=== 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: ed124d905fb687b38554e47add539ffb9051c1a4 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/01 job id: 47677346 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/02 job id: 47677347 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/03 job id: 47677348 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/04 job id: 47677349 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/05 job id: 47677350 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/06 job id: 47677351 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/07 job id: 47677352 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/08 job id: 47677353 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/09 job id: 47677354 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/10 job id: 47677355 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/11 job id: 47677357 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/12 job id: 47677359 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/13 job id: 47677361 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/14 job id: 47677362 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/15 job id: 47677363 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/16 job id: 47677364 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/17 job id: 47677365 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/18 job id: 47677366 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/19 job id: 47677367 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/20 job id: 47677368 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/21 job id: 47677369 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/22 job id: 47677370 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/23 job id: 47677371 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/24 job id: 47677372 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/25 job id: 47677374 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/26 job id: 47677375 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/27 job id: 47677376 --- 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/ed124d905fb687b38554e47add539ffb9051c1a4_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 0.034 132.920 132.921 farming_run 1 2.0 132.430 132.448 132.892 132.895 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.486045E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.024 114.336 114.336 qs_energies 1 2.0 0.000 0.000 114.148 114.148 mp2_main 1 3.0 0.000 0.000 112.077 112.078 mp2_gpw_main 1 4.0 0.027 0.033 111.073 111.073 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.060 92.418 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.908 55.267 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.163 41.305 46.357 get_2c_integrals 1 6.0 0.008 0.009 36.465 36.981 integrate_v_rspace 273 8.0 0.440 0.454 24.731 29.687 pw_transfer 6555 10.6 0.380 0.390 27.337 27.760 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.983 26.427 grid_integrate_task_list 273 9.0 20.545 25.957 20.545 25.957 fft_wrap_pw1pw2_100 2178 12.4 1.152 1.219 23.507 23.936 compute_2c_integrals 1 7.0 0.002 0.002 19.181 19.182 rpa_ri_compute_en 1 5.0 0.019 0.019 18.896 19.129 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.828 18.914 mp2_eri_2c_integrate_gpw 1 9.0 2.393 2.426 18.826 18.911 cp_fm_cholesky_decompose 12 8.2 17.208 17.694 17.208 17.694 cholesky_decomp 1 7.0 0.000 0.000 16.129 16.623 fft3d_s 5443 13.4 16.132 16.535 16.154 16.556 ao_to_mo_and_store_B_mult_1 272 7.0 10.768 15.314 10.768 15.314 calculate_wavefunction 272 8.0 5.391 5.547 12.487 13.109 rpa_num_int 1 6.0 0.000 0.000 10.637 10.637 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.601 10.636 calc_mat_Q 8 8.0 0.000 0.000 9.473 9.577 contract_S_to_Q 8 9.0 0.000 0.000 8.895 8.999 calc_potential_gpw 544 9.5 0.005 0.005 8.156 8.600 parallel_gemm_fm 14 9.1 0.000 0.000 8.494 8.596 parallel_gemm_fm_cosma 14 10.1 8.494 8.596 8.494 8.596 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.167 8.377 potential_pw2rs 545 10.0 0.107 0.109 7.743 8.346 create_integ_mat 1 6.0 0.006 0.009 7.810 7.810 collocate_single_gaussian 272 10.0 0.040 0.042 7.464 7.657 array2fm 1 7.0 0.000 0.000 6.779 7.297 pw_scatter_s 2720 13.7 4.391 4.562 4.391 4.562 pw_gather_s 2722 13.2 3.904 4.230 3.904 4.230 array2fm_buffer_send 1 8.0 3.010 3.131 3.010 3.131 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.072812, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2791.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 0.027 0.040 396.633 396.635 farming_run 1 2.0 395.799 395.803 396.598 396.599 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.244533E+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 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 0.010 0.030 209.627 209.628 qs_energies 1 2.0 0.000 0.000 209.385 209.397 scf_env_do_scf 1 3.0 0.000 0.000 106.968 106.968 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.067 106.073 rebuild_ks_matrix 4 6.0 0.000 0.000 106.066 106.072 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.060 106.066 106.072 hfx_ks_matrix 4 8.0 0.001 0.001 105.682 105.686 integrate_four_center 4 9.0 0.143 0.462 105.681 105.685 mp2_main 1 3.0 0.000 0.000 102.116 102.129 mp2_gpw_main 1 4.0 0.047 0.065 101.239 101.251 integrate_four_center_main 4 10.0 0.118 0.595 97.378 99.818 integrate_four_center_bin 265 11.0 97.259 99.305 97.259 99.305 init_scf_loop 1 4.0 0.000 0.000 92.703 92.703 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.436 75.461 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.996 55.019 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.164 41.779 46.757 integrate_v_rspace 95 8.0 0.397 0.563 28.138 32.905 pw_transfer 2240 10.6 0.144 0.162 29.986 30.437 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.985 29.472 grid_integrate_task_list 95 9.0 23.430 28.394 23.430 28.394 ao_to_mo_and_store_B_mult_1 91 7.0 10.536 28.381 10.536 28.381 mp2_ri_gpw_compute_en 1 5.0 0.056 0.069 26.640 28.278 fft_wrap_pw1pw2_100 730 12.4 1.295 1.465 26.688 27.167 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.851 1.909 24.963 24.972 get_2c_integrals 1 6.0 0.000 0.000 20.337 20.375 compute_2c_integrals 1 7.0 0.002 0.003 19.321 19.325 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.930 19.200 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.850 18.929 19.200 fft3d_s 1823 13.4 18.468 18.863 18.481 18.877 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.264 14.264 calculate_wavefunction 91 8.0 2.014 2.049 9.753 9.988 potential_pw2rs 186 10.0 0.033 0.034 8.656 9.236 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.589 8.777 9.162 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.293 8.651 local_gemm 172 8.0 8.218 8.613 8.218 8.613 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.522 7.945 8.357 collocate_single_gaussian 91 10.0 0.017 0.021 7.908 8.161 calc_potential_gpw 182 9.5 0.002 0.002 7.950 8.161 mp2_ri_gpw_compute_en_ener 172 7.0 6.345 6.426 6.345 6.426 mp_sendrecv_dm3 2068 8.0 5.980 6.370 5.980 6.370 pw_gather_s 912 13.2 4.899 5.527 4.899 5.527 mp_sync 37 10.5 3.001 4.935 3.001 4.935 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.247356, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1504.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.764224E+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 0.011 0.027 52.878 52.879 qs_mol_dyn_low 1 2.0 0.003 0.004 52.645 52.654 qs_forces 11 3.9 0.003 0.006 52.577 52.578 qs_energies 11 4.9 0.001 0.001 51.094 51.114 scf_env_do_scf 11 5.9 0.000 0.001 45.003 45.004 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 42.935 42.935 dbcsr_multiply_generic 2286 12.5 0.093 0.099 32.903 33.430 qs_scf_new_mos 108 7.5 0.000 0.001 32.857 33.169 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.856 33.169 ot_scf_mini 108 9.5 0.002 0.002 31.181 31.357 multiply_cannon 2286 13.5 0.190 0.200 26.109 27.642 multiply_cannon_loop 2286 14.5 1.812 1.932 25.460 27.023 velocity_verlet 10 3.0 0.001 0.001 26.386 26.387 ot_mini 108 10.5 0.001 0.001 18.641 18.895 qs_ot_get_derivative 108 11.5 0.001 0.001 15.684 15.857 mp_waitall_1 245248 16.5 8.041 14.002 8.041 14.002 multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 5.852 12.634 multiply_cannon_multrec 54864 15.5 3.693 5.854 7.819 11.273 qs_ot_get_p 119 10.4 0.001 0.001 7.951 8.183 rebuild_ks_matrix 119 8.3 0.000 0.000 7.850 7.998 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.850 7.998 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.911 7.043 mp_sum_l 7287 12.8 4.897 6.461 4.897 6.461 multiply_cannon_sync_h2d 54864 15.5 5.246 6.443 5.246 6.443 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.782 6.276 dbcsr_mm_accdrv_process 76910 16.1 1.817 2.884 4.039 5.767 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.160 5.195 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.757 4.852 init_scf_run 11 5.9 0.000 0.001 4.806 4.806 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.805 4.806 sum_up_and_integrate 119 10.3 0.012 0.014 4.465 4.473 integrate_v_rspace 119 11.3 0.002 0.003 4.453 4.462 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.428 4.429 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.184 4.297 calculate_rho_elec 119 8.7 0.012 0.017 4.183 4.296 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.236 4.237 cp_fm_redistribute_end 50 14.0 2.162 4.214 2.170 4.217 cp_fm_diag_elpa_base 50 14.0 2.042 4.113 2.046 4.117 calculate_dm_sparse 119 9.5 0.000 0.001 3.019 3.204 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.897 3.093 apply_single 119 13.6 0.000 0.000 2.897 3.092 rs_pw_transfer 974 11.9 0.012 0.013 2.668 2.819 jit_kernel_multiply 13 15.8 2.161 2.796 2.161 2.796 acc_transpose_blocks 54864 15.5 0.225 0.246 2.223 2.765 ot_diis_step 108 11.5 0.006 0.006 2.698 2.699 calculate_first_density_matrix 1 7.0 0.000 0.000 2.603 2.608 multiply_cannon_metrocomm1 54864 15.5 0.058 0.062 1.579 2.569 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.394 2.455 density_rs2pw 119 9.7 0.004 0.005 2.163 2.349 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.305 2.307 wfi_extrapolate 11 7.9 0.001 0.001 2.130 2.131 grid_integrate_task_list 119 12.3 2.018 2.109 2.018 2.109 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.015 2.084 init_scf_loop 11 6.9 0.000 0.000 2.053 2.053 mp_sum_d 4135 12.0 1.293 1.829 1.293 1.829 potential_pw2rs 119 12.3 0.004 0.004 1.810 1.820 pw_transfer 1439 11.6 0.052 0.057 1.689 1.760 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.614 1.687 make_m2s 4572 13.5 0.054 0.055 1.583 1.629 make_images 4572 14.5 0.133 0.139 1.500 1.547 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.504 1.526 grid_collocate_task_list 119 9.7 1.356 1.441 1.356 1.441 acc_transpose_blocks_sync 164592 16.5 1.191 1.441 1.191 1.441 mp_alltoall_d11v 2130 13.8 1.222 1.437 1.222 1.437 mp_waitany 12084 13.8 1.243 1.419 1.243 1.419 fft3d_ps 1201 14.6 0.368 0.477 1.253 1.324 fft_wrap_pw1pw2_140 487 13.2 0.188 0.205 1.249 1.322 dbcsr_dot_sd 1205 11.9 0.049 0.061 0.717 1.103 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.879000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 488.103936E+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 74608. 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 0.011 0.029 39.158 39.159 qs_mol_dyn_low 1 2.0 0.003 0.004 38.981 38.988 qs_forces 11 3.9 0.002 0.003 38.921 38.922 qs_energies 11 4.9 0.001 0.001 37.214 37.218 scf_env_do_scf 11 5.9 0.000 0.001 32.237 32.237 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.804 29.804 dbcsr_multiply_generic 2286 12.5 0.101 0.104 21.938 22.284 qs_scf_new_mos 108 7.5 0.001 0.001 20.624 20.855 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.624 20.854 ot_scf_mini 108 9.5 0.002 0.003 19.704 19.871 velocity_verlet 10 3.0 0.001 0.002 18.617 18.618 multiply_cannon 2286 13.5 0.208 0.219 16.801 18.224 multiply_cannon_loop 2286 14.5 1.192 1.254 15.645 17.128 ot_mini 108 10.5 0.001 0.001 12.118 12.351 mp_waitall_1 200699 16.5 5.471 10.647 5.471 10.647 qs_ot_get_derivative 108 11.5 0.001 0.001 9.757 9.927 multiply_cannon_metrocomm3 27432 15.5 0.071 0.075 3.964 9.419 multiply_cannon_multrec 27432 15.5 1.835 4.251 6.136 8.984 rebuild_ks_matrix 119 8.3 0.000 0.000 7.253 7.391 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.253 7.390 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.396 6.521 dbcsr_mm_accdrv_process 47894 16.0 3.561 5.752 4.220 6.273 qs_ot_get_p 119 10.4 0.001 0.001 4.673 4.889 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.633 4.543 sum_up_and_integrate 119 10.3 0.025 0.028 4.152 4.158 integrate_v_rspace 119 11.3 0.002 0.003 4.127 4.136 mp_sum_l 7287 12.8 2.077 4.095 2.077 4.095 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.070 4.058 apply_single 119 13.6 0.000 0.000 3.069 4.058 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.788 3.813 calculate_rho_elec 119 8.7 0.021 0.024 3.787 3.812 init_scf_run 11 5.9 0.000 0.001 3.787 3.787 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.786 3.787 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.037 3.056 rs_pw_transfer 974 11.9 0.010 0.011 2.500 3.004 make_m2s 4572 13.5 0.052 0.053 2.611 2.950 make_images 4572 14.5 0.205 0.245 2.523 2.864 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.637 2.637 density_rs2pw 119 9.7 0.004 0.004 2.051 2.564 init_scf_loop 11 6.9 0.000 0.000 2.413 2.414 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.318 2.406 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.316 2.316 ot_diis_step 108 11.5 0.011 0.011 2.314 2.315 cp_fm_redistribute_end 50 14.0 1.172 2.287 1.176 2.290 calculate_first_density_matrix 1 7.0 0.000 0.000 2.270 2.272 cp_fm_diag_elpa_base 50 14.0 1.081 2.196 1.110 2.232 multiply_cannon_sync_h2d 27432 15.5 1.698 2.180 1.698 2.180 calculate_dm_sparse 119 9.5 0.000 0.001 2.064 2.143 pw_transfer 1439 11.6 0.065 0.069 1.908 1.941 acc_transpose_blocks 27432 15.5 0.114 0.124 1.615 1.933 grid_integrate_task_list 119 12.3 1.846 1.932 1.846 1.932 potential_pw2rs 119 12.3 0.006 0.006 1.870 1.879 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.816 1.850 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.848 1.850 jit_kernel_multiply 9 16.2 0.600 1.763 0.600 1.763 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.656 1.695 make_images_data 4572 15.5 0.048 0.055 1.239 1.577 prepare_preconditioner 11 7.9 0.000 0.000 1.487 1.513 make_preconditioner 11 8.9 0.000 0.000 1.487 1.513 fft_wrap_pw1pw2_140 487 13.2 0.204 0.215 1.442 1.476 wfi_extrapolate 11 7.9 0.001 0.001 1.458 1.458 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.392 1.449 hybrid_alltoall_any 4725 16.4 0.053 0.114 1.092 1.447 grid_collocate_task_list 119 9.7 1.282 1.431 1.282 1.431 fft3d_ps 1201 14.6 0.520 0.578 1.365 1.393 mp_alltoall_d11v 2130 13.8 1.159 1.291 1.159 1.291 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.252 1.262 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.197 1.245 mp_waitany 5720 13.7 0.509 1.051 0.509 1.051 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.147 0.538 1.036 mp_sum_d 4135 12.0 0.539 1.006 0.539 1.006 mp_allgather_i34 2286 14.5 0.576 0.986 0.576 0.986 acc_transpose_blocks_sync 82296 16.5 0.824 0.944 0.824 0.944 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.929 0.930 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.914 0.927 acc_transpose_blocks_kernels 27432 16.5 0.187 0.274 0.652 0.857 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.159000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.818182, yerr=1.465865 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 519.872512E+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 595074. 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 0.011 0.028 32.748 32.748 qs_mol_dyn_low 1 2.0 0.003 0.003 32.542 32.550 qs_forces 11 3.9 0.002 0.003 32.453 32.454 qs_energies 11 4.9 0.001 0.001 30.873 30.876 scf_env_do_scf 11 5.9 0.000 0.001 26.209 26.209 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.733 23.733 dbcsr_multiply_generic 2286 12.5 0.094 0.096 16.929 16.997 velocity_verlet 10 3.0 0.001 0.001 15.588 15.590 qs_scf_new_mos 108 7.5 0.001 0.001 15.493 15.510 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.493 15.509 ot_scf_mini 108 9.5 0.002 0.002 14.736 14.752 multiply_cannon 2286 13.5 0.194 0.197 13.679 14.346 multiply_cannon_loop 2286 14.5 0.851 0.893 12.875 13.591 ot_mini 108 10.5 0.001 0.001 9.089 9.106 qs_ot_get_derivative 108 11.5 0.001 0.001 7.587 7.603 multiply_cannon_multrec 18288 15.5 1.880 2.938 6.945 7.290 rebuild_ks_matrix 119 8.3 0.000 0.000 6.411 6.433 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 6.411 6.432 dbcsr_mm_accdrv_process 38222 16.0 4.843 5.664 4.971 5.730 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.659 5.679 sum_up_and_integrate 119 10.3 0.031 0.031 3.978 3.983 integrate_v_rspace 119 11.3 0.002 0.003 3.947 3.956 mp_waitall_1 158411 16.6 2.714 3.578 2.714 3.578 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.495 3.499 calculate_rho_elec 119 8.7 0.031 0.031 3.494 3.499 init_scf_run 11 5.9 0.000 0.001 3.495 3.495 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.495 3.495 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.896 3.452 qs_ot_get_p 119 10.4 0.001 0.001 3.410 3.437 rs_pw_transfer 974 11.9 0.009 0.010 2.277 2.535 init_scf_loop 11 6.9 0.000 0.000 2.460 2.461 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.974 2.361 apply_single 119 13.6 0.000 0.000 1.973 2.361 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.281 2.287 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.492 2.261 calculate_first_density_matrix 1 7.0 0.000 0.000 2.237 2.238 density_rs2pw 119 9.7 0.004 0.004 1.977 2.237 make_m2s 4572 13.5 0.044 0.045 1.847 2.015 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.982 1.983 make_images 4572 14.5 0.193 0.206 1.763 1.928 grid_integrate_task_list 119 12.3 1.806 1.927 1.806 1.927 pw_transfer 1439 11.6 0.065 0.069 1.905 1.916 calculate_dm_sparse 119 9.5 0.000 0.000 1.845 1.854 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.813 1.827 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.729 1.741 cp_fm_diag_elpa_base 50 14.0 1.706 1.723 1.728 1.740 potential_pw2rs 119 12.3 0.007 0.008 1.732 1.739 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.726 1.732 acc_transpose_blocks 18288 15.5 0.078 0.081 1.613 1.729 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.700 1.702 prepare_preconditioner 11 7.9 0.000 0.000 1.657 1.660 make_preconditioner 11 8.9 0.000 0.000 1.657 1.660 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.511 1.598 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.548 1.558 ot_diis_step 108 11.5 0.011 0.011 1.485 1.485 fft_wrap_pw1pw2_140 487 13.2 0.255 0.260 1.452 1.465 mp_sum_l 7287 12.8 1.017 1.442 1.017 1.442 grid_collocate_task_list 119 9.7 1.246 1.392 1.246 1.392 fft3d_ps 1201 14.6 0.527 0.545 1.299 1.310 wfi_extrapolate 11 7.9 0.001 0.001 1.204 1.204 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.188 1.193 multiply_cannon_sync_h2d 18288 15.5 1.032 1.146 1.032 1.146 make_images_data 4572 15.5 0.048 0.051 0.803 1.000 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.939 0.958 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.943 0.944 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.694 0.877 acc_transpose_blocks_sync 54864 16.5 0.736 0.849 0.736 0.849 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.822 0.824 acc_transpose_blocks_kernels 18288 16.5 0.216 0.222 0.780 0.800 mp_alltoall_d11v 2130 13.8 0.665 0.798 0.665 0.798 jit_kernel_multiply 4 15.8 0.071 0.775 0.071 0.775 mp_waitany 9880 13.7 0.509 0.764 0.509 0.764 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.122 0.505 0.754 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.674 0.737 cp_fm_cholesky_invert 11 10.9 0.697 0.700 0.697 0.700 mp_alltoall_z22v 1201 16.6 0.624 0.700 0.624 0.700 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.748000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.272727, yerr=1.135454 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 557.596672E+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 0.017 0.035 36.810 36.812 qs_mol_dyn_low 1 2.0 0.003 0.005 36.564 36.573 qs_forces 11 3.9 0.002 0.002 36.503 36.505 qs_energies 11 4.9 0.002 0.007 34.754 34.762 scf_env_do_scf 11 5.9 0.001 0.001 29.700 29.702 scf_env_do_scf_inner_loop 108 6.5 0.009 0.030 26.298 26.298 dbcsr_multiply_generic 2286 12.5 0.098 0.102 19.709 19.852 velocity_verlet 10 3.0 0.001 0.002 18.656 18.658 qs_scf_new_mos 108 7.5 0.001 0.001 17.766 17.828 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.766 17.827 ot_scf_mini 108 9.5 0.002 0.003 16.732 16.778 multiply_cannon 2286 13.5 0.218 0.225 15.937 16.428 multiply_cannon_loop 2286 14.5 1.505 1.594 14.990 15.390 ot_mini 108 10.5 0.001 0.001 10.226 10.286 multiply_cannon_multrec 27432 15.5 2.451 3.117 9.002 9.296 qs_ot_get_derivative 108 11.5 0.001 0.001 8.366 8.414 dbcsr_mm_accdrv_process 47916 15.9 6.087 7.761 6.447 7.822 rebuild_ks_matrix 119 8.3 0.000 0.000 6.634 6.686 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.634 6.685 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.882 5.928 sum_up_and_integrate 119 10.3 0.035 0.038 3.805 3.811 integrate_v_rspace 119 11.3 0.003 0.003 3.769 3.776 qs_ot_get_p 119 10.4 0.001 0.001 3.659 3.724 init_scf_run 11 5.9 0.000 0.001 3.676 3.676 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.676 3.676 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.582 3.617 calculate_rho_elec 119 8.7 0.040 0.046 3.581 3.616 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.002 3.481 init_scf_loop 11 6.9 0.001 0.005 3.384 3.384 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.192 2.652 apply_single 119 13.6 0.000 0.000 2.192 2.652 prepare_preconditioner 11 7.9 0.000 0.000 2.521 2.530 make_preconditioner 11 8.9 0.000 0.002 2.521 2.530 acc_transpose_blocks 27432 15.5 0.116 0.119 2.365 2.482 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.131 2.459 make_m2s 4572 13.5 0.054 0.056 2.267 2.379 qs_ot_get_derivative_diag 49 12.0 0.002 0.009 2.325 2.350 calculate_first_density_matrix 1 7.0 0.001 0.003 2.274 2.276 make_images 4572 14.5 0.274 0.335 2.160 2.272 mp_waitall_1 137007 16.6 1.645 2.269 1.645 2.269 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.235 2.247 calculate_dm_sparse 119 9.5 0.000 0.000 2.142 2.195 rs_pw_transfer 974 11.9 0.009 0.009 1.995 2.193 density_rs2pw 119 9.7 0.004 0.004 1.921 2.105 pw_transfer 1439 11.6 0.065 0.069 1.984 2.017 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.891 1.929 grid_integrate_task_list 119 12.3 1.823 1.911 1.823 1.911 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.829 1.829 ot_diis_step 108 11.5 0.012 0.012 1.817 1.817 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.812 1.813 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.648 1.664 mp_sum_l 7287 12.8 1.094 1.648 1.094 1.648 fft_wrap_pw1pw2_140 487 13.2 0.289 0.304 1.561 1.600 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.587 1.597 cp_fm_diag_elpa_base 50 14.0 1.551 1.570 1.585 1.595 potential_pw2rs 119 12.3 0.009 0.010 1.542 1.546 acc_transpose_blocks_sync 82296 16.5 1.397 1.508 1.397 1.508 grid_collocate_task_list 119 9.7 1.249 1.377 1.249 1.377 fft3d_ps 1201 14.6 0.555 0.606 1.328 1.350 wfi_extrapolate 11 7.9 0.001 0.001 1.346 1.347 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.278 1.294 jit_kernel_multiply 7 16.0 0.296 1.293 0.296 1.293 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.695 1.266 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.235 1.248 cp_fm_upper_to_full 72 14.2 0.812 1.157 0.812 1.157 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.111 1.113 dbcsr_complete_redistribute 329 12.2 0.121 0.145 0.751 1.026 make_images_data 4572 15.5 0.048 0.052 0.846 0.967 mp_alltoall_d11v 2130 13.8 0.762 0.957 0.762 0.957 hybrid_alltoall_any 4725 16.4 0.065 0.153 0.720 0.903 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.798 0.879 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.843 0.848 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.824 0.832 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.550 0.815 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.812000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.363636, yerr=2.603240 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 614.019072E+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 0.011 0.026 28.517 28.518 qs_mol_dyn_low 1 2.0 0.003 0.004 28.352 28.360 qs_forces 11 3.9 0.002 0.002 28.285 28.286 qs_energies 11 4.9 0.001 0.001 26.562 26.564 scf_env_do_scf 11 5.9 0.000 0.001 21.890 21.890 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.438 19.439 velocity_verlet 10 3.0 0.002 0.002 14.783 14.786 dbcsr_multiply_generic 2286 12.5 0.092 0.096 12.821 12.884 qs_scf_new_mos 108 7.5 0.001 0.001 11.506 11.530 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.506 11.530 ot_scf_mini 108 9.5 0.002 0.002 10.803 10.831 multiply_cannon 2286 13.5 0.223 0.234 10.307 10.791 multiply_cannon_loop 2286 14.5 0.644 0.664 9.397 9.532 ot_mini 108 10.5 0.001 0.001 6.156 6.188 multiply_cannon_multrec 9144 15.5 1.654 1.853 5.914 6.108 rebuild_ks_matrix 119 8.3 0.000 0.000 5.952 5.976 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.951 5.975 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.288 5.310 qs_ot_get_derivative 108 11.5 0.001 0.001 4.876 4.901 dbcsr_mm_accdrv_process 12550 15.8 3.507 4.149 4.148 4.231 sum_up_and_integrate 119 10.3 0.038 0.042 3.628 3.632 integrate_v_rspace 119 11.3 0.003 0.003 3.590 3.595 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.507 3.514 calculate_rho_elec 119 8.7 0.060 0.061 3.507 3.513 init_scf_run 11 5.9 0.000 0.001 3.237 3.237 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.237 3.237 qs_ot_get_p 119 10.4 0.001 0.001 2.780 2.813 init_scf_loop 11 6.9 0.000 0.000 2.432 2.434 calculate_first_density_matrix 1 7.0 0.000 0.000 2.094 2.095 pw_transfer 1439 11.6 0.066 0.069 2.013 2.024 density_rs2pw 119 9.7 0.004 0.004 1.808 1.953 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.919 1.932 grid_integrate_task_list 119 12.3 1.849 1.922 1.849 1.922 make_m2s 4572 13.5 0.034 0.035 1.766 1.920 make_images 4572 14.5 0.270 0.303 1.678 1.831 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.821 1.823 mp_waitall_1 115863 16.7 1.248 1.797 1.248 1.797 rs_pw_transfer 974 11.9 0.008 0.008 1.636 1.784 calculate_dm_sparse 119 9.5 0.000 0.000 1.748 1.765 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.692 1.713 prepare_preconditioner 11 7.9 0.000 0.000 1.694 1.698 make_preconditioner 11 8.9 0.000 0.000 1.694 1.697 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.585 1.612 fft_wrap_pw1pw2_140 487 13.2 0.366 0.375 1.585 1.598 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.580 1.581 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.538 1.539 acc_transpose_blocks 9144 15.5 0.042 0.044 1.449 1.477 grid_collocate_task_list 119 9.7 1.296 1.418 1.296 1.418 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.384 1.395 potential_pw2rs 119 12.3 0.010 0.010 1.356 1.359 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.329 1.344 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.310 1.318 cp_fm_diag_elpa_base 50 14.0 1.283 1.301 1.308 1.317 ot_diis_step 108 11.5 0.013 0.013 1.267 1.267 fft3d_ps 1201 14.6 0.558 0.569 1.250 1.259 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.213 1.249 apply_single 119 13.6 0.000 0.000 1.213 1.249 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.224 1.225 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.141 1.146 wfi_extrapolate 11 7.9 0.001 0.001 1.090 1.090 jit_kernel_multiply 6 15.8 0.602 1.039 0.602 1.039 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.745 0.958 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.871 0.922 make_images_data 4572 15.5 0.042 0.046 0.760 0.921 mp_alltoall_d11v 2130 13.8 0.754 0.854 0.754 0.854 cp_fm_cholesky_invert 11 10.9 0.842 0.844 0.842 0.844 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.813 0.820 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.785 0.788 acc_transpose_blocks_sync 27432 16.5 0.726 0.747 0.726 0.747 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.672 0.723 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.666 0.677 mp_allgather_i34 2286 14.5 0.227 0.650 0.227 0.650 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.315 0.624 mp_alltoall_z22v 1201 16.6 0.566 0.597 0.566 0.597 mp_waitany 5200 13.7 0.449 0.575 0.449 0.575 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.518000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=580.636364, yerr=7.425665 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 765.288448E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 43.295 43.295 qs_mol_dyn_low 1 2.0 0.003 0.004 43.096 43.103 qs_forces 11 3.9 0.008 0.008 42.987 42.988 qs_energies 11 4.9 0.001 0.001 40.930 40.933 scf_env_do_scf 11 5.9 0.001 0.001 35.284 35.284 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 27.415 27.416 velocity_verlet 10 3.0 0.002 0.002 24.390 24.402 dbcsr_multiply_generic 2286 12.5 0.099 0.102 19.089 19.242 qs_scf_new_mos 108 7.5 0.001 0.001 17.580 17.683 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.579 17.683 ot_scf_mini 108 9.5 0.002 0.002 16.418 16.521 multiply_cannon 2286 13.5 0.298 0.302 15.089 15.995 multiply_cannon_loop 2286 14.5 0.868 0.886 13.826 14.727 ot_mini 108 10.5 0.001 0.001 10.049 10.169 multiply_cannon_multrec 9144 15.5 3.314 4.625 8.805 8.941 qs_ot_get_derivative 108 11.5 0.001 0.001 7.973 8.078 init_scf_loop 11 6.9 0.000 0.000 7.842 7.843 rebuild_ks_matrix 119 8.3 0.000 0.000 7.353 7.502 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.353 7.501 prepare_preconditioner 11 7.9 0.000 0.000 6.862 6.876 make_preconditioner 11 8.9 0.000 0.000 6.861 6.875 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.626 6.760 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.401 6.754 dbcsr_mm_accdrv_process 12550 15.8 4.708 6.533 5.350 6.566 cp_fm_upper_to_full 72 14.2 3.197 4.604 3.197 4.604 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.290 4.298 calculate_rho_elec 119 8.7 0.118 0.121 4.289 4.298 sum_up_and_integrate 119 10.3 0.064 0.066 4.030 4.036 integrate_v_rspace 119 11.3 0.003 0.004 3.965 3.971 init_scf_run 11 5.9 0.000 0.001 3.583 3.583 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.583 3.583 qs_ot_get_p 119 10.4 0.001 0.001 3.426 3.569 mp_waitall_1 94719 16.7 2.417 3.315 2.417 3.315 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.849 3.248 dbcsr_complete_redistribute 329 12.2 0.290 0.297 2.007 2.835 pw_transfer 1439 11.6 0.069 0.069 2.659 2.663 make_m2s 4572 13.5 0.037 0.037 2.437 2.586 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.561 2.564 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.690 2.511 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.208 2.508 apply_single 119 13.6 0.000 0.000 2.208 2.508 make_images 4572 14.5 0.354 0.388 2.316 2.466 mp_alltoall_i22 627 13.8 1.437 2.288 1.437 2.288 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.455 2.271 calculate_dm_sparse 119 9.5 0.000 0.000 2.237 2.253 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.373 2.218 density_rs2pw 119 9.7 0.004 0.004 2.175 2.203 fft_wrap_pw1pw2_140 487 13.2 0.618 0.623 2.165 2.171 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.080 2.133 grid_integrate_task_list 119 12.3 2.075 2.099 2.075 2.099 calculate_first_density_matrix 1 7.0 0.000 0.000 2.094 2.096 ot_diis_step 108 11.5 0.014 0.014 2.049 2.049 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.039 2.041 acc_transpose_blocks 9144 15.5 0.044 0.045 1.811 1.842 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.822 1.822 mp_sum_l 7287 12.8 1.021 1.783 1.021 1.783 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.780 1.780 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.678 1.679 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.567 1.612 fft3d_ps 1201 14.6 0.596 0.605 1.576 1.578 grid_collocate_task_list 119 9.7 1.518 1.555 1.518 1.555 rs_pw_transfer 974 11.9 0.009 0.009 1.484 1.517 cp_fm_cholesky_invert 11 10.9 1.434 1.437 1.434 1.437 wfi_extrapolate 11 7.9 0.001 0.001 1.419 1.419 potential_pw2rs 119 12.3 0.014 0.014 1.385 1.387 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.383 1.383 hybrid_alltoall_any 4725 16.4 0.089 0.151 1.140 1.381 cp_fm_diag_elpa_base 50 14.0 1.232 1.287 1.380 1.380 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.316 1.337 make_images_data 4572 15.5 0.046 0.049 1.076 1.272 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.240 1.248 acc_transpose_blocks_sync 27432 16.5 1.111 1.142 1.111 1.142 mp_alltoall_d11v 2130 13.8 1.105 1.132 1.105 1.132 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.103 1.123 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.994 1.067 jit_kernel_multiply 6 15.6 0.613 1.010 0.613 1.010 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.939 0.953 qs_create_task_list 11 7.9 0.001 0.001 0.932 0.945 generate_qs_task_list 11 8.9 0.368 0.387 0.931 0.944 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.295000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=717.727273, yerr=13.369510 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.157888E+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 585584. 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 0.012 0.031 82.141 82.142 qs_mol_dyn_low 1 2.0 0.003 0.004 81.871 81.882 qs_forces 11 3.9 0.003 0.003 81.801 81.802 qs_energies 11 4.9 0.001 0.001 78.905 78.920 scf_env_do_scf 11 5.9 0.000 0.001 69.913 69.916 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.375 64.375 dbcsr_multiply_generic 2055 12.4 0.105 0.106 50.458 50.794 qs_scf_new_mos 99 7.5 0.001 0.001 46.691 46.822 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.690 46.822 ot_scf_mini 99 9.5 0.002 0.002 44.321 44.394 velocity_verlet 10 3.0 0.001 0.002 43.227 43.227 multiply_cannon 2055 13.4 0.185 0.190 42.305 43.102 multiply_cannon_loop 2055 14.4 1.793 1.840 41.347 42.153 ot_mini 99 10.5 0.001 0.001 26.099 26.170 qs_ot_get_derivative 99 11.5 0.001 0.001 19.310 19.391 multiply_cannon_multrec 49320 15.4 11.424 12.136 17.401 18.246 rebuild_ks_matrix 110 8.3 0.000 0.001 14.782 14.880 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.782 14.879 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.950 13.034 mp_waitall_1 220248 16.4 10.499 11.594 10.499 11.594 multiply_cannon_sync_h2d 49320 15.4 9.685 10.216 9.685 10.216 qs_ot_get_p 110 10.4 0.001 0.001 9.779 9.881 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.215 7.777 apply_single 110 13.6 0.000 0.001 7.214 7.777 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.206 7.713 multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.312 7.548 sum_up_and_integrate 110 10.3 0.036 0.043 7.251 7.266 integrate_v_rspace 110 11.3 0.003 0.004 7.215 7.238 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.798 6.940 calculate_rho_elec 110 8.6 0.021 0.026 6.798 6.940 init_scf_run 11 5.9 0.000 0.001 6.935 6.935 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.935 6.935 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.635 6.668 ot_diis_step 99 11.5 0.005 0.005 6.567 6.567 dbcsr_mm_accdrv_process 87628 16.1 3.038 3.163 5.845 6.127 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.783 5.784 init_scf_loop 11 6.9 0.000 0.000 5.508 5.508 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.292 5.344 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.212 5.243 cp_fm_diag_elpa_base 48 14.0 5.198 5.231 5.210 5.241 rs_pw_transfer 902 11.9 0.012 0.013 3.845 4.519 mp_sum_l 6594 12.7 3.732 4.467 3.732 4.467 density_rs2pw 110 9.6 0.004 0.005 3.533 4.207 wfi_extrapolate 11 7.9 0.001 0.001 4.084 4.084 make_m2s 4110 13.4 0.061 0.066 3.967 4.076 make_images 4110 14.4 0.177 0.188 3.872 3.985 calculate_dm_sparse 110 9.5 0.001 0.001 3.731 3.831 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.545 3.550 multiply_cannon_metrocomm1 49320 15.4 0.066 0.069 2.278 3.544 grid_integrate_task_list 110 12.3 3.272 3.428 3.272 3.428 prepare_preconditioner 11 7.9 0.000 0.000 3.322 3.340 make_preconditioner 11 8.9 0.000 0.000 3.322 3.340 pw_transfer 1331 11.6 0.055 0.064 3.223 3.302 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.202 3.232 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.135 3.215 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.147 3.200 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.117 3.174 potential_pw2rs 110 12.3 0.006 0.007 2.731 2.758 calculate_first_density_matrix 1 7.0 0.000 0.000 2.742 2.750 fft_wrap_pw1pw2_140 451 13.1 0.457 0.500 2.645 2.738 acc_transpose_blocks 49320 15.4 0.209 0.218 2.561 2.649 jit_kernel_multiply 13 15.9 2.532 2.543 2.532 2.543 mp_waitany 14300 13.8 1.840 2.524 1.840 2.524 mp_alltoall_d11v 2046 13.8 2.077 2.523 2.077 2.523 grid_collocate_task_list 110 9.6 2.155 2.398 2.155 2.398 fft3d_ps 1111 14.6 0.785 0.871 2.322 2.380 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.961 1.978 make_images_data 4110 15.4 0.045 0.049 1.789 1.950 hybrid_alltoall_any 4261 16.3 0.086 0.487 1.547 1.806 mp_sum_d 3889 11.9 1.325 1.800 1.325 1.800 cp_fm_cholesky_invert 11 10.9 1.788 1.791 1.788 1.791 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.645 1.667 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.142000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.000000, yerr=2.215647 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 592.195584E+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 3010828. 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 0.016 0.033 69.513 69.576 qs_mol_dyn_low 1 2.0 0.003 0.003 69.210 69.275 qs_forces 11 3.9 0.005 0.021 69.141 69.206 qs_energies 11 4.9 0.001 0.005 65.761 65.822 scf_env_do_scf 11 5.9 0.000 0.001 57.161 57.213 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.599 49.647 dbcsr_multiply_generic 2055 12.4 0.115 0.118 37.938 38.084 velocity_verlet 10 3.0 0.002 0.004 36.363 36.399 qs_scf_new_mos 99 7.5 0.001 0.001 33.223 33.367 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.222 33.366 multiply_cannon 2055 13.4 0.224 0.244 31.330 32.443 ot_scf_mini 99 9.5 0.003 0.003 31.557 31.703 multiply_cannon_loop 2055 14.4 1.162 1.186 30.045 31.087 ot_mini 99 10.5 0.001 0.001 18.414 18.569 multiply_cannon_multrec 24660 15.4 7.006 8.844 14.018 15.805 rebuild_ks_matrix 110 8.3 0.000 0.000 13.848 14.028 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.847 14.028 qs_ot_get_derivative 99 11.5 0.001 0.001 12.566 12.716 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.166 12.323 mp_waitall_1 176588 16.5 7.530 10.037 7.530 10.037 multiply_cannon_metrocomm3 24660 15.4 0.072 0.076 5.137 8.013 init_scf_loop 11 6.9 0.000 0.001 7.527 7.534 multiply_cannon_sync_h2d 24660 15.4 6.382 7.420 6.382 7.420 dbcsr_mm_accdrv_process 52282 16.1 5.542 6.442 6.842 7.161 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.523 7.106 apply_single 110 13.6 0.000 0.001 6.523 7.105 qs_ot_get_p 110 10.4 0.001 0.001 6.487 6.688 sum_up_and_integrate 110 10.3 0.053 0.059 6.648 6.661 integrate_v_rspace 110 11.3 0.003 0.003 6.595 6.608 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.209 6.223 calculate_rho_elec 110 8.6 0.040 0.048 6.208 6.223 init_scf_run 11 5.9 0.000 0.001 6.180 6.185 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.180 6.185 ot_diis_step 99 11.5 0.010 0.010 5.800 5.806 prepare_preconditioner 11 7.9 0.000 0.000 5.484 5.504 make_preconditioner 11 8.9 0.000 0.000 5.484 5.504 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.720 5.436 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.071 5.227 make_m2s 4110 13.4 0.057 0.059 4.229 4.699 qs_ot_p2m_diag 48 11.0 0.029 0.045 4.589 4.610 make_images 4110 14.4 0.411 0.470 4.122 4.589 cp_dbcsr_syevd 48 12.0 0.003 0.004 4.119 4.123 density_rs2pw 110 9.6 0.004 0.005 3.285 3.802 pw_transfer 1331 11.6 0.066 0.074 3.633 3.765 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.526 3.656 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.553 3.566 cp_fm_diag_elpa_base 48 14.0 3.505 3.524 3.550 3.562 wfi_extrapolate 11 7.9 0.001 0.001 3.532 3.536 rs_pw_transfer 902 11.9 0.012 0.014 2.963 3.532 grid_integrate_task_list 110 12.3 3.165 3.373 3.165 3.373 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.271 3.350 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.258 3.262 fft_wrap_pw1pw2_140 451 13.1 0.523 0.537 3.021 3.152 calculate_dm_sparse 110 9.5 0.001 0.001 2.968 2.996 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.916 2.989 hybrid_alltoall_any 4261 16.3 0.106 0.451 2.044 2.834 make_images_data 4110 15.4 0.049 0.054 2.314 2.802 fft3d_ps 1111 14.6 1.108 1.329 2.495 2.645 calculate_first_density_matrix 1 7.0 0.000 0.001 2.548 2.550 cp_fm_cholesky_invert 11 10.9 2.528 2.534 2.528 2.534 grid_collocate_task_list 110 9.6 2.096 2.531 2.096 2.531 mp_sum_l 6594 12.7 1.760 2.498 1.760 2.498 potential_pw2rs 110 12.3 0.008 0.009 2.413 2.431 jit_kernel_multiply 11 16.4 0.944 2.100 0.944 2.100 mp_alltoall_d11v 2046 13.8 1.762 2.071 1.762 2.071 acc_transpose_blocks 24660 15.4 0.115 0.120 1.993 2.020 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.963 1.989 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.899 1.901 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.839 1.859 mp_waitany 10164 13.8 1.244 1.840 1.244 1.840 multiply_cannon_metrocomm4 22605 15.4 0.079 0.082 0.769 1.765 mp_allgather_i34 2055 14.4 0.592 1.642 0.592 1.642 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.540 1.553 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.215 0.983 1.542 mp_irecv_dv 57340 16.2 0.640 1.541 0.640 1.541 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.385 1.486 dbcsr_complete_redistribute 325 12.2 0.241 0.305 1.132 1.400 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.576000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.727273, yerr=7.398905 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 665.993216E+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 0.029 0.053 60.400 60.410 qs_mol_dyn_low 1 2.0 0.003 0.004 60.027 60.039 qs_forces 11 3.9 0.003 0.003 59.959 59.960 qs_energies 11 4.9 0.004 0.008 56.729 56.732 scf_env_do_scf 11 5.9 0.001 0.001 48.665 48.666 scf_env_do_scf_inner_loop 99 6.5 0.018 0.035 40.171 40.172 velocity_verlet 10 3.0 0.001 0.002 32.654 32.656 dbcsr_multiply_generic 2055 12.4 0.114 0.137 28.649 28.936 qs_scf_new_mos 99 7.5 0.001 0.001 25.047 25.164 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.047 25.163 ot_scf_mini 99 9.5 0.003 0.003 23.802 23.923 multiply_cannon 2055 13.4 0.212 0.221 22.374 23.505 multiply_cannon_loop 2055 14.4 0.809 0.844 21.306 22.307 ot_mini 99 10.5 0.001 0.001 13.640 13.762 rebuild_ks_matrix 110 8.3 0.000 0.000 12.436 12.615 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.026 12.435 12.615 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.917 11.083 multiply_cannon_multrec 16440 15.4 3.603 4.533 9.797 10.660 mp_waitall_1 139946 16.5 6.917 9.682 6.917 9.682 qs_ot_get_derivative 99 11.5 0.001 0.001 9.206 9.329 init_scf_loop 11 6.9 0.002 0.006 8.461 8.463 multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.420 7.049 prepare_preconditioner 11 7.9 0.000 0.000 6.668 6.687 make_preconditioner 11 8.9 0.001 0.001 6.668 6.687 sum_up_and_integrate 110 10.3 0.061 0.061 6.564 6.579 integrate_v_rspace 110 11.3 0.003 0.003 6.503 6.518 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.957 6.311 dbcsr_mm_accdrv_process 34862 16.1 5.354 5.731 6.037 6.160 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.047 6.068 calculate_rho_elec 110 8.6 0.059 0.059 6.046 6.067 qs_ot_get_p 110 10.4 0.001 0.001 5.360 5.522 init_scf_run 11 5.9 0.001 0.003 5.513 5.514 scf_env_initial_rho_setup 11 6.9 0.002 0.005 5.513 5.514 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.948 5.331 apply_single 110 13.6 0.000 0.000 4.948 5.331 make_m2s 4110 13.4 0.049 0.051 4.163 4.454 ot_diis_step 99 11.5 0.011 0.011 4.405 4.405 density_rs2pw 110 9.6 0.005 0.005 3.097 4.375 make_images 4110 14.4 0.411 0.543 4.050 4.340 rs_pw_transfer 902 11.9 0.010 0.012 2.682 3.961 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.126 3.801 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.738 3.741 multiply_cannon_sync_h2d 16440 15.4 3.196 3.684 3.196 3.684 pw_transfer 1331 11.6 0.065 0.073 3.653 3.670 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.546 3.565 grid_integrate_task_list 110 12.3 3.167 3.407 3.167 3.407 cp_dbcsr_syevd 48 12.0 0.003 0.004 3.348 3.349 fft_wrap_pw1pw2_140 451 13.1 0.641 0.651 3.072 3.088 wfi_extrapolate 11 7.9 0.001 0.001 2.953 2.953 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.824 2.834 cp_fm_diag_elpa_base 48 14.0 2.755 2.788 2.822 2.832 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.822 2.823 make_images_data 4110 15.4 0.046 0.051 2.316 2.691 hybrid_alltoall_any 4261 16.3 0.109 0.387 2.080 2.627 cp_fm_cholesky_invert 11 10.9 2.600 2.605 2.600 2.605 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.502 2.561 mp_waitany 17072 13.8 1.214 2.546 1.214 2.546 calculate_dm_sparse 110 9.5 0.001 0.001 2.512 2.538 multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.901 2.518 grid_collocate_task_list 110 9.6 2.120 2.510 2.120 2.510 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.421 2.487 calculate_first_density_matrix 1 7.0 0.001 0.002 2.465 2.469 mp_irecv_dv 48980 15.7 0.827 2.383 0.827 2.383 fft3d_ps 1111 14.6 1.091 1.121 2.363 2.383 potential_pw2rs 110 12.3 0.011 0.012 2.283 2.290 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.181 0.925 2.200 mp_sum_l 6594 12.7 1.499 2.165 1.499 2.165 qs_energies_init_hamiltonians 11 5.9 0.011 0.020 2.108 2.110 mp_alltoall_d11v 2046 13.8 1.815 2.102 1.815 2.102 dbcsr_complete_redistribute 325 12.2 0.328 0.362 1.431 1.883 cp_fm_upper_to_full 70 14.2 1.387 1.765 1.387 1.765 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.714 1.730 acc_transpose_blocks 16440 15.4 0.079 0.082 1.593 1.648 cp_fm_cholesky_decompose 22 10.9 1.531 1.552 1.531 1.552 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.453 1.465 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.366 1.459 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.994 1.446 mp_allgather_i34 2055 14.4 0.380 1.406 0.380 1.406 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.277 1.286 qs_env_update_s_mstruct 11 6.9 0.023 0.044 1.142 1.219 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.410000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.454545, yerr=9.267378 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 743.485440E+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 0.021 0.035 66.913 66.914 qs_mol_dyn_low 1 2.0 0.003 0.004 66.627 66.637 qs_forces 11 3.9 0.003 0.005 66.555 66.558 qs_energies 11 4.9 0.002 0.009 63.096 63.099 scf_env_do_scf 11 5.9 0.001 0.001 54.701 54.704 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 43.016 43.017 velocity_verlet 10 3.0 0.002 0.006 37.691 37.693 dbcsr_multiply_generic 2055 12.4 0.112 0.118 30.857 31.113 qs_scf_new_mos 99 7.5 0.001 0.001 27.862 27.959 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.861 27.958 ot_scf_mini 99 9.5 0.003 0.003 26.170 26.264 multiply_cannon 2055 13.4 0.240 0.258 23.721 25.099 multiply_cannon_loop 2055 14.4 1.407 1.470 22.270 22.913 ot_mini 99 10.5 0.001 0.001 15.079 15.203 multiply_cannon_multrec 24660 15.4 4.105 6.805 13.020 14.095 rebuild_ks_matrix 110 8.3 0.000 0.000 12.319 12.422 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.319 12.422 init_scf_loop 11 6.9 0.001 0.004 11.643 11.644 qs_ot_get_derivative 99 11.5 0.001 0.002 10.876 10.975 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.856 10.947 prepare_preconditioner 11 7.9 0.000 0.000 9.869 9.884 make_preconditioner 11 8.9 0.000 0.002 9.869 9.884 dbcsr_mm_accdrv_process 52304 16.0 7.775 9.158 8.757 9.714 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.084 9.556 sum_up_and_integrate 110 10.3 0.067 0.071 6.569 6.582 integrate_v_rspace 110 11.3 0.003 0.003 6.501 6.517 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.175 6.188 calculate_rho_elec 110 8.6 0.078 0.082 6.175 6.187 mp_waitall_1 121746 16.5 4.380 6.158 4.380 6.158 qs_ot_get_p 110 10.4 0.001 0.001 5.950 6.093 make_m2s 4110 13.4 0.058 0.062 5.488 5.841 make_images 4110 14.4 0.579 0.702 5.349 5.698 init_scf_run 11 5.9 0.000 0.001 5.588 5.588 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.588 5.588 cp_fm_upper_to_full 70 14.2 3.326 4.840 3.326 4.840 ot_diis_step 99 11.5 0.011 0.012 4.163 4.163 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.070 4.156 apply_single 110 13.6 0.000 0.000 4.069 4.156 qs_ot_p2m_diag 48 11.0 0.055 0.065 4.067 4.085 dbcsr_complete_redistribute 325 12.2 0.423 0.462 2.677 3.809 pw_transfer 1331 11.6 0.066 0.075 3.760 3.795 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.653 3.692 density_rs2pw 110 9.6 0.004 0.004 3.064 3.586 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.516 3.562 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.484 3.484 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.382 3.438 grid_integrate_task_list 110 12.3 3.272 3.437 3.272 3.437 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.142 3.267 fft_wrap_pw1pw2_140 451 13.1 0.668 0.688 3.143 3.182 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.499 3.108 hybrid_alltoall_any 4261 16.3 0.124 0.466 2.328 3.088 make_images_data 4110 15.4 0.049 0.053 2.725 3.068 wfi_extrapolate 11 7.9 0.001 0.001 3.033 3.033 calculate_dm_sparse 110 9.5 0.001 0.001 2.987 3.021 rs_pw_transfer 902 11.9 0.010 0.011 2.473 3.008 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.929 2.938 cp_fm_diag_elpa_base 48 14.0 2.779 2.841 2.926 2.936 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.776 2.877 mp_alltoall_i22 605 13.7 1.664 2.863 1.664 2.863 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.824 2.826 cp_fm_cholesky_invert 11 10.9 2.668 2.676 2.668 2.676 multiply_cannon_sync_h2d 24660 15.4 2.382 2.556 2.382 2.556 acc_transpose_blocks 24660 15.4 0.110 0.112 2.420 2.534 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.461 2.509 grid_collocate_task_list 110 9.6 2.222 2.490 2.222 2.490 calculate_first_density_matrix 1 7.0 0.000 0.002 2.452 2.456 fft3d_ps 1111 14.6 1.085 1.123 2.413 2.432 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.300 2.302 potential_pw2rs 110 12.3 0.013 0.013 2.191 2.200 mp_alltoall_d11v 2046 13.8 1.770 2.198 1.770 2.198 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.810 1.849 cp_fm_cholesky_decompose 22 10.9 1.686 1.744 1.686 1.744 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.706 1.718 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.005 1.611 1.707 mp_allgather_i34 2055 14.4 0.532 1.638 0.532 1.638 mp_sum_l 6594 12.7 0.971 1.625 0.971 1.625 mp_waitany 13376 13.8 1.115 1.617 1.115 1.617 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.542 1.560 acc_transpose_blocks_sync 73980 16.4 1.412 1.519 1.412 1.519 multiply_cannon_metrocomm4 20550 15.4 0.061 0.064 0.843 1.422 rs_pw_transfer_RS2PW_140 121 11.5 0.167 0.176 0.862 1.397 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.232 1.343 mp_irecv_dv 62702 16.1 0.739 1.343 0.739 1.343 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.914000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=702.545455, yerr=12.331509 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 853.663744E+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 0.015 0.033 56.885 56.886 qs_mol_dyn_low 1 2.0 0.003 0.004 56.595 56.605 qs_forces 11 3.9 0.003 0.003 56.526 56.528 qs_energies 11 4.9 0.001 0.001 52.787 52.793 scf_env_do_scf 11 5.9 0.000 0.001 44.383 44.384 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 36.398 36.399 velocity_verlet 10 3.0 0.002 0.002 32.285 32.288 dbcsr_multiply_generic 2055 12.4 0.104 0.109 23.423 23.570 qs_scf_new_mos 99 7.5 0.001 0.001 21.103 21.149 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.103 21.149 ot_scf_mini 99 9.5 0.002 0.002 19.852 19.877 multiply_cannon 2055 13.4 0.237 0.245 17.686 19.185 multiply_cannon_loop 2055 14.4 0.601 0.621 16.399 16.768 rebuild_ks_matrix 110 8.3 0.000 0.000 12.104 12.125 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.104 12.124 ot_mini 99 10.5 0.001 0.001 10.932 10.950 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.732 10.751 multiply_cannon_multrec 8220 15.4 3.197 4.339 7.589 8.478 init_scf_loop 11 6.9 0.000 0.000 7.927 7.929 mp_waitall_1 103326 16.6 5.992 7.480 5.992 7.480 qs_ot_get_derivative 99 11.5 0.001 0.001 7.217 7.240 sum_up_and_integrate 110 10.3 0.080 0.082 6.645 6.656 integrate_v_rspace 110 11.3 0.003 0.003 6.565 6.575 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.448 6.462 calculate_rho_elec 110 8.6 0.115 0.115 6.448 6.461 prepare_preconditioner 11 7.9 0.000 0.000 6.214 6.219 make_preconditioner 11 8.9 0.000 0.000 6.214 6.219 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.786 5.861 init_scf_run 11 5.9 0.000 0.001 5.226 5.226 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.226 5.226 dbcsr_mm_accdrv_process 17442 15.9 3.076 4.134 4.255 5.177 qs_ot_get_p 110 10.4 0.001 0.001 4.947 4.971 make_m2s 4110 13.4 0.038 0.039 4.345 4.628 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.019 4.544 make_images 4110 14.4 0.652 0.712 4.217 4.501 pw_transfer 1331 11.6 0.066 0.072 4.028 4.044 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.920 3.941 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.738 3.777 apply_single 110 13.6 0.000 0.000 3.737 3.777 ot_diis_step 99 11.5 0.012 0.013 3.692 3.692 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.534 3.539 grid_integrate_task_list 110 12.3 3.359 3.509 3.359 3.509 density_rs2pw 110 9.6 0.004 0.004 3.124 3.497 fft_wrap_pw1pw2_140 451 13.1 0.835 0.846 3.368 3.395 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.193 3.194 cp_fm_cholesky_invert 11 10.9 2.981 2.985 2.981 2.985 wfi_extrapolate 11 7.9 0.001 0.001 2.834 2.834 hybrid_alltoall_any 4261 16.3 0.200 0.856 2.328 2.793 rs_pw_transfer 902 11.9 0.010 0.010 2.308 2.702 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.691 2.694 make_images_data 4110 15.4 0.041 0.047 2.326 2.687 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.622 2.630 cp_fm_diag_elpa_base 48 14.0 2.564 2.586 2.620 2.628 grid_collocate_task_list 110 9.6 2.317 2.572 2.317 2.572 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.548 2.550 calculate_dm_sparse 110 9.5 0.001 0.001 2.477 2.515 fft3d_ps 1111 14.6 1.129 1.157 2.462 2.477 multiply_cannon_sync_h2d 8220 15.4 2.377 2.447 2.377 2.447 calculate_first_density_matrix 1 7.0 0.000 0.000 2.289 2.290 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.175 2.189 potential_pw2rs 110 12.3 0.015 0.016 2.162 2.167 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.096 2.127 mp_alltoall_d11v 2046 13.8 1.790 2.083 1.790 2.083 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.779 1.989 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.915 1.931 cp_fm_cholesky_decompose 22 10.9 1.755 1.769 1.755 1.769 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.703 1.705 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.515 1.638 dbcsr_complete_redistribute 325 12.2 0.555 0.591 1.514 1.610 mp_allgather_i34 2055 14.4 0.460 1.591 0.460 1.591 mp_waitany 9240 13.8 1.092 1.516 1.092 1.516 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.436 1.447 acc_transpose_blocks 8220 15.4 0.039 0.040 1.362 1.388 qs_create_task_list 11 7.9 0.000 0.000 1.218 1.323 generate_qs_task_list 11 8.9 0.376 0.443 1.218 1.322 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.277 1.307 rs_pw_transfer_RS2PW_140 121 11.5 0.163 0.167 0.814 1.220 jit_kernel_multiply 7 15.6 0.871 1.215 0.871 1.215 rs_gather_matrices 110 12.3 0.327 0.372 0.952 1.178 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.886000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=805.000000, yerr=14.116399 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 1.370132E+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 0.017 0.040 88.320 88.320 qs_mol_dyn_low 1 2.0 0.003 0.004 88.007 88.017 qs_forces 11 3.9 0.003 0.004 87.935 87.936 qs_energies 11 4.9 0.001 0.001 83.739 83.742 scf_env_do_scf 11 5.9 0.000 0.001 73.689 73.690 velocity_verlet 10 3.0 0.002 0.005 56.298 56.304 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 45.191 45.193 dbcsr_multiply_generic 2055 12.4 0.126 0.132 29.362 29.471 init_scf_loop 11 6.9 0.000 0.000 28.426 28.429 qs_scf_new_mos 99 7.5 0.001 0.001 26.776 26.807 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.775 26.807 prepare_preconditioner 11 7.9 0.000 0.000 26.393 26.400 make_preconditioner 11 8.9 0.000 0.000 26.393 26.400 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.467 25.881 ot_scf_mini 99 9.5 0.002 0.002 24.996 25.023 multiply_cannon 2055 13.4 0.337 0.373 22.323 23.064 multiply_cannon_loop 2055 14.4 0.831 0.858 20.549 20.824 cp_fm_upper_to_full 70 14.2 12.902 18.564 12.902 18.564 rebuild_ks_matrix 110 8.3 0.000 0.000 14.229 14.263 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.228 14.263 ot_mini 99 10.5 0.001 0.001 14.053 14.081 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.873 12.905 dbcsr_complete_redistribute 325 12.2 1.007 1.037 7.468 10.923 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.466 9.919 multiply_cannon_multrec 8220 15.4 4.065 4.204 9.736 9.860 qs_ot_get_derivative 99 11.5 0.001 0.001 9.486 9.512 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.910 9.332 mp_alltoall_i22 605 13.7 5.551 9.035 5.551 9.035 mp_waitall_1 84994 16.7 7.418 8.228 7.418 8.228 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.789 7.825 calculate_rho_elec 110 8.6 0.225 0.226 7.789 7.825 sum_up_and_integrate 110 10.3 0.150 0.151 7.398 7.411 integrate_v_rspace 110 11.3 0.004 0.004 7.248 7.261 make_m2s 4110 13.4 0.043 0.043 5.325 5.812 init_scf_run 11 5.9 0.000 0.001 5.760 5.760 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.759 5.760 dbcsr_mm_accdrv_process 11614 15.7 3.991 4.652 5.524 5.747 qs_ot_get_p 110 10.4 0.001 0.001 5.667 5.698 make_images 4110 14.4 0.890 0.946 5.138 5.624 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.712 5.182 apply_single 110 13.6 0.000 0.000 4.712 5.182 cp_fm_cholesky_invert 11 10.9 5.105 5.109 5.105 5.109 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.772 5.094 pw_transfer 1331 11.6 0.075 0.076 5.014 5.026 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.897 4.909 ot_diis_step 99 11.5 0.015 0.015 4.552 4.552 fft_wrap_pw1pw2_140 451 13.1 1.332 1.338 4.270 4.281 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.089 4.095 density_rs2pw 110 9.6 0.004 0.004 3.759 3.839 grid_integrate_task_list 110 12.3 3.720 3.783 3.720 3.783 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.681 3.683 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.568 3.569 hybrid_alltoall_any 4261 16.3 0.263 0.562 2.794 3.535 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.004 3.463 make_images_data 4110 15.4 0.045 0.047 2.770 3.374 wfi_extrapolate 11 7.9 0.001 0.001 3.337 3.337 calculate_dm_sparse 110 9.5 0.001 0.001 3.146 3.176 multiply_cannon_sync_h2d 8220 15.4 3.110 3.143 3.110 3.143 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.975 2.976 cp_fm_diag_elpa_base 48 14.0 2.425 2.633 2.973 2.973 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.891 2.892 fft3d_ps 1111 14.6 1.300 1.308 2.831 2.848 grid_collocate_task_list 110 9.6 2.705 2.784 2.705 2.784 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.645 2.659 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.402 2.421 potential_pw2rs 110 12.3 0.021 0.022 2.395 2.398 rs_pw_transfer 902 11.9 0.010 0.011 2.309 2.368 calculate_first_density_matrix 1 7.0 0.000 0.000 2.302 2.302 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.180 2.244 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.102 2.179 mp_alltoall_d11v 2046 13.8 1.973 2.072 1.973 2.072 cp_fm_cholesky_decompose 22 10.9 1.964 1.987 1.964 1.987 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.956 1.959 qs_create_task_list 11 7.9 0.001 0.001 1.883 1.931 generate_qs_task_list 11 8.9 0.730 0.785 1.883 1.930 acc_transpose_blocks 8220 15.4 0.040 0.041 1.738 1.793 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.742 1.778 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.320000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1238.636364, yerr=45.709105 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/15/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 1.086553E+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 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 630.583296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 57688. MP_Allreduce 11097 796. MP_Sync 86 MP_Alltoall 2210 1953887. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.100 206.682 206.683 qs_mol_dyn_low 1 2.0 0.004 0.009 205.935 205.959 qs_forces 11 3.9 0.005 0.005 205.845 205.846 qs_energies 11 4.9 0.001 0.001 200.208 200.232 scf_env_do_scf 11 5.9 0.001 0.001 183.622 183.626 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 163.162 163.164 dbcsr_multiply_generic 2485 12.5 0.176 0.180 124.866 125.594 velocity_verlet 10 3.0 0.001 0.002 123.729 123.730 qs_scf_new_mos 116 7.6 0.001 0.001 123.265 123.512 qs_scf_loop_do_ot 116 8.6 0.001 0.001 123.265 123.511 ot_scf_mini 116 9.6 0.003 0.003 116.563 116.807 multiply_cannon 2485 13.5 0.237 0.245 100.954 103.341 multiply_cannon_loop 2485 14.5 2.367 2.438 98.801 101.169 ot_mini 116 10.6 0.001 0.001 65.644 65.930 multiply_cannon_multrec 59640 15.5 31.806 33.890 41.399 43.644 qs_ot_get_derivative 116 11.6 0.001 0.003 40.902 41.212 rebuild_ks_matrix 127 8.3 0.001 0.001 33.550 33.926 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.029 33.549 33.925 mp_waitall_1 264810 16.5 28.698 32.680 28.698 32.680 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.072 30.407 qs_ot_get_p 127 10.4 0.001 0.001 28.731 29.222 multiply_cannon_sync_h2d 59640 15.5 26.094 28.074 26.094 28.074 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.259 25.177 apply_single 127 13.6 0.001 0.001 24.259 25.177 ot_diis_step 116 11.6 0.007 0.008 24.473 24.474 qs_ot_p2m_diag 82 11.4 0.078 0.091 22.114 22.195 init_scf_loop 11 6.9 0.000 0.001 20.386 20.387 cp_dbcsr_syevd 82 12.4 0.005 0.005 19.379 19.380 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.128 19.335 multiply_cannon_metrocomm3 59640 15.5 0.117 0.123 16.257 18.226 cp_fm_diag_elpa 82 13.4 0.000 0.001 16.467 16.505 cp_fm_diag_elpa_base 82 14.4 16.401 16.452 16.463 16.502 prepare_preconditioner 11 7.9 0.000 0.000 15.773 15.831 make_preconditioner 11 8.9 0.000 0.000 15.773 15.831 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.014 15.213 sum_up_and_integrate 127 10.3 0.088 0.104 14.095 14.109 integrate_v_rspace 127 11.3 0.004 0.005 14.007 14.024 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.797 13.999 calculate_rho_elec 127 8.7 0.046 0.064 13.797 13.999 make_m2s 4970 13.5 0.103 0.113 13.679 13.990 make_images 4970 14.5 0.396 0.416 13.502 13.828 init_scf_run 11 5.9 0.000 0.001 12.424 12.425 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.424 12.425 mp_sum_l 7884 12.9 9.040 10.447 9.040 10.447 density_rs2pw 127 9.7 0.006 0.007 7.018 10.305 dbcsr_mm_accdrv_process 123452 16.2 4.614 4.797 9.170 9.753 wfi_extrapolate 11 7.9 0.001 0.001 9.176 9.176 cp_fm_cholesky_invert 11 10.9 8.996 9.004 8.996 9.004 rs_pw_transfer 1038 11.9 0.016 0.019 5.680 8.978 multiply_cannon_metrocomm1 59640 15.5 0.095 0.099 6.051 8.914 calculate_dm_sparse 127 9.5 0.001 0.001 8.517 8.601 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.384 8.563 qs_ot_get_orbitals 116 10.6 0.001 0.001 8.112 8.214 pw_transfer 1535 11.6 0.074 0.092 7.702 7.872 make_images_data 4970 15.5 0.069 0.075 6.715 7.688 fft_wrap_pw1pw2 1281 12.7 0.011 0.014 7.501 7.666 grid_integrate_task_list 127 12.3 6.998 7.558 6.998 7.558 hybrid_alltoall_any 5155 16.4 0.295 2.257 5.889 7.219 fft_wrap_pw1pw2_140 519 13.2 1.273 1.319 6.580 6.751 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.005 6.645 6.656 mp_waitany 15900 13.9 2.724 5.986 2.724 5.986 grid_collocate_task_list 127 9.7 4.627 5.903 4.627 5.903 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.781 5.897 mp_alltoall_d11v 2401 14.1 4.325 5.814 4.325 5.814 fft3d_ps 1281 14.7 2.119 2.767 5.273 5.601 rs_pw_transfer_RS2PW_140 138 11.5 0.280 0.298 2.157 5.458 cp_fm_cholesky_decompose 22 10.9 4.590 4.604 4.590 4.604 potential_pw2rs 127 12.3 0.009 0.010 4.533 4.550 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.683000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.181818, yerr=5.765385 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/16/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 2.200017E+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 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 840.323072E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132587E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702166E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473827979536 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57636. MP_Allreduce 11185 956. MP_Sync 88 MP_Alltoall 1983 4900229. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.036 191.344 191.346 qs_mol_dyn_low 1 2.0 0.003 0.004 190.994 191.009 qs_forces 11 3.9 0.004 0.005 190.901 190.903 qs_energies 11 4.9 0.001 0.001 184.042 184.053 scf_env_do_scf 11 5.9 0.001 0.001 167.685 167.695 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 134.836 134.839 velocity_verlet 10 3.0 0.001 0.002 120.868 120.870 dbcsr_multiply_generic 2529 12.6 0.190 0.196 98.112 99.193 qs_scf_new_mos 118 7.6 0.001 0.001 94.619 95.181 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.618 95.180 ot_scf_mini 118 9.6 0.004 0.004 89.774 90.399 multiply_cannon 2529 13.6 0.511 0.569 77.949 82.667 multiply_cannon_loop 2529 14.6 1.574 1.633 74.506 77.110 ot_mini 118 10.6 0.001 0.001 50.461 51.009 mp_waitall_1 216598 16.6 23.828 38.661 23.828 38.661 multiply_cannon_multrec 30348 15.6 21.376 25.843 31.975 36.873 rebuild_ks_matrix 129 8.3 0.001 0.001 33.317 34.014 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 33.317 34.013 init_scf_loop 11 6.9 0.000 0.000 32.760 32.761 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.958 30.596 qs_ot_get_derivative 118 11.6 0.001 0.002 28.374 29.002 multiply_cannon_metrocomm3 30348 15.6 0.097 0.102 15.520 28.676 prepare_preconditioner 11 7.9 0.000 0.000 28.397 28.457 make_preconditioner 11 8.9 0.000 0.000 28.397 28.457 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.089 27.607 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.182 23.283 apply_single 129 13.6 0.001 0.001 22.181 23.283 ot_diis_step 118 11.6 0.015 0.015 21.911 21.914 qs_ot_get_p 129 10.4 0.001 0.001 21.140 21.879 multiply_cannon_sync_h2d 30348 15.6 18.320 20.625 18.320 20.625 cp_fm_cholesky_invert 11 10.9 16.598 16.610 16.598 16.610 qs_ot_p2m_diag 84 11.4 0.190 0.219 16.199 16.232 make_m2s 5058 13.6 0.092 0.098 14.215 15.965 make_images 5058 14.6 1.187 1.396 14.004 15.752 cp_dbcsr_syevd 84 12.4 0.006 0.006 14.991 14.991 sum_up_and_integrate 129 10.3 0.117 0.134 14.786 14.816 integrate_v_rspace 129 11.3 0.004 0.004 14.669 14.702 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.205 14.238 calculate_rho_elec 129 8.7 0.090 0.106 14.205 14.238 cp_fm_diag_elpa 84 13.4 0.001 0.001 11.808 11.842 cp_fm_diag_elpa_base 84 14.4 11.548 11.652 11.802 11.831 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 11.338 11.791 init_scf_run 11 5.9 0.000 0.001 11.546 11.547 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.545 11.547 multiply_cannon_metrocomm4 27819 15.6 0.108 0.120 3.839 10.827 dbcsr_mm_accdrv_process 62758 16.2 5.416 6.340 10.044 10.613 mp_irecv_dv 70084 16.3 3.630 10.428 3.630 10.428 make_images_data 5058 15.6 0.069 0.080 8.345 10.424 hybrid_alltoall_any 5245 16.5 0.355 1.541 7.094 10.086 density_rs2pw 129 9.7 0.007 0.008 7.460 9.969 pw_transfer 1559 11.6 0.087 0.099 8.792 8.838 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 8.565 8.612 wfi_extrapolate 11 7.9 0.001 0.001 8.407 8.407 rs_pw_transfer 1054 12.0 0.015 0.017 5.706 8.229 fft_wrap_pw1pw2_140 527 13.2 1.347 1.365 7.590 7.656 grid_integrate_task_list 129 12.3 7.262 7.614 7.262 7.614 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.233 7.039 cp_fm_cholesky_decompose 22 10.9 6.874 6.969 6.874 6.969 calculate_dm_sparse 129 9.5 0.001 0.001 6.516 6.664 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.135 6.146 mp_sum_l 8016 12.9 4.135 6.135 4.135 6.135 grid_collocate_task_list 129 9.7 4.819 6.029 4.819 6.029 fft3d_ps 1301 14.7 2.834 2.990 5.848 5.888 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.396 5.480 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.260 5.452 mp_allgather_i34 2529 14.6 1.945 5.073 1.945 5.073 mp_waitany 11836 13.9 2.513 4.991 2.513 4.991 potential_pw2rs 129 12.3 0.016 0.019 4.939 4.954 mp_alltoall_d11v 2429 14.1 4.125 4.913 4.125 4.913 rs_pw_transfer_RS2PW_140 140 11.5 0.353 0.376 2.113 4.604 mp_sum_d 4509 12.1 2.628 4.043 2.628 4.043 dbcsr_complete_redistribute 397 12.7 0.774 0.861 3.136 3.994 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.346000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=799.818182, yerr=2.822577 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 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 11444707676160 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 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 963.100672E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+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 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58221. MP_Allreduce 11080 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.049 175.597 175.599 qs_mol_dyn_low 1 2.0 0.003 0.004 175.117 175.139 qs_forces 11 3.9 0.004 0.004 175.019 175.024 qs_energies 11 4.9 0.002 0.009 168.364 168.375 scf_env_do_scf 11 5.9 0.001 0.001 152.709 152.711 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.913 117.913 velocity_verlet 10 3.0 0.002 0.003 112.027 112.029 dbcsr_multiply_generic 2485 12.5 0.178 0.183 81.150 82.225 qs_scf_new_mos 116 7.6 0.001 0.001 79.713 80.091 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.712 80.090 ot_scf_mini 116 9.6 0.003 0.004 75.555 75.974 multiply_cannon 2485 13.5 0.500 0.526 61.309 65.557 multiply_cannon_loop 2485 14.5 1.112 1.180 58.633 61.118 ot_mini 116 10.6 0.001 0.001 42.123 42.531 init_scf_loop 11 6.9 0.001 0.005 34.699 34.700 mp_waitall_1 169034 16.6 24.754 34.425 24.754 34.425 rebuild_ks_matrix 127 8.3 0.001 0.001 30.743 31.210 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 30.742 31.210 prepare_preconditioner 11 7.9 0.000 0.000 30.638 30.679 make_preconditioner 11 8.9 0.000 0.001 30.638 30.679 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.265 29.641 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.618 28.046 multiply_cannon_multrec 19880 15.5 12.933 16.154 22.162 25.375 multiply_cannon_metrocomm3 19880 15.5 0.061 0.064 15.249 24.612 qs_ot_get_derivative 116 11.6 0.001 0.002 22.617 23.036 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.650 20.557 apply_single 127 13.6 0.001 0.001 19.650 20.556 ot_diis_step 116 11.6 0.018 0.018 19.396 19.397 qs_ot_get_p 127 10.4 0.001 0.001 18.906 19.357 make_m2s 4970 13.5 0.080 0.085 14.862 15.579 multiply_cannon_sync_h2d 19880 15.5 13.471 15.374 13.471 15.374 make_images 4970 14.5 1.144 1.250 14.630 15.346 qs_ot_p2m_diag 82 11.4 0.262 0.268 14.686 14.695 sum_up_and_integrate 127 10.3 0.131 0.144 14.568 14.596 integrate_v_rspace 127 11.3 0.004 0.005 14.437 14.469 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.432 14.466 calculate_rho_elec 127 8.7 0.131 0.146 14.432 14.465 cp_fm_cholesky_invert 11 10.9 14.296 14.305 14.296 14.305 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.638 13.639 init_scf_run 11 5.9 0.000 0.001 10.544 10.544 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.544 10.544 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.507 10.527 cp_fm_diag_elpa_base 82 14.4 10.099 10.258 10.503 10.524 make_images_data 4970 15.5 0.063 0.073 9.019 10.147 multiply_cannon_metrocomm4 17395 15.5 0.064 0.074 3.498 9.541 density_rs2pw 127 9.7 0.006 0.007 7.160 9.419 hybrid_alltoall_any 5155 16.4 0.448 2.038 7.721 9.390 mp_irecv_dv 49801 16.2 3.372 9.287 3.372 9.287 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.886 9.192 pw_transfer 1535 11.6 0.086 0.103 8.846 8.942 dbcsr_mm_accdrv_process 41158 16.2 5.579 5.894 8.689 8.808 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 8.623 8.723 fft_wrap_pw1pw2_140 519 13.2 1.409 1.435 7.635 7.748 grid_integrate_task_list 127 12.3 7.234 7.669 7.234 7.669 wfi_extrapolate 11 7.9 0.001 0.001 7.493 7.493 rs_pw_transfer 1038 11.9 0.014 0.014 5.195 7.448 cp_fm_cholesky_decompose 22 10.9 7.259 7.277 7.259 7.277 cp_fm_upper_to_full 104 14.8 5.648 7.161 5.648 7.161 dbcsr_complete_redistribute 393 12.7 1.171 1.196 4.615 6.341 fft3d_ps 1281 14.7 2.725 2.949 5.754 5.828 calculate_dm_sparse 127 9.5 0.001 0.001 5.748 5.824 grid_collocate_task_list 127 9.7 4.938 5.765 4.938 5.765 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.467 5.475 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.539 5.204 mp_alltoall_d11v 2401 14.1 4.415 5.190 4.415 5.190 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.443 5.163 potential_pw2rs 127 12.3 0.021 0.024 4.731 4.746 mp_waitany 11660 13.9 2.375 4.712 2.375 4.712 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.559 4.702 mp_sum_l 7884 12.9 3.178 4.457 3.178 4.457 mp_allgather_i34 2485 14.5 1.183 4.441 1.183 4.441 rs_pw_transfer_RS2PW_140 138 11.5 0.328 0.350 1.940 4.178 transfer_fm_to_dbcsr 11 9.9 0.018 0.023 2.353 4.026 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.945 3.982 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.815 3.818 mp_alltoall_i22 712 14.1 1.939 3.783 1.939 3.783 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.621 3.660 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.599000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=915.454545, yerr=11.211712 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 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 1963542011904 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 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 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 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.150149E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58304. MP_Allreduce 11065 1083. MP_Sync 86 MP_Alltoall 1700 12496386. 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 0.016 0.033 204.555 204.556 qs_mol_dyn_low 1 2.0 0.003 0.004 204.170 204.185 qs_forces 11 3.9 0.004 0.004 204.061 204.066 qs_energies 11 4.9 0.001 0.001 196.674 196.686 scf_env_do_scf 11 5.9 0.001 0.001 179.221 179.227 velocity_verlet 10 3.0 0.002 0.002 133.199 133.202 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 127.329 127.330 qs_scf_new_mos 116 7.6 0.001 0.001 88.511 88.834 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.511 88.834 ot_scf_mini 116 9.6 0.003 0.003 83.884 84.230 dbcsr_multiply_generic 2485 12.5 0.188 0.195 82.655 83.498 multiply_cannon 2485 13.5 0.548 0.584 56.283 58.748 multiply_cannon_loop 2485 14.5 1.789 1.900 52.127 54.085 init_scf_loop 11 6.9 0.000 0.000 51.762 51.764 prepare_preconditioner 11 7.9 0.000 0.000 47.498 47.524 make_preconditioner 11 8.9 0.000 0.000 47.498 47.524 make_full_inverse_cholesky 11 9.9 0.010 0.023 41.110 46.168 ot_mini 116 10.6 0.001 0.001 44.817 45.144 multiply_cannon_multrec 29820 15.5 13.203 18.639 25.963 31.073 rebuild_ks_matrix 127 8.3 0.001 0.001 30.719 31.054 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 30.718 31.053 mp_waitall_1 146592 16.7 19.096 29.466 19.096 29.466 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.620 27.905 qs_ot_get_derivative 116 11.6 0.001 0.002 25.215 25.556 qs_ot_get_p 127 10.4 0.001 0.001 25.000 25.345 make_m2s 4970 13.5 0.094 0.097 21.400 22.359 make_images 4970 14.5 1.919 2.275 21.097 22.056 qs_ot_p2m_diag 82 11.4 0.338 0.385 20.345 20.416 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.963 19.596 apply_single 127 13.6 0.001 0.001 18.963 19.596 cp_fm_cholesky_invert 11 10.9 19.487 19.497 19.487 19.497 ot_diis_step 116 11.6 0.017 0.018 19.459 19.461 cp_dbcsr_syevd 82 12.4 0.005 0.006 18.692 18.694 cp_fm_upper_to_full 104 14.8 11.694 17.186 11.694 17.186 multiply_cannon_metrocomm3 29820 15.5 0.049 0.052 6.919 17.145 sum_up_and_integrate 127 10.3 0.139 0.151 15.462 15.484 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.409 15.460 calculate_rho_elec 127 8.7 0.174 0.190 15.409 15.460 integrate_v_rspace 127 11.3 0.004 0.004 15.322 15.350 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.976 14.995 cp_fm_diag_elpa_base 82 14.4 13.936 14.284 14.970 14.987 dbcsr_complete_redistribute 393 12.7 1.501 1.631 9.243 13.095 make_images_data 4970 15.5 0.065 0.071 11.536 13.071 dbcsr_mm_accdrv_process 61748 16.2 8.366 9.104 12.337 12.868 hybrid_alltoall_any 5155 16.4 0.527 2.200 10.364 11.797 multiply_cannon_sync_h2d 29820 15.5 10.373 11.684 10.373 11.684 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.797 11.654 init_scf_run 11 5.9 0.000 0.001 11.425 11.427 scf_env_initial_rho_setup 11 6.9 0.004 0.004 11.425 11.426 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.720 10.960 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.365 10.099 pw_transfer 1535 11.6 0.086 0.099 9.390 9.493 cp_fm_cholesky_decompose 22 10.9 9.380 9.451 9.380 9.451 mp_alltoall_i22 712 14.1 5.600 9.419 5.600 9.419 density_rs2pw 127 9.7 0.006 0.006 7.814 9.378 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.165 9.269 wfi_extrapolate 11 7.9 0.001 0.001 8.281 8.281 fft_wrap_pw1pw2_140 519 13.2 1.547 1.574 8.049 8.170 grid_integrate_task_list 127 12.3 7.432 8.057 7.432 8.057 multiply_cannon_metrocomm4 24850 15.5 0.083 0.095 2.882 7.609 rs_pw_transfer 1038 11.9 0.013 0.014 5.984 7.603 mp_irecv_dv 75445 16.2 2.728 7.336 2.728 7.336 calculate_dm_sparse 127 9.5 0.001 0.001 6.342 6.421 fft3d_ps 1281 14.7 2.814 2.911 6.112 6.203 mp_alltoall_d11v 2401 14.1 5.318 6.132 5.318 6.132 grid_collocate_task_list 127 9.7 5.099 5.876 5.099 5.876 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.589 5.646 potential_pw2rs 127 12.3 0.023 0.023 5.244 5.279 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.814 4.912 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.477 4.545 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.456 4.529 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.448 4.452 mp_sum_l 7884 12.9 3.054 4.142 3.054 4.142 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=204.556000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1088.181818, yerr=18.294650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.508749E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58203. MP_Allreduce 11082 1166. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.031 173.756 173.758 qs_mol_dyn_low 1 2.0 0.003 0.004 173.361 173.376 qs_forces 11 3.9 0.004 0.004 173.258 173.262 qs_energies 11 4.9 0.001 0.001 165.651 165.660 scf_env_do_scf 11 5.9 0.001 0.001 148.119 148.125 velocity_verlet 10 3.0 0.006 0.006 113.711 113.715 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 112.207 112.208 qs_scf_new_mos 117 7.6 0.001 0.001 73.207 73.309 qs_scf_loop_do_ot 117 8.6 0.001 0.001 73.206 73.308 dbcsr_multiply_generic 2507 12.6 0.223 0.237 72.151 72.430 ot_scf_mini 117 9.6 0.003 0.004 68.773 68.870 multiply_cannon 2507 13.6 0.562 0.583 53.179 56.677 multiply_cannon_loop 2507 14.6 0.800 0.841 50.202 50.894 ot_mini 117 10.6 0.001 0.001 37.614 37.695 init_scf_loop 11 6.9 0.000 0.000 35.758 35.759 prepare_preconditioner 11 7.9 0.000 0.000 31.813 31.851 make_preconditioner 11 8.9 0.000 0.000 31.813 31.851 mp_waitall_1 125778 16.7 24.802 31.252 24.802 31.252 rebuild_ks_matrix 128 8.3 0.001 0.001 30.123 30.218 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 30.122 30.218 make_full_inverse_cholesky 11 9.9 0.015 0.024 29.721 30.008 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.334 27.422 multiply_cannon_multrec 10028 15.6 10.417 14.490 17.939 20.978 qs_ot_get_derivative 117 11.6 0.002 0.002 20.616 20.710 multiply_cannon_metrocomm3 10028 15.6 0.025 0.026 12.402 19.464 qs_ot_get_p 128 10.4 0.001 0.001 18.449 18.557 cp_fm_cholesky_invert 11 10.9 18.162 18.168 18.162 18.168 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 16.981 17.145 apply_single 128 13.6 0.001 0.001 16.981 17.145 ot_diis_step 117 11.6 0.020 0.020 16.923 16.924 make_m2s 5014 13.6 0.067 0.069 15.082 15.926 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.645 15.669 calculate_rho_elec 128 8.7 0.259 0.269 15.645 15.668 make_images 5014 14.6 2.185 2.611 14.777 15.621 sum_up_and_integrate 128 10.3 0.182 0.191 15.170 15.218 integrate_v_rspace 128 11.3 0.004 0.004 14.988 15.045 qs_ot_p2m_diag 83 11.4 0.496 0.501 14.606 14.622 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.423 13.424 multiply_cannon_sync_h2d 10028 15.6 10.893 11.189 10.893 11.189 init_scf_run 11 5.9 0.000 0.001 10.683 10.683 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.683 10.683 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.487 10.498 cp_fm_diag_elpa_base 83 14.4 10.242 10.327 10.483 10.493 make_images_data 5014 15.6 0.056 0.066 8.651 10.001 hybrid_alltoall_any 5200 16.5 0.849 3.798 8.458 9.891 pw_transfer 1547 11.6 0.087 0.096 9.606 9.627 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.382 9.414 fft_wrap_pw1pw2_140 523 13.2 1.914 1.948 8.274 8.301 grid_integrate_task_list 128 12.3 7.761 8.239 7.761 8.239 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.120 8.186 cp_fm_cholesky_decompose 22 10.9 7.962 8.124 7.962 8.124 density_rs2pw 128 9.7 0.006 0.006 7.064 7.968 dbcsr_mm_accdrv_process 20762 16.1 3.257 4.421 7.170 7.843 wfi_extrapolate 11 7.9 0.001 0.001 7.488 7.488 multiply_cannon_metrocomm1 10028 15.6 0.029 0.030 4.469 7.258 grid_collocate_task_list 128 9.7 5.472 6.189 5.472 6.189 calculate_dm_sparse 128 9.5 0.001 0.001 6.088 6.163 fft3d_ps 1291 14.7 2.763 2.836 5.859 5.890 mp_alltoall_d11v 2415 14.1 5.084 5.770 5.084 5.770 dbcsr_complete_redistribute 395 12.7 2.119 2.225 5.256 5.648 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.278 5.313 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 5.296 5.298 rs_pw_transfer 1046 11.9 0.012 0.013 4.304 5.228 mp_allgather_i34 2507 14.6 1.140 4.674 1.140 4.674 potential_pw2rs 128 12.3 0.027 0.027 4.512 4.531 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.191 4.227 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.571 3.857 multiply_cannon_metrocomm4 7521 15.6 0.025 0.029 1.743 3.748 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.693 3.707 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.376 3.687 mp_irecv_dv 28860 15.9 1.705 3.685 1.705 3.685 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.593 3.659 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.571 3.608 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.490 3.555 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.758000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1425.181818, yerr=18.823671 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/20/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 11.606413E+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 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.196834E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342275E+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 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108580288 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 59150. MP_Allreduce 11080 1504. MP_Sync 86 MP_Alltoall 1700 36954383. 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 0.024 0.042 294.213 294.216 qs_mol_dyn_low 1 2.0 0.003 0.004 293.639 293.683 qs_forces 11 3.9 0.005 0.005 293.538 293.544 qs_energies 11 4.9 0.001 0.001 284.074 284.086 scf_env_do_scf 11 5.9 0.001 0.001 261.291 261.300 velocity_verlet 10 3.0 0.002 0.002 211.881 211.891 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 137.880 137.884 init_scf_loop 11 6.9 0.000 0.000 123.137 123.140 prepare_preconditioner 11 7.9 0.000 0.000 118.018 118.039 make_preconditioner 11 8.9 0.000 0.000 118.017 118.039 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.245 115.160 qs_scf_new_mos 116 7.6 0.001 0.001 88.560 88.624 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.559 88.623 ot_scf_mini 116 9.6 0.004 0.004 83.711 83.751 dbcsr_multiply_generic 2485 12.5 0.208 0.220 81.561 82.106 cp_fm_upper_to_full 104 14.8 51.981 74.695 51.981 74.695 multiply_cannon 2485 13.5 0.682 0.724 58.281 59.428 multiply_cannon_loop 2485 14.5 1.028 1.041 54.237 55.680 ot_mini 116 10.6 0.001 0.001 44.238 44.297 dbcsr_complete_redistribute 393 12.7 4.012 4.042 29.745 42.452 copy_fm_to_dbcsr 208 11.6 0.001 0.001 26.248 38.920 rebuild_ks_matrix 127 8.3 0.001 0.001 37.317 37.373 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 37.316 37.373 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.729 36.180 qs_ks_update_qs_env 127 7.6 0.001 0.001 34.250 34.314 mp_alltoall_i22 712 14.1 21.482 34.301 21.482 34.301 cp_fm_cholesky_invert 11 10.9 33.119 33.125 33.119 33.125 mp_waitall_1 102768 16.8 27.985 32.168 27.985 32.168 qs_ot_get_p 127 10.4 0.001 0.001 24.786 24.879 qs_ot_get_derivative 116 11.6 0.002 0.002 24.370 24.405 qs_ot_p2m_diag 82 11.4 0.868 0.873 20.812 20.841 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.273 20.289 calculate_rho_elec 127 8.7 0.477 0.478 20.272 20.288 make_m2s 4970 13.5 0.075 0.078 18.749 20.243 multiply_cannon_metrocomm3 9940 15.5 0.024 0.027 18.553 19.972 ot_diis_step 116 11.6 0.021 0.022 19.834 19.834 make_images 4970 14.5 3.051 3.246 18.274 19.767 sum_up_and_integrate 127 10.3 0.318 0.319 19.328 19.399 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.182 19.328 apply_single 127 13.6 0.001 0.001 19.181 19.328 integrate_v_rspace 127 11.3 0.004 0.004 19.010 19.081 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.050 19.052 multiply_cannon_multrec 9940 15.5 10.219 11.982 17.921 18.041 cp_fm_diag_elpa 82 13.4 0.000 0.000 15.923 15.924 cp_fm_diag_elpa_base 82 14.4 11.620 13.191 15.920 15.920 multiply_cannon_sync_h2d 9940 15.5 14.213 14.225 14.213 14.225 hybrid_alltoall_any 5155 16.4 1.301 3.029 10.899 13.067 make_images_data 4970 15.5 0.063 0.068 10.689 12.877 init_scf_run 11 5.9 0.000 0.001 12.396 12.397 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.396 12.397 pw_transfer 1535 11.6 0.092 0.093 11.334 11.344 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.101 11.110 fft_wrap_pw1pw2_140 519 13.2 3.077 3.110 9.899 9.912 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.550 9.572 mp_alltoall_d11v 2401 14.1 8.079 9.528 8.079 9.528 dbcsr_mm_accdrv_process 20590 16.0 4.229 6.123 7.457 9.346 wfi_extrapolate 11 7.9 0.001 0.001 9.196 9.197 cp_fm_cholesky_decompose 22 10.9 8.870 8.891 8.870 8.891 grid_integrate_task_list 127 12.3 8.520 8.702 8.520 8.702 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.178 8.179 density_rs2pw 127 9.7 0.005 0.005 7.862 8.011 calculate_dm_sparse 127 9.5 0.001 0.001 6.716 6.788 grid_collocate_task_list 127 9.7 6.383 6.451 6.383 6.451 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.371 6.436 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.176 6.261 fft3d_ps 1281 14.7 2.833 2.841 6.193 6.228 rs_scatter_matrices 138 9.7 3.862 4.765 6.009 6.225 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.216000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2889.000000, yerr=153.840531 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 1.259450E+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 8433619. 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 0.017 0.041 85.106 85.108 qs_energies 1 2.0 0.000 0.000 84.514 84.528 ls_scf 1 3.0 0.000 0.000 83.599 83.613 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.607 72.748 multiply_cannon 111 7.7 0.017 0.020 55.876 57.293 multiply_cannon_loop 111 8.7 0.227 0.245 52.471 54.031 ls_scf_main 1 4.0 0.000 0.000 52.245 52.246 density_matrix_trs4 2 5.0 0.002 0.003 46.720 46.800 ls_scf_init_scf 1 4.0 0.000 0.000 28.309 28.311 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.165 27.217 mp_waitall_1 11031 10.9 22.402 25.634 22.402 25.634 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.079 25.096 multiply_cannon_multrec 2664 9.7 8.157 8.846 15.558 17.260 multiply_cannon_sync_h2d 2664 9.7 13.443 14.938 13.443 14.938 make_m2s 222 7.7 0.010 0.013 13.010 13.486 make_images 222 8.7 0.100 0.111 12.988 13.466 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.697 12.397 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.518 8.458 make_images_data 222 9.7 0.005 0.006 7.525 8.133 dbcsr_mm_accdrv_process 4760 10.4 0.584 0.688 7.021 7.985 hybrid_alltoall_any 227 10.6 0.219 1.852 6.425 7.816 dbcsr_mm_accdrv_process_sort 4760 11.4 6.237 7.121 6.237 7.121 calculate_norms 4752 9.8 5.506 6.196 5.506 6.196 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.997 5.164 mp_sum_l 887 5.1 3.202 4.912 3.202 4.912 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.075 3.738 mp_irecv_dv 6231 10.9 2.058 3.706 2.058 3.706 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.384 3.673 make_images_sizes 222 9.7 0.000 0.000 0.787 3.613 mp_alltoall_i44 222 10.7 0.787 3.612 0.787 3.612 arnoldi_extremal 4 6.8 0.000 0.000 3.201 3.224 arnoldi_normal_ev 4 7.8 0.001 0.003 3.201 3.224 build_subspace 16 8.4 0.009 0.012 3.109 3.111 ls_scf_post 1 4.0 0.000 0.000 3.045 3.059 ls_scf_store_result 1 5.0 0.000 0.000 2.867 2.905 dbcsr_special_finalize 555 9.7 0.006 0.007 2.335 2.870 dbcsr_merge_single_wm 555 10.7 0.457 0.600 2.326 2.860 make_images_pack 222 9.7 2.214 2.648 2.216 2.650 dbcsr_sort_data 658 11.4 2.126 2.587 2.126 2.587 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.333 2.572 dbcsr_matrix_vector_mult_local 304 10.0 2.072 2.460 2.074 2.461 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.312 2.395 buffer_matrices_ensure_size 222 8.7 1.758 2.121 1.758 2.121 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.778 1.779 rebuild_ks_matrix 3 7.3 0.000 0.000 1.768 1.770 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.768 1.770 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.108000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 2.172396E+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 0.026 0.043 89.730 89.732 qs_energies 1 2.0 0.000 0.000 89.278 89.282 ls_scf 1 3.0 0.000 0.000 87.947 87.952 dbcsr_multiply_generic 111 6.7 0.016 0.017 74.053 74.400 multiply_cannon 111 7.7 0.027 0.041 52.703 56.772 ls_scf_main 1 4.0 0.000 0.000 54.451 54.456 multiply_cannon_loop 111 8.7 0.136 0.146 49.864 52.563 density_matrix_trs4 2 5.0 0.002 0.003 48.749 48.978 ls_scf_init_scf 1 4.0 0.000 0.000 29.783 29.784 mp_waitall_1 9105 10.9 20.358 28.888 20.358 28.888 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.587 28.655 multiply_cannon_multrec 1332 9.7 13.480 16.848 22.828 27.269 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.241 26.250 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.211 19.903 make_m2s 222 7.7 0.008 0.008 14.974 15.569 make_images 222 8.7 1.374 1.706 14.943 15.540 dbcsr_mm_accdrv_process 4041 10.4 0.340 0.540 8.935 10.511 dbcsr_mm_accdrv_process_sort 4041 11.4 8.451 9.971 8.451 9.971 make_images_data 222 9.7 0.005 0.005 8.666 9.548 hybrid_alltoall_any 227 10.6 0.543 2.543 8.018 9.402 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.195 7.652 mp_irecv_dv 3311 11.0 3.175 7.597 3.175 7.597 mp_sum_l 887 5.1 4.890 7.491 4.890 7.491 calculate_norms 2376 9.8 6.075 6.779 6.075 6.779 multiply_cannon_sync_h2d 1332 9.7 4.912 6.594 4.912 6.594 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.698 5.937 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.906 5.100 arnoldi_extremal 4 6.8 0.000 0.000 4.654 4.670 arnoldi_normal_ev 4 7.8 0.001 0.004 4.653 4.670 build_subspace 16 8.4 0.014 0.021 4.403 4.405 ls_scf_post 1 4.0 0.000 0.000 3.713 3.717 ls_scf_store_result 1 5.0 0.000 0.000 3.397 3.535 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.156 3.396 dbcsr_matrix_vector_mult_local 304 10.0 2.770 3.266 2.772 3.268 mp_allgather_i34 111 8.7 0.822 3.028 0.822 3.028 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.636 2.724 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.134 2.572 dbcsr_data_new 4174 10.1 2.116 2.415 2.116 2.415 make_images_pack 222 9.7 1.827 2.137 1.830 2.139 dbcsr_sort_data 436 11.2 1.832 2.089 1.832 2.089 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.884 1.885 rebuild_ks_matrix 3 7.3 0.000 0.000 1.871 1.873 qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.013 1.871 1.873 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.732000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 2.905620E+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 0.029 0.050 92.089 92.090 qs_energies 1 2.0 0.000 0.000 91.530 91.534 ls_scf 1 3.0 0.000 0.000 90.018 90.022 dbcsr_multiply_generic 111 6.7 0.016 0.017 74.454 74.761 ls_scf_main 1 4.0 0.000 0.000 56.007 56.011 multiply_cannon 111 7.7 0.031 0.065 51.625 55.358 multiply_cannon_loop 111 8.7 0.117 0.131 48.859 52.737 density_matrix_trs4 2 5.0 0.002 0.003 49.996 50.195 mp_waitall_1 7281 11.0 22.964 32.602 22.964 32.602 ls_scf_init_scf 1 4.0 0.000 0.000 30.326 30.329 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.107 29.188 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.755 26.766 multiply_cannon_multrec 888 9.7 12.805 15.577 21.424 24.797 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.481 22.049 make_m2s 222 7.7 0.007 0.008 16.190 16.942 make_images 222 8.7 1.589 1.867 16.152 16.902 make_images_data 222 9.7 0.004 0.005 9.507 10.613 hybrid_alltoall_any 227 10.6 0.643 2.955 9.078 10.253 dbcsr_mm_accdrv_process 3754 10.4 0.313 0.493 8.144 9.360 dbcsr_mm_accdrv_process_sort 3754 11.4 7.707 8.867 7.707 8.867 mp_sum_l 887 5.1 4.926 8.113 4.926 8.113 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.624 7.263 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.460 7.139 mp_irecv_dv 2335 11.1 2.444 7.075 2.444 7.075 multiply_cannon_sync_h2d 888 9.7 6.002 7.028 6.002 7.028 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.749 6.328 arnoldi_extremal 4 6.8 0.000 0.000 5.167 5.209 arnoldi_normal_ev 4 7.8 0.005 0.011 5.167 5.209 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.789 5.046 build_subspace 16 8.4 0.014 0.020 4.851 4.860 calculate_norms 1584 9.8 4.393 4.829 4.393 4.829 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.494 3.802 ls_scf_post 1 4.0 0.000 0.000 3.685 3.689 mp_allgather_i34 111 8.7 0.856 3.672 0.856 3.672 dbcsr_matrix_vector_mult_local 304 10.0 3.050 3.618 3.052 3.620 ls_scf_store_result 1 5.0 0.000 0.000 3.403 3.508 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.914 3.044 dbcsr_data_new 4116 9.9 2.109 2.457 2.109 2.457 dbcsr_sort_data 325 11.1 1.901 2.085 1.901 2.085 make_images_sizes 222 9.7 0.000 0.000 0.820 2.047 mp_alltoall_i44 222 10.7 0.820 2.046 0.820 2.046 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.914 1.915 rebuild_ks_matrix 3 7.3 0.000 0.000 1.895 1.897 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.895 1.897 make_images_pack 222 9.7 1.630 1.878 1.633 1.882 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.090000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2272.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 3.338035E+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 0.031 0.046 97.892 97.893 qs_energies 1 2.0 0.000 0.000 97.306 97.313 ls_scf 1 3.0 0.000 0.000 95.568 95.575 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.282 79.542 ls_scf_main 1 4.0 0.000 0.000 59.569 59.571 multiply_cannon 111 7.7 0.049 0.130 51.977 56.532 density_matrix_trs4 2 5.0 0.002 0.003 53.397 53.550 multiply_cannon_loop 111 8.7 0.151 0.167 46.968 50.708 ls_scf_init_scf 1 4.0 0.000 0.000 32.750 32.753 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.529 31.597 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.062 29.077 mp_waitall_1 6369 11.0 22.862 28.722 22.862 28.722 multiply_cannon_multrec 1332 9.7 14.221 17.438 22.201 24.975 make_m2s 222 7.7 0.008 0.009 21.250 22.637 make_images 222 8.7 3.147 3.598 21.198 22.588 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.315 17.362 make_images_data 222 9.7 0.004 0.005 11.818 13.380 hybrid_alltoall_any 227 10.6 0.801 3.787 11.247 13.015 dbcsr_mm_accdrv_process 3641 10.4 0.297 0.471 7.612 9.166 dbcsr_mm_accdrv_process_sort 3641 11.4 7.169 8.665 7.169 8.665 mp_sum_l 887 5.1 4.453 8.405 4.453 8.405 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.432 6.713 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.107 6.106 mp_irecv_dv 3229 10.9 2.080 6.020 2.080 6.020 multiply_cannon_sync_h2d 1332 9.7 5.477 5.977 5.477 5.977 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.567 5.529 arnoldi_extremal 4 6.8 0.000 0.000 5.215 5.228 arnoldi_normal_ev 4 7.8 0.001 0.005 5.215 5.228 build_subspace 16 8.4 0.014 0.021 4.879 4.886 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.539 4.753 calculate_norms 2376 9.8 4.191 4.544 4.191 4.544 mp_allgather_i34 111 8.7 2.115 4.370 2.115 4.370 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.607 3.908 dbcsr_matrix_vector_mult_local 304 10.0 3.230 3.727 3.232 3.729 dbcsr_sort_data 658 11.4 3.145 3.495 3.145 3.495 dbcsr_special_finalize 555 9.7 0.006 0.007 2.892 3.281 dbcsr_merge_single_wm 555 10.7 0.540 0.662 2.884 3.273 ls_scf_post 1 4.0 0.000 0.000 3.249 3.254 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.060 3.123 ls_scf_store_result 1 5.0 0.000 0.000 2.991 3.049 dbcsr_data_release 10477 10.7 1.591 2.419 1.591 2.419 dbcsr_finalize 304 7.8 0.050 0.061 1.816 1.996 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.893000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2723.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 4.755907E+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 0.040 0.067 92.191 92.191 qs_energies 1 2.0 0.000 0.000 91.416 91.420 ls_scf 1 3.0 0.000 0.000 89.443 89.447 dbcsr_multiply_generic 111 6.7 0.018 0.019 70.679 70.828 ls_scf_main 1 4.0 0.000 0.000 56.626 56.626 multiply_cannon 111 7.7 0.079 0.131 52.307 55.872 multiply_cannon_loop 111 8.7 0.088 0.095 49.740 51.163 density_matrix_trs4 2 5.0 0.002 0.002 49.521 49.600 ls_scf_init_scf 1 4.0 0.000 0.000 29.402 29.403 mp_waitall_1 5436 11.0 24.201 28.524 24.201 28.524 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.136 28.167 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.029 26.041 multiply_cannon_multrec 444 9.7 13.787 16.412 20.891 23.079 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.533 15.276 make_m2s 222 7.7 0.005 0.006 13.691 14.637 make_images 222 8.7 2.049 2.494 13.623 14.567 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.116 14.283 hybrid_alltoall_any 227 10.6 0.802 3.826 8.171 9.862 make_images_data 222 9.7 0.003 0.004 8.371 9.637 dbcsr_mm_accdrv_process 3003 10.4 0.366 0.409 6.800 7.925 multiply_cannon_sync_h2d 444 9.7 6.698 7.894 6.698 7.894 dbcsr_mm_accdrv_process_sort 3003 11.4 6.434 7.526 6.434 7.526 arnoldi_extremal 4 6.8 0.000 0.000 6.005 6.017 arnoldi_normal_ev 4 7.8 0.002 0.005 6.005 6.017 build_subspace 16 8.4 0.015 0.019 5.607 5.622 mp_sum_l 887 5.1 2.678 4.720 2.678 4.720 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.455 4.603 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.228 4.464 dbcsr_matrix_vector_mult_local 304 10.0 3.721 4.185 3.723 4.187 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.537 3.916 mp_irecv_dv 1241 11.2 1.525 3.893 1.525 3.893 calculate_norms 792 9.8 3.622 3.777 3.622 3.777 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.864 3.682 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.621 3.678 mp_allgather_i34 111 8.7 1.137 3.650 1.137 3.650 make_images_sizes 222 9.7 0.000 0.000 0.909 3.423 mp_alltoall_i44 222 10.7 0.909 3.423 0.909 3.423 ls_scf_post 1 4.0 0.000 0.000 3.416 3.420 ls_scf_store_result 1 5.0 0.000 0.000 3.208 3.243 dbcsr_data_new 4608 9.7 1.794 2.294 1.794 2.294 dbcsr_finalize 304 7.8 0.062 0.077 2.201 2.284 dbcsr_merge_all 275 8.9 0.479 0.520 2.058 2.123 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.098 2.099 rebuild_ks_matrix 3 7.3 0.000 0.000 2.066 2.067 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.066 2.067 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.957 1.957 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.191000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3751.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_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 8.883241E+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 0.079 0.101 110.213 110.216 qs_energies 1 2.0 0.000 0.000 108.820 108.825 ls_scf 1 3.0 0.000 0.000 105.865 105.870 dbcsr_multiply_generic 111 6.7 0.024 0.027 79.260 79.390 ls_scf_main 1 4.0 0.000 0.000 64.248 64.249 density_matrix_trs4 2 5.0 0.002 0.003 55.213 55.271 multiply_cannon 111 7.7 0.118 0.185 52.867 55.138 multiply_cannon_loop 111 8.7 0.098 0.100 49.838 50.257 ls_scf_init_scf 1 4.0 0.000 0.000 37.814 37.815 ls_scf_init_matrix_S 1 5.0 0.000 0.000 36.246 36.263 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 33.516 33.523 mp_waitall_1 4527 11.1 22.903 26.337 22.903 26.337 make_m2s 222 7.7 0.006 0.006 22.803 23.894 make_images 222 8.7 3.575 3.873 22.692 23.783 multiply_cannon_multrec 444 9.7 17.834 18.422 22.500 23.135 hybrid_alltoall_any 227 10.6 1.653 3.612 12.832 15.903 make_images_data 222 9.7 0.004 0.004 13.148 15.345 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.168 15.032 multiply_cannon_sync_h2d 444 9.7 8.791 8.847 8.791 8.847 arnoldi_extremal 4 6.8 0.000 0.000 7.498 7.509 arnoldi_normal_ev 4 7.8 0.003 0.009 7.498 7.509 build_subspace 16 8.4 0.026 0.036 6.928 6.942 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.566 5.711 dbcsr_matrix_vector_mult_local 304 10.0 5.104 5.396 5.106 5.398 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.166 5.255 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.880 5.116 compute_matrix_preconditioner 1 6.0 0.002 0.002 4.737 4.743 dbcsr_mm_accdrv_process 1814 10.4 0.292 0.357 4.479 4.617 dbcsr_mm_accdrv_process_sort 1814 11.4 4.141 4.283 4.141 4.283 acc_transpose_blocks 444 9.7 0.003 0.003 3.670 4.165 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 3.587 4.082 jit_kernel_transpose 1 13.0 3.581 4.077 3.581 4.077 ls_scf_post 1 4.0 0.000 0.000 3.804 3.809 make_images_sizes 222 9.7 0.000 0.000 1.490 3.795 mp_alltoall_i44 222 10.7 1.490 3.795 1.490 3.795 mp_allgather_i34 111 8.7 1.113 3.645 1.113 3.645 ls_scf_store_result 1 5.0 0.000 0.000 3.520 3.557 calculate_norms 792 9.8 3.229 3.279 3.229 3.279 dbcsr_finalize 304 7.8 0.082 0.090 3.075 3.178 dbcsr_merge_all 275 8.9 0.886 0.920 2.860 2.956 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.924 2.924 dbcsr_complete_redistribute 5 7.6 1.432 1.477 2.739 2.850 matrix_ls_to_qs 2 6.0 0.000 0.000 2.407 2.514 dbcsr_sort_data 325 11.1 2.436 2.498 2.436 2.498 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.467 2.469 dbcsr_new_transposed 4 7.5 0.274 0.326 2.396 2.408 rebuild_ks_matrix 3 7.3 0.000 0.000 2.401 2.403 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.401 2.403 dbcsr_data_new 6591 9.6 1.897 2.359 1.897 2.359 dbcsr_data_release 12724 10.6 1.974 2.218 1.974 2.218 dbcsr_add_d 103 6.2 0.000 0.000 2.128 2.208 dbcsr_add_anytype 103 7.2 0.859 0.891 2.128 2.207 dbcsr_frobenius_norm 74 6.6 2.059 2.129 2.180 2.207 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=110.216000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7021.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ed124d905fb687b38554e47add539ffb9051c1a4_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 588.517376E+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 4037197. 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 0.022 0.061 242.552 242.554 qs_mol_dyn_low 1 2.0 0.004 0.045 241.528 241.558 qs_forces 5 3.8 0.004 0.007 241.385 241.388 qs_energies 5 4.8 0.001 0.006 238.207 238.240 scf_env_do_scf 5 5.8 0.000 0.002 221.328 221.331 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 190.490 190.492 qs_scf_new_mos 105 7.6 0.000 0.001 144.257 144.445 qs_scf_loop_do_ot 105 8.6 0.001 0.001 144.256 144.444 dbcsr_multiply_generic 1445 12.2 0.125 0.133 137.240 137.956 ot_scf_mini 105 9.6 0.003 0.005 134.289 134.446 multiply_cannon 1445 13.2 0.276 0.286 117.043 119.820 multiply_cannon_loop 1445 14.2 2.809 2.979 115.023 116.911 velocity_verlet 4 3.0 0.002 0.008 114.092 114.094 ot_mini 105 10.6 0.001 0.004 61.591 61.711 mp_waitall_1 488190 16.1 37.386 46.737 37.386 46.737 multiply_cannon_multrec 69360 15.2 29.704 34.713 39.439 44.786 qs_ot_get_p 112 10.4 0.001 0.001 42.308 42.650 qs_ot_get_derivative 55 11.6 0.001 0.006 39.679 39.850 multiply_cannon_metrocomm3 69360 15.2 0.206 0.222 26.381 37.734 multiply_cannon_sync_h2d 69360 15.2 29.040 33.121 29.040 33.121 rebuild_ks_matrix 110 8.4 0.000 0.000 31.294 31.456 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.020 31.293 31.456 qs_ot_p2m_diag 40 11.0 0.020 0.031 30.734 30.836 init_scf_loop 7 6.6 0.000 0.012 30.797 30.799 qs_ks_update_qs_env 112 7.6 0.001 0.001 28.748 28.894 cp_dbcsr_syevd 40 12.0 0.002 0.003 27.324 27.325 prepare_preconditioner 7 7.6 0.000 0.000 25.578 25.610 make_preconditioner 7 8.6 0.000 0.006 25.578 25.610 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.173 23.396 apply_single 62 13.6 0.000 0.000 23.173 23.396 cp_fm_syevd 40 13.0 0.000 0.000 21.800 21.967 qs_rho_update_rho_low 110 7.6 0.001 0.002 21.332 21.732 calculate_rho_elec 110 8.6 0.031 0.033 21.331 21.732 ot_new_cg_direction 55 11.6 0.001 0.043 21.165 21.165 rs_pw_transfer 690 11.5 0.011 0.013 16.660 17.999 make_full_inverse_cholesky 7 9.6 0.000 0.001 17.873 17.937 cp_fm_redistribute_end 40 14.0 8.430 16.796 8.437 16.804 cp_fm_syevd_base 40 14.0 8.346 16.712 8.346 16.712 density_rs2pw 110 9.6 0.006 0.008 15.141 16.525 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.154 15.349 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.452 14.568 init_scf_run 5 5.8 0.000 0.001 14.158 14.159 scf_env_initial_rho_setup 5 6.8 0.002 0.003 14.158 14.159 mp_sum_l 4764 12.2 12.462 13.270 12.462 13.270 pw_transfer 1645 12.4 0.085 0.116 12.579 12.949 fft_wrap_pw1pw2 1425 13.5 0.013 0.018 12.435 12.808 cp_fm_cholesky_invert 7 10.6 12.252 12.265 12.252 12.265 calculate_dm_sparse 110 9.5 0.000 0.001 11.524 11.732 fft_wrap_pw1pw2_240 915 15.0 1.226 1.318 10.504 10.816 qs_vxc_create 110 10.4 0.002 0.005 10.687 10.737 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.500 10.581 sum_up_and_integrate 60 10.3 0.028 0.036 10.550 10.562 integrate_v_rspace 60 11.3 0.002 0.003 10.521 10.535 dbcsr_mm_accdrv_process 154766 15.8 6.119 6.417 9.602 10.450 check_diag 80 13.5 8.590 8.877 10.083 10.226 acc_transpose_blocks 69360 15.2 0.348 0.371 9.219 9.995 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 9.445 9.463 multiply_cannon_metrocomm1 69360 15.2 0.098 0.105 5.008 9.112 calculate_first_density_matrix 1 7.0 0.000 0.005 9.063 9.077 fft3d_pb 915 16.0 2.386 2.694 8.532 9.031 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 8.943 9.000 make_m2s 2890 13.2 0.080 0.090 7.257 7.828 make_images 2890 14.2 0.241 0.261 7.150 7.719 xc_rho_set_and_dset_create 110 12.4 0.077 0.106 7.426 7.687 make_full_single_inverse 7 9.6 0.001 0.004 7.397 7.429 xc_vxc_pw_create 60 11.3 0.039 0.051 7.192 7.243 acc_transpose_blocks_kernels 69360 16.2 0.830 0.889 6.500 7.107 potential_pw2rs 60 12.3 0.003 0.003 6.583 6.663 xc_pw_derive 510 13.4 0.005 0.007 6.382 6.462 jit_kernel_transpose 5 15.0 5.670 6.232 5.670 6.232 rs_pw_transfer_RS2PW_30 110 11.6 1.623 1.744 5.482 6.142 mp_alltoall_z22v 2340 17.7 5.584 6.053 5.584 6.053 mp_waitany 7680 13.5 4.397 5.813 4.397 5.813 mp_sendrecv_dv 168740 12.6 5.064 5.267 5.064 5.267 cp_fm_cholesky_decompose 14 10.2 4.987 4.995 4.987 4.995 multiply_cannon_metrocomm4 67915 15.2 0.183 0.204 2.040 4.866 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=242.554000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.000000, yerr=2.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: ed124d905fb687b38554e47add539ffb9051c1a4 Summary: empty Status: OK