0.000 0.000 103.258 103.263 dbcsr_multiply_generic 111 6.7 0.024 0.025 75.065 75.225 ls_scf_main 1 4.0 0.000 0.000 64.994 64.995 density_matrix_trs4 2 5.0 0.002 0.003 55.526 55.614 multiply_cannon 111 7.7 0.145 0.273 48.298 50.268 multiply_cannon_loop 111 8.7 0.102 0.120 45.293 45.962 ls_scf_init_scf 1 4.0 0.000 0.000 34.455 34.456 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.798 32.820 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.096 30.101 mp_waitall_1 4527 11.1 21.674 25.692 21.674 25.692 make_m2s 222 7.7 0.005 0.005 22.735 23.819 make_images 222 8.7 3.577 3.876 22.627 23.710 multiply_cannon_multrec 444 9.7 17.854 18.416 22.525 23.102 hybrid_alltoall_any 227 10.6 1.655 3.618 12.881 15.856 make_images_data 222 9.7 0.003 0.004 13.034 15.242 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.052 10.514 multiply_cannon_sync_h2d 444 9.7 8.792 8.834 8.792 8.834 arnoldi_extremal 4 6.8 0.000 0.000 8.430 8.439 arnoldi_normal_ev 4 7.8 0.003 0.009 8.430 8.439 build_subspace 16 8.4 0.024 0.035 7.874 7.884 dbcsr_matrix_vector_mult 304 9.0 0.016 0.034 5.925 6.213 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.426 5.528 dbcsr_matrix_vector_mult_local 304 10.0 5.078 5.377 5.080 5.380 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.016 5.286 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.359 4.487 4.615 dbcsr_mm_accdrv_process_sort 1814 11.4 4.152 4.287 4.152 4.287 make_images_sizes 222 9.7 0.000 0.000 1.560 3.862 mp_alltoall_i44 222 10.7 1.560 3.861 1.560 3.861 ls_scf_post 1 4.0 0.000 0.000 3.809 3.814 ls_scf_store_result 1 5.0 0.000 0.000 3.530 3.562 mp_allgather_i34 111 8.7 1.104 3.470 1.104 3.470 calculate_norms 792 9.8 3.227 3.269 3.227 3.269 dbcsr_finalize 304 7.8 0.082 0.090 3.072 3.168 dbcsr_merge_all 275 8.9 0.884 0.917 2.856 2.945 dbcsr_complete_redistribute 5 7.6 1.426 1.469 2.837 2.941 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.907 2.908 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.580 2.582 matrix_ls_to_qs 2 6.0 0.000 0.000 2.461 2.581 mp_sum_l 887 5.1 1.670 2.530 1.670 2.530 rebuild_ks_matrix 3 7.3 0.000 0.000 2.514 2.516 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.514 2.516 dbcsr_sort_data 325 11.1 2.437 2.500 2.437 2.500 dbcsr_new_transposed 4 7.5 0.246 0.266 2.481 2.495 mp_alltoall_d11v 48 9.2 2.350 2.430 2.350 2.430 dbcsr_data_new 6591 9.6 1.859 2.299 1.859 2.299 dbcsr_frobenius_norm 74 6.6 2.057 2.141 2.214 2.241 dbcsr_redistribute 4 8.5 1.387 1.448 2.207 2.222 dbcsr_add_d 103 6.2 0.000 0.000 2.126 2.203 dbcsr_add_anytype 103 7.2 0.859 0.891 2.125 2.203 dbcsr_data_release 12724 10.6 1.979 2.196 1.979 2.196 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.696000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6988.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d6c37dd69feb9622c9f67b1ab30b6219f96150f0_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 593.022976E+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 441392353. 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 0.042 0.112 323.370 323.371 qs_mol_dyn_low 1 2.0 0.005 0.055 322.079 322.101 qs_forces 5 3.8 0.006 0.064 321.906 321.923 qs_energies 5 4.8 0.002 0.028 317.879 317.912 scf_env_do_scf 5 5.8 0.001 0.004 301.573 301.576 scf_env_do_scf_inner_loop 105 6.6 0.003 0.015 263.458 263.464 qs_scf_new_mos 105 7.6 0.000 0.001 205.875 206.102 qs_scf_loop_do_ot 105 8.6 0.001 0.016 205.874 206.102 ot_scf_mini 105 9.6 0.003 0.018 195.448 195.760 dbcsr_multiply_generic 1445 12.2 0.129 0.140 140.582 141.732 velocity_verlet 4 3.0 0.007 0.026 127.760 127.761 multiply_cannon 1445 13.2 0.280 0.291 117.181 119.754 multiply_cannon_loop 1445 14.2 2.851 3.002 114.301 117.228 qs_ot_get_p 112 10.4 0.001 0.001 99.334 99.619 qs_ot_p2m_diag 40 11.0 0.020 0.031 86.192 86.299 cp_dbcsr_syevd 40 12.0 0.002 0.002 82.409 82.412 cp_fm_syevd 40 13.0 0.001 0.002 75.658 75.823 cp_fm_redistribute_end 40 14.0 34.844 69.512 34.856 69.522 cp_fm_syevd_base 40 14.0 34.633 69.316 34.633 69.316 ot_mini 105 10.6 0.001 0.003 64.622 64.744 mp_waitall_1 488190 16.1 42.618 52.807 42.618 52.807 multiply_cannon_multrec 69360 15.2 29.419 33.990 39.351 44.320 qs_ot_get_derivative 55 11.6 0.001 0.001 42.572 42.771 multiply_cannon_metrocomm3 69360 15.2 0.204 0.218 27.382 39.643 init_scf_loop 7 6.6 0.001 0.011 38.042 38.045 rebuild_ks_matrix 110 8.4 0.000 0.000 36.461 36.658 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.036 36.460 36.657 qs_ks_update_qs_env 112 7.6 0.001 0.001 33.254 33.432 multiply_cannon_sync_h2d 69360 15.2 28.652 32.828 28.652 32.828 prepare_preconditioner 7 7.6 0.000 0.001 32.114 32.143 make_preconditioner 7 8.6 0.000 0.003 32.114 32.143 qs_rho_update_rho_low 110 7.6 0.001 0.006 29.113 29.607 calculate_rho_elec 110 8.6 0.030 0.035 29.112 29.607 rs_pw_transfer 690 11.5 0.011 0.013 27.071 28.427 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.264 23.589 apply_single 62 13.6 0.000 0.000 23.264 23.589 density_rs2pw 110 9.6 0.006 0.007 22.336 23.580 make_full_inverse_cholesky 7 9.6 0.000 0.000 22.946 23.009 ot_new_cg_direction 55 11.6 0.001 0.008 21.304 21.305 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.971 16.248 cp_fm_cholesky_invert 7 10.6 15.230 15.259 15.230 15.259 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 15.086 15.187 sum_up_and_integrate 60 10.3 0.028 0.031 15.160 15.180 integrate_v_rspace 60 11.3 0.002 0.003 15.133 15.153 mp_sum_l 4764 12.2 13.672 14.565 13.672 14.565 pw_transfer 1645 12.4 0.084 0.110 13.992 14.383 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 13.849 14.238 init_scf_run 5 5.8 0.000 0.001 13.349 13.351 scf_env_initial_rho_setup 5 6.8 0.002 0.003 13.349 13.351 calculate_dm_sparse 110 9.5 0.000 0.001 12.136 12.381 check_diag 80 13.5 8.594 8.887 11.871 12.046 rs_pw_transfer_RS2PW_30 110 11.6 1.536 1.608 10.597 12.000 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.619 11.695 mp_sendrecv_dv 168740 12.6 11.497 11.694 11.497 11.694 fft_wrap_pw1pw2_240 915 15.0 1.184 1.278 11.191 11.577 qs_vxc_create 110 10.4 0.003 0.007 11.028 11.092 potential_pw2rs 60 12.3 0.003 0.003 10.795 10.895 dbcsr_mm_accdrv_process 154766 15.8 6.173 6.405 9.801 10.668 make_m2s 2890 13.2 0.077 0.084 9.334 9.986 make_images 2890 14.2 0.244 0.264 9.229 9.883 fft3d_pb 915 16.0 2.376 2.722 9.256 9.746 multiply_cannon_metrocomm1 69360 15.2 0.098 0.106 5.150 9.631 make_full_single_inverse 7 9.6 0.001 0.002 8.710 8.739 acc_transpose_blocks 69360 15.2 0.365 0.384 7.755 8.087 xc_rho_set_and_dset_create 110 12.4 0.076 0.097 7.640 7.899 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 7.664 7.683 xc_vxc_pw_create 60 11.3 0.039 0.051 7.423 7.488 calculate_first_density_matrix 1 7.0 0.000 0.005 7.222 7.247 mp_alltoall_z22v 2340 17.7 6.483 7.215 6.483 7.215 cp_fm_cholesky_decompose 14 10.2 7.156 7.165 7.156 7.165 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.010 7.058 xc_pw_derive 510 13.4 0.006 0.006 6.698 6.780 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=323.371000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: d6c37dd69feb9622c9f67b1ab30b6219f96150f0 Summary: empty Status: OK