=== 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: e4f5572f677fab4735c8155ef3e19a87530db629 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 13.09.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/01 job id: 49185383 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/02 job id: 49185384 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/03 job id: 49185386 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/04 job id: 49185387 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/05 job id: 49185388 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/06 job id: 49185389 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/07 job id: 49185390 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/08 job id: 49185391 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/09 job id: 49185392 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/10 job id: 49185393 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/11 job id: 49185394 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/12 job id: 49185395 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/13 job id: 49185397 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/14 job id: 49185398 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/15 job id: 49185399 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/16 job id: 49185400 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/17 job id: 49185401 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/18 job id: 49185402 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/19 job id: 49185403 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/20 job id: 49185404 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/21 job id: 49185405 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/22 job id: 49185409 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/23 job id: 49185410 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/24 job id: 49185411 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/25 job id: 49185413 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/26 job id: 49185414 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/27 job id: 49185415 --- 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.035 133.024 133.025 farming_run 1 2.0 132.527 132.529 132.991 132.996 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.492476E+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 0.010 0.096 114.455 114.510 qs_energies 1 2.0 0.000 0.000 114.229 114.232 mp2_main 1 3.0 0.000 0.000 112.009 112.011 mp2_gpw_main 1 4.0 0.027 0.033 110.874 110.876 mp2_ri_gpw_compute_in 1 5.0 0.175 0.228 91.822 92.238 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.599 55.016 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 40.986 46.116 get_2c_integrals 1 6.0 0.008 0.009 36.644 37.051 integrate_v_rspace 273 8.0 0.439 0.457 24.599 29.526 pw_transfer 6555 10.6 0.375 0.389 26.674 27.056 grid_integrate_task_list 273 9.0 20.520 25.895 20.520 25.895 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.304 25.768 fft_wrap_pw1pw2_100 2178 12.4 1.079 1.251 22.865 23.309 rpa_ri_compute_en 1 5.0 0.020 0.023 18.934 19.133 compute_2c_integrals 1 7.0 0.004 0.005 18.924 18.924 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.498 18.637 mp2_eri_2c_integrate_gpw 1 9.0 2.388 2.420 18.495 18.636 cp_fm_cholesky_decompose 12 8.2 17.653 18.067 17.653 18.067 cholesky_decomp 1 7.0 0.000 0.000 16.554 16.963 fft3d_s 5443 13.4 16.051 16.419 16.072 16.441 ao_to_mo_and_store_B_mult_1 272 7.0 10.774 15.336 10.774 15.336 calculate_wavefunction 272 8.0 5.398 5.540 12.289 12.970 rpa_num_int 1 6.0 0.000 0.006 10.671 10.675 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.634 10.667 calc_mat_Q 8 8.0 0.000 0.000 9.492 9.606 contract_S_to_Q 8 9.0 0.000 0.000 8.913 9.027 calc_potential_gpw 544 9.5 0.005 0.006 8.220 8.653 parallel_gemm_fm 14 9.1 0.000 0.000 8.502 8.630 parallel_gemm_fm_cosma 14 10.1 8.502 8.630 8.502 8.630 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.021 8.261 potential_pw2rs 545 10.0 0.106 0.108 7.434 8.051 create_integ_mat 1 6.0 0.021 0.028 7.753 7.754 collocate_single_gaussian 272 10.0 0.039 0.042 7.282 7.564 array2fm 1 7.0 0.000 0.000 6.762 7.192 pw_scatter_s 2720 13.7 4.332 4.484 4.332 4.484 pw_gather_s 2722 13.2 3.443 3.818 3.443 3.818 array2fm_buffer_send 1 8.0 3.042 3.163 3.042 3.163 pw_poisson_solve 545 10.5 1.122 1.185 2.199 2.352 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=110.876100, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2811.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 0.028 0.043 446.390 446.391 farming_run 1 2.0 445.510 445.517 446.323 446.326 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.247502E+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 0.016 0.035 223.032 223.033 qs_energies 1 2.0 0.000 0.000 222.732 222.746 scf_env_do_scf 1 3.0 0.000 0.000 116.796 116.796 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.737 114.756 rebuild_ks_matrix 4 6.0 0.000 0.000 114.735 114.755 qs_ks_build_kohn_sham_matrix 4 7.0 0.075 0.095 114.735 114.755 hfx_ks_matrix 4 8.0 0.001 0.001 114.039 114.043 integrate_four_center 4 9.0 0.152 0.467 114.038 114.043 integrate_four_center_main 4 10.0 0.141 0.701 101.838 105.663 integrate_four_center_bin 265 11.0 101.697 105.637 101.697 105.637 mp2_main 1 3.0 0.000 0.000 105.415 105.429 mp2_gpw_main 1 4.0 0.050 0.081 102.934 102.945 init_scf_loop 1 4.0 0.000 0.000 97.466 97.467 mp2_ri_gpw_compute_in 1 5.0 0.065 0.107 74.575 75.639 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.853 54.909 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.165 41.743 46.551 integrate_v_rspace 95 8.0 0.397 0.563 28.491 33.107 mp2_ri_gpw_compute_en 1 5.0 0.057 0.074 28.163 30.236 pw_transfer 2240 10.6 0.145 0.168 29.655 30.095 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.677 29.174 ao_to_mo_and_store_B_mult_1 91 7.0 10.434 28.489 10.434 28.489 grid_integrate_task_list 95 9.0 23.594 28.426 23.594 28.426 fft_wrap_pw1pw2_100 730 12.4 1.259 1.436 26.273 26.826 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.849 1.912 26.453 26.463 get_2c_integrals 1 6.0 0.000 0.000 20.221 20.653 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 19.327 19.328 compute_2c_integrals 1 7.0 0.003 0.007 19.086 19.183 fft3d_s 1823 13.4 18.488 19.013 18.502 19.027 compute_2c_integrals_loop_lm 1 8.0 0.002 0.008 18.566 18.792 mp2_eri_2c_integrate_gpw 1 9.0 1.733 1.825 18.564 18.792 mp2_ri_gpw_compute_en_comm 22 7.0 0.483 0.525 9.405 10.120 calculate_wavefunction 91 8.0 2.042 2.073 9.651 9.869 mp2_ri_gpw_compute_en_expansio 172 7.0 0.553 0.611 8.824 9.407 potential_pw2rs 186 10.0 0.033 0.034 8.706 9.209 local_gemm 172 8.0 8.270 8.796 8.270 8.796 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.117 8.409 mp_sendrecv_dm3 2068 8.0 7.485 8.191 7.485 8.191 calc_potential_gpw 182 9.5 0.002 0.002 7.900 8.130 collocate_single_gaussian 91 10.0 0.017 0.022 7.737 7.995 mp_sync 37 10.5 4.339 7.617 4.339 7.617 integrate_four_center_load 4 10.0 0.000 0.000 6.779 6.786 hfx_load_balance 1 11.0 0.000 0.000 6.779 6.786 mp2_ri_gpw_compute_en_ener 172 7.0 6.331 6.410 6.331 6.410 pw_gather_s 912 13.2 4.497 4.869 4.497 4.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.945033, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1502.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.325376E+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 938428. 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 0.020 0.032 85.065 85.066 qs_mol_dyn_low 1 2.0 0.003 0.004 83.611 84.798 qs_forces 11 3.9 0.003 0.004 82.611 82.613 qs_energies 11 4.9 0.002 0.003 80.519 80.539 scf_env_do_scf 11 5.9 0.000 0.001 72.297 72.298 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 66.807 66.811 qs_scf_new_mos 108 7.5 0.000 0.001 46.845 47.205 qs_scf_loop_do_ot 108 8.5 0.000 0.001 46.845 47.204 ot_scf_mini 108 9.5 0.002 0.002 44.728 44.925 dbcsr_multiply_generic 2286 12.5 0.094 0.097 42.406 43.127 velocity_verlet 10 3.0 0.002 0.003 41.951 41.961 multiply_cannon 2286 13.5 0.200 0.212 29.668 32.123 multiply_cannon_loop 2286 14.5 1.838 1.952 26.951 29.687 ot_mini 108 10.5 0.001 0.001 25.545 25.840 qs_ot_get_derivative 108 11.5 0.001 0.001 22.135 22.318 mp_waitall_1 245248 16.5 14.043 20.245 14.043 20.245 multiply_cannon_metrocomm3 54864 15.5 0.073 0.078 6.682 14.986 rebuild_ks_matrix 119 8.3 0.000 0.000 13.567 13.802 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 13.567 13.802 qs_ot_get_p 119 10.4 0.001 0.002 13.223 13.458 qs_ks_update_qs_env 119 7.6 0.001 0.001 12.107 12.323 multiply_cannon_multrec 54864 15.5 3.381 5.280 7.349 10.695 qs_rho_update_rho_low 119 7.7 0.001 0.001 9.862 9.981 calculate_rho_elec 119 8.7 0.011 0.016 9.862 9.980 sum_up_and_integrate 119 10.3 0.002 0.003 8.908 8.921 integrate_v_rspace 119 11.3 0.002 0.002 8.897 8.910 mp_sum_l 7287 12.8 6.371 8.837 6.371 8.837 qs_ot_p2m_diag 50 11.0 0.004 0.006 8.441 8.518 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 7.864 7.972 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 7.388 7.829 density_rs2pw 119 9.7 0.004 0.004 7.095 7.226 cp_dbcsr_syevd 50 12.0 0.002 0.003 7.215 7.221 pw_transfer 1439 11.6 0.052 0.058 6.335 6.605 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 6.259 6.533 make_m2s 4572 13.5 0.055 0.057 6.057 6.443 multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 3.307 6.412 init_scf_run 11 5.9 0.000 0.003 6.374 6.375 scf_env_initial_rho_setup 11 6.9 0.002 0.003 6.374 6.374 make_images 4572 14.5 0.135 0.141 5.972 6.358 fft3d_ps 1201 14.6 0.378 0.490 5.985 6.260 cp_fm_diag_elpa 50 13.0 0.000 0.000 6.255 6.259 cp_fm_redistribute_end 50 14.0 3.158 6.151 3.224 6.169 potential_pw2rs 119 12.3 0.004 0.004 5.829 5.969 cp_fm_diag_elpa_base 50 14.0 2.912 5.857 2.931 5.887 multiply_cannon_sync_h2d 54864 15.5 4.588 5.685 4.588 5.685 dbcsr_mm_accdrv_process 76910 16.1 1.861 2.924 3.882 5.549 init_scf_loop 11 6.9 0.000 0.000 5.400 5.405 fft_wrap_pw1pw2_140 487 13.2 0.130 0.143 4.824 5.097 make_images_sizes 4572 15.5 0.005 0.005 3.669 4.508 mp_alltoall_i44 4572 16.5 3.665 4.503 3.665 4.503 mp_alltoall_z22v 1201 16.6 4.223 4.456 4.223 4.456 mp_alltoall_d11v 2130 13.8 3.961 4.256 3.961 4.256 transfer_rs2pw 487 10.6 0.005 0.006 3.969 4.175 transfer_pw2rs 487 13.2 0.006 0.007 3.872 4.019 calculate_dm_sparse 119 9.5 0.000 0.000 3.417 3.657 wfi_extrapolate 11 7.9 0.001 0.001 3.653 3.653 prepare_preconditioner 11 7.9 0.000 0.000 3.594 3.633 make_preconditioner 11 8.9 0.000 0.000 3.594 3.633 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.279 3.513 apply_single 119 13.6 0.000 0.000 3.279 3.513 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.422 3.488 qs_ot_get_orbitals 108 10.5 0.000 0.000 3.298 3.409 mp_allgather_i34 2286 14.5 2.239 3.398 2.239 3.398 ot_diis_step 108 11.5 0.006 0.006 3.138 3.141 make_images_data 4572 15.5 0.042 0.046 1.685 2.854 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.838 2.845 acc_transpose_blocks 54864 15.5 0.234 0.261 2.254 2.799 yz_to_x 249 15.8 0.026 0.034 2.505 2.733 hybrid_alltoall_any 4725 16.4 0.043 0.112 1.400 2.651 jit_kernel_multiply 13 15.8 1.957 2.561 1.957 2.561 calculate_first_density_matrix 1 7.0 0.001 0.001 2.514 2.519 mp_waitany 12084 13.8 2.128 2.481 2.128 2.481 mp_sendrecv_dv 22610 12.7 2.273 2.472 2.273 2.472 mp_sum_d 4135 12.0 1.622 2.312 1.622 2.312 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.098 2.160 md_write_output 11 3.9 0.001 0.040 0.024 2.155 md_output 10 3.0 0.000 0.000 0.025 2.154 grid_integrate_task_list 119 12.3 1.969 2.125 1.969 2.125 write_trajectory 44 4.9 0.001 0.008 0.023 2.115 write_particle_coordinates 11 5.9 0.022 2.107 0.022 2.107 transfer_pw2rs_20 119 14.3 0.034 0.038 1.717 2.090 cp_fm_cholesky_invert 11 10.9 2.069 2.076 2.069 2.076 dbcsr_complete_redistribute 329 12.2 0.050 0.061 1.925 2.016 transfer_rs2pw_20 119 11.7 0.051 0.057 1.506 1.972 arnoldi_extremal 119 11.4 0.001 0.001 1.729 1.912 arnoldi_normal_ev 119 12.4 0.002 0.002 1.728 1.911 x_to_yz 238 14.5 0.030 0.046 1.751 1.763 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=85.066000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 488.050688E+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 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 0.017 0.038 69.260 69.262 qs_mol_dyn_low 1 2.0 0.003 0.003 68.994 69.005 qs_forces 11 3.9 0.002 0.003 68.923 68.925 qs_energies 11 4.9 0.001 0.002 66.497 66.504 scf_env_do_scf 11 5.9 0.000 0.001 58.922 58.922 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 52.551 52.554 velocity_verlet 10 3.0 0.001 0.003 34.512 34.513 qs_scf_new_mos 108 7.5 0.001 0.001 32.900 33.150 qs_scf_loop_do_ot 108 8.5 0.001 0.001 32.900 33.150 ot_scf_mini 108 9.5 0.002 0.003 31.613 31.745 dbcsr_multiply_generic 2286 12.5 0.104 0.107 29.894 30.271 multiply_cannon 2286 13.5 0.212 0.219 19.682 21.542 multiply_cannon_loop 2286 14.5 1.191 1.249 17.426 18.971 ot_mini 108 10.5 0.001 0.001 17.802 18.050 mp_waitall_1 200699 16.5 12.852 17.597 12.852 17.597 qs_ot_get_derivative 108 11.5 0.001 0.001 14.953 15.085 rebuild_ks_matrix 119 8.3 0.000 0.000 13.468 13.612 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 13.468 13.611 qs_ks_update_qs_env 119 7.6 0.001 0.001 12.006 12.138 multiply_cannon_metrocomm3 27432 15.5 0.072 0.076 4.938 11.389 qs_ot_get_p 119 10.4 0.001 0.002 9.886 10.090 qs_rho_update_rho_low 119 7.7 0.001 0.001 9.766 9.809 calculate_rho_elec 119 8.7 0.021 0.024 9.765 9.808 sum_up_and_integrate 119 10.3 0.001 0.002 9.668 9.676 integrate_v_rspace 119 11.3 0.002 0.003 9.654 9.663 multiply_cannon_multrec 27432 15.5 1.791 3.957 6.177 9.024 density_rs2pw 119 9.7 0.004 0.004 7.744 7.833 potential_pw2rs 119 12.3 0.006 0.006 6.927 7.098 make_m2s 4572 13.5 0.053 0.055 6.547 6.963 make_images 4572 14.5 0.207 0.245 6.457 6.870 qs_ot_p2m_diag 50 11.0 0.009 0.012 6.429 6.454 dbcsr_mm_accdrv_process 47894 16.0 3.564 5.898 4.308 6.431 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.447 6.307 init_scf_loop 11 6.9 0.000 0.000 6.300 6.303 init_scf_run 11 5.9 0.000 0.001 5.850 5.850 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.849 5.850 cp_dbcsr_syevd 50 12.0 0.003 0.003 5.746 5.749 mp_sum_l 7287 12.8 3.218 5.710 3.218 5.710 transfer_rs2pw 487 10.6 0.005 0.006 5.424 5.651 transfer_pw2rs 487 13.2 0.004 0.005 5.354 5.497 pw_transfer 1439 11.6 0.065 0.068 4.715 4.938 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 4.624 4.848 prepare_preconditioner 11 7.9 0.000 0.000 4.639 4.670 make_preconditioner 11 8.9 0.000 0.000 4.639 4.670 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.646 4.649 mp_sendrecv_dv 16779 12.7 4.372 4.525 4.372 4.525 cp_fm_redistribute_end 50 14.0 2.327 4.509 2.360 4.520 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.370 4.498 fft3d_ps 1201 14.6 0.534 0.594 4.264 4.488 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.355 4.416 apply_single 119 13.6 0.000 0.000 3.355 4.416 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.260 4.328 cp_fm_diag_elpa_base 50 14.0 2.060 4.153 2.124 4.305 make_images_sizes 4572 15.5 0.005 0.005 3.162 4.213 mp_alltoall_i44 4572 16.5 3.158 4.209 3.158 4.209 make_images_data 4572 15.5 0.048 0.054 2.520 3.896 mp_alltoall_d11v 2130 13.8 3.220 3.610 3.220 3.610 hybrid_alltoall_any 4725 16.4 0.054 0.119 2.150 3.308 transfer_pw2rs_50 119 14.3 0.172 0.186 2.567 3.105 wfi_extrapolate 11 7.9 0.001 0.001 3.100 3.101 mp_alltoall_z22v 1201 16.6 2.745 3.038 2.745 3.038 transfer_rs2pw_50 119 11.7 0.178 0.187 2.434 2.920 fft_wrap_pw1pw2_140 487 13.2 0.155 0.165 2.571 2.802 ot_diis_step 108 11.5 0.011 0.011 2.749 2.751 calculate_dm_sparse 119 9.5 0.000 0.001 2.604 2.732 calculate_first_density_matrix 1 7.0 0.001 0.001 2.588 2.591 mp_allgather_i34 2286 14.5 1.670 2.541 1.670 2.541 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.426 2.433 cp_fm_cholesky_invert 11 10.9 2.288 2.302 2.288 2.302 multiply_cannon_sync_h2d 27432 15.5 1.604 2.053 1.604 2.053 dbcsr_complete_redistribute 329 12.2 0.076 0.101 1.914 2.052 multiply_cannon_metrocomm1 27432 15.5 0.033 0.037 1.121 1.992 acc_transpose_blocks 27432 15.5 0.115 0.121 1.637 1.976 grid_integrate_task_list 119 12.3 1.811 1.941 1.811 1.941 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.883 1.925 transfer_rs2pw_20 119 11.7 0.036 0.039 1.614 1.919 transfer_pw2rs_20 119 14.3 0.026 0.029 1.596 1.885 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.810 1.859 yz_to_x 368 15.5 0.040 0.048 1.559 1.824 cp_fm_cholesky_decompose 22 10.9 1.646 1.653 1.646 1.653 jit_kernel_multiply 8 16.4 0.685 1.622 0.685 1.622 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.562 1.584 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.546 1.558 arnoldi_extremal 119 11.4 0.002 0.002 1.412 1.527 arnoldi_normal_ev 119 12.4 0.002 0.003 1.410 1.524 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.393 1.488 mp_sum_d 4135 12.0 0.918 1.424 0.918 1.424 grid_collocate_task_list 119 9.7 1.312 1.405 1.312 1.405 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=69.262000, 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/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.142848E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.108 65.005 65.008 qs_mol_dyn_low 1 2.0 0.003 0.005 64.600 64.610 qs_forces 11 3.9 0.002 0.003 61.659 61.668 qs_energies 11 4.9 0.005 0.027 59.377 59.385 scf_env_do_scf 11 5.9 0.001 0.002 52.458 52.459 scf_env_do_scf_inner_loop 108 6.5 0.003 0.012 46.459 46.460 velocity_verlet 10 3.0 0.002 0.002 33.638 33.729 qs_scf_new_mos 108 7.5 0.001 0.001 28.878 28.900 qs_scf_loop_do_ot 108 8.5 0.001 0.001 28.878 28.899 ot_scf_mini 108 9.5 0.002 0.003 27.604 27.627 dbcsr_multiply_generic 2286 12.5 0.101 0.112 26.220 26.391 multiply_cannon 2286 13.5 0.199 0.205 16.893 17.950 multiply_cannon_loop 2286 14.5 0.863 0.905 15.303 16.221 ot_mini 108 10.5 0.001 0.001 15.604 15.638 qs_ot_get_derivative 108 11.5 0.001 0.001 13.473 13.492 rebuild_ks_matrix 119 8.3 0.000 0.000 12.041 12.076 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 12.041 12.076 mp_waitall_1 158411 16.6 10.563 11.914 10.563 11.914 qs_ks_update_qs_env 119 7.6 0.001 0.001 10.756 10.787 sum_up_and_integrate 119 10.3 0.002 0.002 8.798 8.806 integrate_v_rspace 119 11.3 0.002 0.003 8.785 8.794 qs_ot_get_p 119 10.4 0.001 0.001 8.629 8.659 qs_rho_update_rho_low 119 7.7 0.001 0.001 8.547 8.560 calculate_rho_elec 119 8.7 0.031 0.031 8.547 8.559 multiply_cannon_multrec 18288 15.5 1.850 2.812 6.987 7.273 density_rs2pw 119 9.7 0.004 0.004 6.744 6.850 make_m2s 4572 13.5 0.045 0.047 6.139 6.439 make_images 4572 14.5 0.197 0.210 6.053 6.353 potential_pw2rs 119 12.3 0.007 0.009 6.053 6.146 init_scf_loop 11 6.9 0.001 0.004 5.937 5.940 dbcsr_mm_accdrv_process 38222 16.0 4.946 5.803 5.046 5.868 qs_ot_p2m_diag 50 11.0 0.012 0.013 5.586 5.599 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.716 5.443 init_scf_run 11 5.9 0.000 0.002 5.157 5.158 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.156 5.158 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.942 4.944 transfer_rs2pw 487 10.6 0.005 0.005 4.679 4.831 pw_transfer 1439 11.6 0.065 0.068 4.549 4.665 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 4.456 4.571 prepare_preconditioner 11 7.9 0.000 0.000 4.559 4.564 make_preconditioner 11 8.9 0.000 0.002 4.559 4.564 transfer_pw2rs 487 13.2 0.004 0.005 4.433 4.529 make_full_inverse_cholesky 11 9.9 0.000 0.001 4.257 4.418 fft3d_ps 1201 14.6 0.548 0.567 4.030 4.153 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.082 4.093 cp_fm_diag_elpa_base 50 14.0 4.025 4.055 4.075 4.086 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 3.855 3.869 make_images_sizes 4572 15.5 0.005 0.005 2.548 3.777 mp_alltoall_i44 4572 16.5 2.542 3.772 2.542 3.772 mp_sendrecv_dv 11067 12.7 3.496 3.599 3.496 3.599 make_images_data 4572 15.5 0.048 0.052 2.836 3.588 mp_sum_l 7287 12.8 2.804 3.416 2.804 3.416 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 2.149 3.284 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.534 3.203 apply_single 119 13.6 0.000 0.000 2.533 3.203 mp_alltoall_z22v 1201 16.6 3.075 3.192 3.075 3.192 mp_sum_dm 438 4.9 2.955 3.053 2.955 3.053 hybrid_alltoall_any 4725 16.4 0.058 0.117 2.335 2.988 update_particle_set 20 4.0 0.000 0.000 2.824 2.916 md_output 10 3.0 0.000 0.000 0.094 2.915 md_write_output 11 3.9 0.002 0.035 0.093 2.914 write_trajectory 44 4.9 0.001 0.010 0.090 2.878 write_particle_coordinates 11 5.9 0.090 2.869 0.090 2.869 wfi_extrapolate 11 7.9 0.001 0.001 2.648 2.649 fft_wrap_pw1pw2_140 487 13.2 0.206 0.213 2.518 2.626 mp_alltoall_d11v 2130 13.8 2.358 2.625 2.358 2.625 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 2.149 2.603 calculate_dm_sparse 119 9.5 0.000 0.000 2.431 2.455 calculate_first_density_matrix 1 7.0 0.001 0.004 2.365 2.366 transfer_pw2rs_50 119 14.3 0.141 0.148 1.993 2.294 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.260 2.266 cp_fm_cholesky_invert 11 10.9 2.251 2.259 2.251 2.259 transfer_rs2pw_50 119 11.7 0.151 0.158 1.799 2.114 ot_diis_step 108 11.5 0.012 0.012 2.054 2.057 grid_integrate_task_list 119 12.3 1.797 1.947 1.797 1.947 mp_allgather_i34 2286 14.5 1.029 1.837 1.029 1.837 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.768 1.783 yz_to_x 487 15.3 0.048 0.052 1.663 1.781 acc_transpose_blocks 18288 15.5 0.081 0.083 1.665 1.751 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.677 1.701 dbcsr_complete_redistribute 329 12.2 0.095 0.117 1.459 1.644 transfer_rs2pw_20 119 11.7 0.038 0.039 1.410 1.517 x_to_yz 476 15.9 0.055 0.060 1.494 1.503 cp_fm_cholesky_decompose 22 10.9 1.458 1.462 1.458 1.462 transfer_pw2rs_20 119 14.3 0.041 0.044 1.302 1.416 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.400 1.407 arnoldi_extremal 119 11.4 0.002 0.002 1.368 1.405 arnoldi_normal_ev 119 12.4 0.002 0.003 1.366 1.404 grid_collocate_task_list 119 9.7 1.272 1.362 1.272 1.362 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.349 1.357 mp_waitany 9880 13.7 1.148 1.325 1.148 1.325 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=65.008000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.545455, yerr=1.233151 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 558.522368E+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 0.025 0.048 62.681 62.682 qs_mol_dyn_low 1 2.0 0.003 0.004 62.349 62.383 qs_forces 11 3.9 0.002 0.002 62.274 62.276 qs_energies 11 4.9 0.001 0.002 60.015 60.023 scf_env_do_scf 11 5.9 0.000 0.001 52.896 52.897 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 45.237 45.241 velocity_verlet 10 3.0 0.002 0.002 32.730 32.732 qs_scf_new_mos 108 7.5 0.001 0.001 29.343 29.426 qs_scf_loop_do_ot 108 8.5 0.001 0.001 29.342 29.425 ot_scf_mini 108 9.5 0.002 0.003 27.959 28.011 dbcsr_multiply_generic 2286 12.5 0.102 0.105 27.676 27.905 multiply_cannon 2286 13.5 0.220 0.229 18.893 19.896 multiply_cannon_loop 2286 14.5 1.521 1.616 17.223 17.906 ot_mini 108 10.5 0.001 0.001 15.820 15.892 qs_ot_get_derivative 108 11.5 0.001 0.001 13.579 13.625 rebuild_ks_matrix 119 8.3 0.000 0.000 10.946 11.007 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 10.945 11.007 qs_ks_update_qs_env 119 7.6 0.001 0.001 9.790 9.844 multiply_cannon_multrec 27432 15.5 2.477 3.132 9.246 9.584 mp_waitall_1 137007 16.6 8.368 9.244 8.368 9.244 qs_ot_get_p 119 10.4 0.001 0.002 8.328 8.397 dbcsr_mm_accdrv_process 47916 15.9 6.175 7.901 6.667 8.090 qs_rho_update_rho_low 119 7.7 0.001 0.001 7.828 7.884 calculate_rho_elec 119 8.7 0.040 0.046 7.827 7.883 init_scf_loop 11 6.9 0.000 0.000 7.614 7.618 sum_up_and_integrate 119 10.3 0.002 0.002 7.403 7.409 integrate_v_rspace 119 11.3 0.003 0.003 7.391 7.397 make_m2s 4572 13.5 0.055 0.057 6.185 6.317 make_images 4572 14.5 0.273 0.336 6.075 6.212 prepare_preconditioner 11 7.9 0.000 0.000 6.188 6.199 make_preconditioner 11 8.9 0.000 0.000 6.188 6.199 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.642 6.072 density_rs2pw 119 9.7 0.004 0.004 5.948 6.054 init_scf_run 11 5.9 0.000 0.001 5.374 5.374 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.374 5.374 qs_ot_p2m_diag 50 11.0 0.015 0.023 5.294 5.313 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.921 5.311 potential_pw2rs 119 12.3 0.009 0.009 4.877 4.933 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.620 4.621 pw_transfer 1439 11.6 0.065 0.069 4.181 4.249 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 4.089 4.157 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.103 4.131 transfer_rs2pw 487 10.6 0.004 0.005 3.956 4.056 cp_fm_diag_elpa 50 13.0 0.000 0.000 3.891 3.898 cp_fm_diag_elpa_base 50 14.0 3.808 3.840 3.888 3.894 fft3d_ps 1201 14.6 0.573 0.624 3.611 3.677 make_images_data 4572 15.5 0.048 0.052 3.039 3.585 transfer_pw2rs 487 13.2 0.004 0.004 3.513 3.574 make_images_sizes 4572 15.5 0.005 0.005 2.013 3.243 mp_alltoall_i44 4572 16.5 2.008 3.238 2.008 3.238 hybrid_alltoall_any 4725 16.4 0.065 0.155 2.548 3.196 mp_sendrecv_dv 8211 12.7 3.043 3.092 3.043 3.092 mp_alltoall_z22v 1201 16.6 2.914 2.989 2.914 2.989 calculate_dm_sparse 119 9.5 0.000 0.000 2.693 2.768 fft_wrap_pw1pw2_140 487 13.2 0.243 0.257 2.692 2.761 wfi_extrapolate 11 7.9 0.001 0.001 2.708 2.708 cp_fm_cholesky_invert 11 10.9 2.689 2.698 2.689 2.698 acc_transpose_blocks 27432 15.5 0.120 0.125 2.470 2.631 mp_sum_l 7287 12.8 2.184 2.590 2.184 2.590 calculate_first_density_matrix 1 7.0 0.000 0.001 2.535 2.538 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.362 2.506 apply_single 119 13.6 0.000 0.000 2.362 2.506 mp_alltoall_d11v 2130 13.8 2.262 2.373 2.262 2.373 multiply_cannon_metrocomm1 27432 15.5 0.036 0.037 1.627 2.350 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.328 2.336 ot_diis_step 108 11.5 0.012 0.012 2.161 2.164 dbcsr_complete_redistribute 329 12.2 0.114 0.138 1.675 2.029 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.896 1.911 grid_integrate_task_list 119 12.3 1.793 1.884 1.793 1.884 transfer_rs2pw_50 119 11.7 0.138 0.152 1.667 1.875 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.850 1.863 cp_fm_cholesky_decompose 22 10.9 1.727 1.735 1.727 1.735 yz_to_x 606 15.1 0.049 0.057 1.635 1.705 multiply_cannon_metrocomm3 27432 15.5 0.041 0.042 1.087 1.680 transfer_pw2rs_50 119 14.3 0.127 0.134 1.489 1.650 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.544 1.558 cp_fm_upper_to_full 72 14.2 1.055 1.544 1.055 1.544 acc_transpose_blocks_sync 82296 16.5 1.389 1.538 1.389 1.538 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.080 1.436 jit_kernel_multiply 7 16.3 0.426 1.401 0.426 1.401 x_to_yz 595 16.2 0.063 0.076 1.391 1.397 grid_collocate_task_list 119 9.7 1.248 1.344 1.248 1.344 arnoldi_extremal 119 11.4 0.002 0.002 1.240 1.288 arnoldi_normal_ev 119 12.4 0.002 0.003 1.238 1.286 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.263 1.271 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=62.682000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.727273, yerr=3.694982 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 622.456832E+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 0.020 0.042 52.925 52.926 qs_mol_dyn_low 1 2.0 0.003 0.004 52.267 52.687 qs_forces 11 3.9 0.002 0.002 52.163 52.165 qs_energies 11 4.9 0.002 0.002 49.919 49.931 scf_env_do_scf 11 5.9 0.000 0.001 43.466 43.466 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 37.357 37.359 velocity_verlet 10 3.0 0.002 0.002 27.573 27.576 qs_scf_new_mos 108 7.5 0.001 0.001 22.997 23.082 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.996 23.082 ot_scf_mini 108 9.5 0.002 0.002 21.804 21.888 dbcsr_multiply_generic 2286 12.5 0.096 0.099 21.336 21.714 multiply_cannon 2286 13.5 0.228 0.234 14.439 16.402 multiply_cannon_loop 2286 14.5 0.642 0.666 12.945 13.954 ot_mini 108 10.5 0.001 0.001 11.677 11.814 mp_waitall_1 115863 16.7 8.327 10.125 8.327 10.125 rebuild_ks_matrix 119 8.3 0.000 0.000 9.910 10.044 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 9.909 10.043 qs_ot_get_derivative 108 11.5 0.001 0.001 9.775 9.872 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.872 8.996 qs_ot_get_p 119 10.4 0.002 0.003 7.121 7.211 qs_rho_update_rho_low 119 7.7 0.001 0.001 6.979 6.999 calculate_rho_elec 119 8.7 0.060 0.061 6.979 6.998 sum_up_and_integrate 119 10.3 0.002 0.002 6.764 6.780 integrate_v_rspace 119 11.3 0.003 0.003 6.753 6.769 multiply_cannon_multrec 9144 15.5 1.686 1.847 5.971 6.176 init_scf_loop 11 6.9 0.000 0.000 6.060 6.063 make_m2s 4572 13.5 0.034 0.036 4.857 5.257 make_images 4572 14.5 0.271 0.304 4.767 5.167 density_rs2pw 119 9.7 0.003 0.004 4.943 4.996 prepare_preconditioner 11 7.9 0.000 0.000 4.823 4.835 make_preconditioner 11 8.9 0.000 0.000 4.823 4.835 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.565 4.673 init_scf_run 11 5.9 0.000 0.002 4.655 4.655 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.655 4.655 multiply_cannon_metrocomm1 9144 15.5 0.024 0.025 3.702 4.654 qs_ot_p2m_diag 50 11.0 0.022 0.023 4.590 4.605 dbcsr_mm_accdrv_process 12550 15.8 3.463 4.194 4.174 4.244 potential_pw2rs 119 12.3 0.010 0.011 4.062 4.106 pw_transfer 1439 11.6 0.066 0.068 4.020 4.082 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.065 4.072 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 3.927 3.990 make_images_data 4572 15.5 0.042 0.046 2.338 3.507 fft3d_ps 1201 14.6 0.584 0.598 3.341 3.399 cp_fm_diag_elpa 50 13.0 0.000 0.000 3.332 3.339 cp_fm_diag_elpa_base 50 14.0 3.261 3.313 3.327 3.333 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.241 3.291 hybrid_alltoall_any 4725 16.4 0.065 0.174 1.991 3.287 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 3.211 3.257 transfer_rs2pw 487 10.6 0.004 0.004 2.985 3.083 make_images_sizes 4572 15.5 0.005 0.005 1.734 2.859 mp_alltoall_i44 4572 16.5 1.728 2.854 1.728 2.854 transfer_pw2rs 487 13.2 0.004 0.004 2.774 2.824 fft_wrap_pw1pw2_140 487 13.2 0.321 0.331 2.646 2.713 mp_alltoall_z22v 1201 16.6 2.623 2.703 2.623 2.703 cp_fm_cholesky_invert 11 10.9 2.585 2.597 2.585 2.597 mp_sum_l 7287 12.8 1.591 2.480 1.591 2.480 wfi_extrapolate 11 7.9 0.001 0.001 2.405 2.406 calculate_dm_sparse 119 9.5 0.000 0.000 2.299 2.350 mp_alltoall_d11v 2130 13.8 2.042 2.196 2.042 2.196 mp_sendrecv_dv 5355 12.7 2.131 2.183 2.131 2.183 calculate_first_density_matrix 1 7.0 0.001 0.001 2.158 2.159 grid_integrate_task_list 119 12.3 2.029 2.103 2.029 2.103 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.993 1.997 ot_diis_step 108 11.5 0.013 0.013 1.827 1.828 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.669 1.817 apply_single 119 13.6 0.000 0.000 1.668 1.816 mp_allgather_i34 2286 14.5 0.799 1.743 0.799 1.743 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.566 1.604 cp_fm_cholesky_decompose 22 10.9 1.593 1.601 1.593 1.601 yz_to_x 606 15.1 0.053 0.056 1.451 1.519 grid_collocate_task_list 119 9.7 1.427 1.481 1.427 1.481 acc_transpose_blocks 9144 15.5 0.042 0.043 1.452 1.479 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.451 1.464 jit_kernel_multiply 8 15.6 0.670 1.352 0.670 1.352 dbcsr_complete_redistribute 329 12.2 0.157 0.171 1.274 1.344 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.313 1.316 x_to_yz 595 16.2 0.070 0.074 1.295 1.299 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.279 1.298 transfer_rs2pw_50 119 11.7 0.123 0.124 1.137 1.252 transfer_pw2rs_50 119 14.3 0.109 0.119 1.120 1.231 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.167 1.177 arnoldi_extremal 119 11.4 0.002 0.002 1.066 1.136 arnoldi_normal_ev 119 12.4 0.002 0.004 1.064 1.134 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.024 1.068 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=52.926000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.272727, yerr=4.391954 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 769.105920E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.033 69.358 69.359 qs_mol_dyn_low 1 2.0 0.003 0.004 69.069 69.078 qs_forces 11 3.9 0.002 0.003 68.988 68.992 qs_energies 11 4.9 0.001 0.002 66.483 66.489 scf_env_do_scf 11 5.9 0.001 0.001 58.917 58.917 scf_env_do_scf_inner_loop 108 6.5 0.004 0.008 46.039 46.042 velocity_verlet 10 3.0 0.002 0.002 39.501 39.507 qs_scf_new_mos 108 7.5 0.001 0.001 30.190 30.246 qs_scf_loop_do_ot 108 8.5 0.001 0.001 30.189 30.245 dbcsr_multiply_generic 2286 12.5 0.105 0.108 29.293 29.832 ot_scf_mini 108 9.5 0.002 0.002 28.434 28.515 multiply_cannon 2286 13.5 0.313 0.331 19.201 19.923 multiply_cannon_loop 2286 14.5 0.868 0.885 16.669 18.467 ot_mini 108 10.5 0.001 0.001 16.583 16.679 qs_ot_get_derivative 108 11.5 0.001 0.001 13.687 13.772 mp_waitall_1 94719 16.7 9.387 13.004 9.387 13.004 init_scf_loop 11 6.9 0.000 0.000 12.813 12.818 prepare_preconditioner 11 7.9 0.000 0.000 11.365 11.370 make_preconditioner 11 8.9 0.000 0.000 11.365 11.370 rebuild_ks_matrix 119 8.3 0.000 0.001 11.179 11.326 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.015 11.179 11.326 make_full_inverse_cholesky 11 9.9 0.000 0.000 9.746 11.155 qs_ks_update_qs_env 119 7.6 0.001 0.001 10.080 10.216 multiply_cannon_multrec 9144 15.5 3.332 4.673 8.876 8.946 make_m2s 4572 13.5 0.038 0.038 6.844 8.021 make_images 4572 14.5 0.357 0.383 6.725 7.903 qs_rho_update_rho_low 119 7.7 0.001 0.001 7.500 7.577 calculate_rho_elec 119 8.7 0.118 0.121 7.500 7.576 qs_ot_get_p 119 10.4 0.002 0.002 7.328 7.400 sum_up_and_integrate 119 10.3 0.003 0.003 6.647 6.654 integrate_v_rspace 119 11.3 0.003 0.003 6.636 6.642 dbcsr_mm_accdrv_process 12550 15.8 4.827 6.496 5.403 6.604 make_images_data 4572 15.5 0.046 0.048 3.921 6.140 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 3.926 5.965 hybrid_alltoall_any 4725 16.4 0.089 0.148 3.444 5.575 pw_transfer 1439 11.6 0.068 0.069 5.266 5.338 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.849 5.301 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 5.167 5.240 init_scf_run 11 5.9 0.000 0.001 5.116 5.117 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.116 5.116 density_rs2pw 119 9.7 0.003 0.003 4.989 5.001 cp_fm_upper_to_full 72 14.2 3.304 4.817 3.304 4.817 qs_ot_p2m_diag 50 11.0 0.043 0.044 4.642 4.678 fft3d_ps 1201 14.6 0.611 0.624 4.263 4.335 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.180 4.231 cp_fm_cholesky_invert 11 10.9 4.179 4.190 4.179 4.190 fft_wrap_pw1pw2_140 487 13.2 0.577 0.580 3.986 4.054 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.957 3.964 mp_sum_l 7287 12.8 2.701 3.852 2.701 3.852 dbcsr_complete_redistribute 329 12.2 0.268 0.283 2.805 3.745 potential_pw2rs 119 12.3 0.014 0.014 3.686 3.716 mp_alltoall_z22v 1201 16.6 3.505 3.569 3.505 3.569 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.921 3.440 apply_single 119 13.6 0.000 0.000 2.921 3.440 cp_fm_diag_elpa 50 13.0 0.000 0.000 3.238 3.238 cp_fm_diag_elpa_base 50 14.0 3.049 3.139 3.234 3.236 mp_allgather_i34 2286 14.5 1.465 3.198 1.465 3.198 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.150 3.068 calculate_dm_sparse 119 9.5 0.000 0.000 2.976 3.019 make_images_sizes 4572 15.5 0.005 0.005 1.809 2.996 mp_alltoall_i44 4572 16.5 1.804 2.991 1.804 2.991 mp_alltoall_i22 627 13.8 1.802 2.902 1.802 2.902 mp_alltoall_d11v 2130 13.8 2.734 2.852 2.734 2.852 ot_diis_step 108 11.5 0.015 0.015 2.753 2.756 wfi_extrapolate 11 7.9 0.001 0.001 2.695 2.696 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.614 2.509 transfer_rs2pw 487 10.6 0.005 0.005 2.342 2.390 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.337 2.341 calculate_first_density_matrix 1 7.0 0.001 0.001 2.299 2.303 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.251 2.291 transfer_pw2rs 487 13.2 0.004 0.004 2.230 2.267 grid_integrate_task_list 119 12.3 2.170 2.184 2.170 2.184 cp_fm_cholesky_decompose 22 10.9 2.122 2.138 2.122 2.138 yz_to_x 606 15.1 0.057 0.059 2.017 2.080 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.859 1.926 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.918 1.923 acc_transpose_blocks 9144 15.5 0.044 0.045 1.835 1.864 x_to_yz 595 16.2 0.076 0.077 1.622 1.627 grid_collocate_task_list 119 9.7 1.585 1.594 1.585 1.594 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.478 1.486 mp_sendrecv_dv 2499 12.7 1.447 1.481 1.447 1.481 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=69.359000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=723.454545, yerr=11.719166 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 501.530624E+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 530724. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.057 82.861 82.863 qs_mol_dyn_low 1 2.0 0.003 0.004 82.388 82.438 qs_forces 11 3.9 0.004 0.009 82.294 82.296 qs_energies 11 4.9 0.002 0.010 79.447 79.465 scf_env_do_scf 11 5.9 0.001 0.002 70.376 70.379 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.691 64.691 dbcsr_multiply_generic 2055 12.4 0.107 0.118 51.444 51.670 qs_scf_new_mos 99 7.5 0.000 0.001 47.797 47.909 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.797 47.908 ot_scf_mini 99 9.5 0.002 0.005 45.380 45.516 multiply_cannon 2055 13.4 0.186 0.190 42.836 43.616 velocity_verlet 10 3.0 0.003 0.006 43.488 43.488 multiply_cannon_loop 2055 14.4 1.790 1.830 41.847 42.676 ot_mini 99 10.5 0.001 0.001 26.808 26.940 qs_ot_get_derivative 99 11.5 0.001 0.001 19.943 20.084 multiply_cannon_multrec 49320 15.4 11.393 12.003 17.389 18.159 rebuild_ks_matrix 110 8.3 0.000 0.000 14.431 14.551 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.431 14.551 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.659 12.777 mp_waitall_1 220248 16.4 10.955 11.690 10.955 11.690 multiply_cannon_sync_h2d 49320 15.4 9.611 10.234 9.611 10.234 qs_ot_get_p 110 10.4 0.002 0.004 9.956 10.070 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.574 8.145 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.301 7.797 apply_single 110 13.6 0.000 0.001 7.301 7.797 multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.661 7.625 sum_up_and_integrate 110 10.3 0.002 0.003 6.929 6.940 init_scf_run 11 5.9 0.000 0.001 6.937 6.937 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.937 6.937 integrate_v_rspace 110 11.3 0.003 0.003 6.904 6.918 qs_ot_p2m_diag 48 11.0 0.013 0.019 6.705 6.733 ot_diis_step 99 11.5 0.006 0.006 6.638 6.638 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.206 6.316 calculate_rho_elec 110 8.6 0.021 0.024 6.206 6.316 dbcsr_mm_accdrv_process 87628 16.1 3.029 3.125 5.865 6.170 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.817 5.817 init_scf_loop 11 6.9 0.001 0.006 5.660 5.660 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.449 5.528 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.235 5.260 cp_fm_diag_elpa_base 48 14.0 5.222 5.248 5.233 5.259 mp_sum_l 6594 12.7 4.207 5.000 4.207 5.000 wfi_extrapolate 11 7.9 0.001 0.001 4.090 4.091 make_m2s 4110 13.4 0.061 0.066 3.957 4.058 make_images 4110 14.4 0.178 0.190 3.861 3.966 calculate_dm_sparse 110 9.5 0.001 0.001 3.798 3.896 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.492 3.667 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.641 3.646 prepare_preconditioner 11 7.9 0.000 0.000 3.482 3.501 make_preconditioner 11 8.9 0.000 0.002 3.482 3.501 density_rs2pw 110 9.6 0.004 0.005 3.286 3.479 grid_integrate_task_list 110 12.3 3.239 3.410 3.239 3.410 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.313 3.354 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.273 3.347 make_full_inverse_cholesky 11 9.9 0.000 0.001 3.283 3.330 pw_transfer 1331 11.6 0.055 0.069 3.017 3.092 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.928 3.005 calculate_first_density_matrix 1 7.0 0.001 0.006 2.745 2.749 acc_transpose_blocks 49320 15.4 0.214 0.221 2.586 2.663 potential_pw2rs 110 12.3 0.006 0.006 2.599 2.616 jit_kernel_multiply 13 15.9 2.560 2.585 2.560 2.585 fft_wrap_pw1pw2_140 451 13.1 0.390 0.430 2.465 2.548 mp_alltoall_d11v 2046 13.8 1.953 2.381 1.953 2.381 grid_collocate_task_list 110 9.6 2.154 2.277 2.154 2.277 fft3d_ps 1111 14.6 0.796 0.883 2.225 2.276 transfer_rs2pw 451 10.6 0.005 0.006 1.930 2.080 mp_waitany 14300 13.8 1.813 1.989 1.813 1.989 mp_sum_d 3889 11.9 1.401 1.942 1.401 1.942 cp_fm_cholesky_invert 11 10.9 1.932 1.935 1.932 1.935 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.907 1.927 make_images_data 4110 15.4 0.043 0.046 1.729 1.848 transfer_pw2rs 451 13.1 0.006 0.007 1.759 1.769 hybrid_alltoall_any 4261 16.3 0.084 0.482 1.519 1.749 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.654 1.677 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.863000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.636364, yerr=2.568081 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 594.526208E+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 2530400. 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 0.022 0.047 111.465 111.466 qs_mol_dyn_low 1 2.0 0.003 0.004 110.948 110.976 qs_forces 11 3.9 0.003 0.004 110.816 110.821 qs_energies 11 4.9 0.001 0.002 106.617 106.624 scf_env_do_scf 11 5.9 0.000 0.001 95.249 95.252 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 77.883 77.885 velocity_verlet 10 3.0 0.005 0.010 57.561 57.564 qs_scf_new_mos 99 7.5 0.001 0.001 52.206 52.306 qs_scf_loop_do_ot 99 8.5 0.001 0.001 52.205 52.305 ot_scf_mini 99 9.5 0.003 0.003 50.132 50.224 dbcsr_multiply_generic 2055 12.4 0.120 0.126 46.977 47.289 multiply_cannon 2055 13.4 0.227 0.249 34.022 35.581 multiply_cannon_loop 2055 14.4 1.165 1.197 31.585 32.755 ot_mini 99 10.5 0.001 0.001 25.052 25.167 rebuild_ks_matrix 110 8.3 0.000 0.000 19.487 19.598 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.021 19.486 19.598 qs_ot_get_derivative 99 11.5 0.001 0.001 18.887 18.976 qs_ot_get_p 110 10.4 0.001 0.002 17.280 17.413 qs_ks_update_qs_env 110 7.6 0.001 0.001 17.259 17.351 init_scf_loop 11 6.9 0.000 0.000 17.247 17.250 mp_waitall_1 176588 16.5 14.677 17.167 14.677 17.167 multiply_cannon_multrec 24660 15.4 6.801 8.586 13.869 15.900 prepare_preconditioner 11 7.9 0.000 0.000 14.505 14.528 make_preconditioner 11 8.9 0.000 0.000 14.505 14.528 make_full_inverse_cholesky 11 9.9 0.000 0.000 13.837 14.087 qs_ot_p2m_diag 48 11.0 0.029 0.044 13.031 13.067 cp_dbcsr_syevd 48 12.0 0.003 0.003 12.185 12.187 sum_up_and_integrate 110 10.3 0.002 0.004 11.528 11.544 integrate_v_rspace 110 11.3 0.002 0.003 11.501 11.516 qs_rho_update_rho_low 110 7.6 0.001 0.001 11.360 11.392 calculate_rho_elec 110 8.6 0.039 0.047 11.359 11.391 cp_fm_diag_elpa 48 13.0 0.000 0.000 10.467 10.482 cp_fm_diag_elpa_base 48 14.0 10.325 10.408 10.461 10.475 make_m2s 4110 13.4 0.058 0.060 9.464 9.951 make_images 4110 14.4 0.405 0.452 9.351 9.836 density_rs2pw 110 9.6 0.004 0.004 8.300 8.500 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.737 8.439 init_scf_run 11 5.9 0.000 0.002 8.379 8.380 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.378 8.380 pw_transfer 1331 11.6 0.067 0.075 7.430 7.740 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 7.322 7.636 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.730 7.408 apply_single 110 13.6 0.000 0.001 6.729 7.408 cp_fm_cholesky_invert 11 10.9 7.236 7.255 7.236 7.255 dbcsr_mm_accdrv_process 52282 16.1 5.542 6.492 6.903 7.223 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.510 7.208 multiply_cannon_sync_h2d 24660 15.4 6.155 7.177 6.155 7.177 potential_pw2rs 110 12.3 0.008 0.009 6.915 7.039 fft3d_ps 1111 14.6 1.114 1.354 6.435 6.768 ot_diis_step 99 11.5 0.010 0.010 6.070 6.071 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.764 5.823 make_images_data 4110 15.4 0.049 0.053 4.962 5.712 wfi_extrapolate 11 7.9 0.001 0.001 5.496 5.497 cp_fm_cholesky_decompose 22 10.9 5.186 5.197 5.186 5.197 hybrid_alltoall_any 4261 16.3 0.106 0.452 4.223 5.059 mp_alltoall_z22v 1111 16.6 4.759 5.020 4.759 5.020 transfer_rs2pw 451 10.6 0.006 0.007 4.594 4.818 make_images_sizes 4110 15.4 0.005 0.005 3.055 4.716 mp_alltoall_i44 4110 16.4 3.050 4.712 3.050 4.712 transfer_pw2rs 451 13.1 0.005 0.006 4.418 4.575 fft_wrap_pw1pw2_140 451 13.1 0.444 0.456 4.203 4.478 mp_alltoall_d11v 2046 13.8 3.724 4.340 3.724 4.340 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.806 3.814 mp_sum_l 6594 12.7 2.906 3.802 2.906 3.802 calculate_dm_sparse 110 9.5 0.001 0.001 3.482 3.521 grid_integrate_task_list 110 12.3 3.024 3.340 3.024 3.340 mp_allgather_i34 2055 14.4 1.740 3.274 1.740 3.274 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.114 3.158 dbcsr_complete_redistribute 325 12.2 0.225 0.280 2.454 2.946 yz_to_x 451 15.2 0.088 0.102 2.736 2.909 mp_sendrecv_dv 10340 12.6 2.734 2.844 2.734 2.844 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.770 2.794 calculate_first_density_matrix 1 7.0 0.000 0.001 2.688 2.689 mp_waitany 10164 13.8 2.302 2.500 2.302 2.500 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.418 2.435 grid_collocate_task_list 110 9.6 2.171 2.321 2.171 2.321 transfer_rs2pw_20 110 11.6 0.061 0.064 2.013 2.298 transfer_pw2rs_20 110 14.3 0.073 0.077 1.946 2.238 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=111.466000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.636364, yerr=6.892324 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 668.413952E+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 0.012 0.032 60.042 60.043 qs_mol_dyn_low 1 2.0 0.003 0.003 59.713 59.727 qs_forces 11 3.9 0.003 0.005 59.545 59.547 qs_energies 11 4.9 0.001 0.002 56.358 56.362 scf_env_do_scf 11 5.9 0.000 0.001 48.141 48.141 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.614 39.614 velocity_verlet 10 3.0 0.001 0.002 32.492 32.496 dbcsr_multiply_generic 2055 12.4 0.106 0.111 28.809 29.105 qs_scf_new_mos 99 7.5 0.001 0.001 25.102 25.206 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.101 25.205 ot_scf_mini 99 9.5 0.002 0.003 23.858 23.976 multiply_cannon 2055 13.4 0.214 0.220 22.652 23.739 multiply_cannon_loop 2055 14.4 0.814 0.848 21.520 22.661 ot_mini 99 10.5 0.001 0.001 13.662 13.777 rebuild_ks_matrix 110 8.3 0.000 0.000 12.060 12.210 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.060 12.210 multiply_cannon_multrec 16440 15.4 3.730 5.002 10.038 11.252 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.607 10.741 mp_waitall_1 139946 16.5 6.854 9.770 6.854 9.770 qs_ot_get_derivative 99 11.5 0.001 0.001 9.272 9.393 init_scf_loop 11 6.9 0.000 0.000 8.494 8.494 multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 4.271 7.272 prepare_preconditioner 11 7.9 0.000 0.000 6.769 6.789 make_preconditioner 11 8.9 0.000 0.000 6.769 6.789 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.085 6.448 dbcsr_mm_accdrv_process 34862 16.1 5.465 5.884 6.152 6.297 sum_up_and_integrate 110 10.3 0.002 0.002 6.239 6.255 integrate_v_rspace 110 11.3 0.003 0.003 6.213 6.229 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.688 5.700 calculate_rho_elec 110 8.6 0.059 0.059 5.687 5.699 init_scf_run 11 5.9 0.000 0.001 5.644 5.644 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.643 5.644 qs_ot_get_p 110 10.4 0.001 0.002 5.369 5.516 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.819 5.336 apply_single 110 13.6 0.000 0.000 4.819 5.336 make_m2s 4110 13.4 0.050 0.051 4.165 4.512 make_images 4110 14.4 0.398 0.523 4.050 4.396 ot_diis_step 99 11.5 0.011 0.011 4.359 4.359 multiply_cannon_sync_h2d 16440 15.4 3.269 3.928 3.269 3.928 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.233 3.783 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.742 3.747 pw_transfer 1331 11.6 0.065 0.072 3.575 3.615 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.469 3.512 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.369 3.370 grid_integrate_task_list 110 12.3 3.205 3.340 3.205 3.340 density_rs2pw 110 9.6 0.004 0.005 2.936 3.203 fft_wrap_pw1pw2_140 451 13.1 0.579 0.586 3.004 3.048 wfi_extrapolate 11 7.9 0.001 0.001 2.997 2.997 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.905 2.906 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.837 2.845 cp_fm_diag_elpa_base 48 14.0 2.772 2.803 2.836 2.844 make_images_data 4110 15.4 0.046 0.049 2.363 2.819 hybrid_alltoall_any 4261 16.3 0.109 0.382 2.103 2.794 cp_fm_cholesky_invert 11 10.9 2.640 2.648 2.640 2.648 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.566 2.628 calculate_dm_sparse 110 9.5 0.001 0.001 2.564 2.596 calculate_first_density_matrix 1 7.0 0.001 0.003 2.554 2.557 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.450 2.513 fft3d_ps 1111 14.6 1.093 1.110 2.411 2.447 grid_collocate_task_list 110 9.6 2.215 2.413 2.215 2.413 multiply_cannon_metrocomm4 14385 15.4 0.049 0.052 0.865 2.411 mp_irecv_dv 48980 15.7 0.789 2.277 0.789 2.277 qs_energies_init_hamiltonians 11 5.9 0.002 0.007 2.139 2.140 potential_pw2rs 110 12.3 0.011 0.012 2.099 2.105 mp_sum_l 6594 12.7 1.370 2.071 1.370 2.071 mp_alltoall_d11v 2046 13.8 1.738 1.934 1.738 1.934 dbcsr_complete_redistribute 325 12.2 0.326 0.378 1.453 1.929 cp_fm_upper_to_full 70 14.2 1.418 1.798 1.418 1.798 acc_transpose_blocks 16440 15.4 0.078 0.080 1.643 1.715 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.646 1.662 cp_fm_cholesky_decompose 22 10.9 1.549 1.567 1.549 1.567 mp_allgather_i34 2055 14.4 0.442 1.543 0.442 1.543 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.507 1.518 transfer_rs2pw 451 10.6 0.005 0.006 1.257 1.513 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.372 1.476 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.972 1.428 mp_waitany 17072 13.8 1.116 1.422 1.116 1.422 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.239 1.320 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.270 1.279 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.043000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.818182, yerr=9.212819 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 731.873280E+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 0.009 0.032 67.192 67.193 qs_mol_dyn_low 1 2.0 0.003 0.006 66.932 66.942 qs_forces 11 3.9 0.003 0.005 66.842 66.845 qs_energies 11 4.9 0.001 0.002 63.441 63.447 scf_env_do_scf 11 5.9 0.000 0.001 54.401 54.403 scf_env_do_scf_inner_loop 99 6.5 0.003 0.009 42.544 42.546 velocity_verlet 10 3.0 0.002 0.003 37.616 37.619 dbcsr_multiply_generic 2055 12.4 0.114 0.120 31.213 31.421 qs_scf_new_mos 99 7.5 0.001 0.001 27.986 28.083 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.986 28.082 ot_scf_mini 99 9.5 0.002 0.003 26.289 26.383 multiply_cannon 2055 13.4 0.237 0.249 24.015 25.152 multiply_cannon_loop 2055 14.4 1.397 1.467 22.628 23.294 ot_mini 99 10.5 0.001 0.001 15.035 15.159 multiply_cannon_multrec 24660 15.4 4.067 6.774 13.014 14.167 rebuild_ks_matrix 110 8.3 0.000 0.000 11.919 12.018 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 11.918 12.018 init_scf_loop 11 6.9 0.000 0.000 11.811 11.813 qs_ot_get_derivative 99 11.5 0.001 0.001 10.808 10.905 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.523 10.610 prepare_preconditioner 11 7.9 0.000 0.000 10.067 10.080 make_preconditioner 11 8.9 0.000 0.000 10.067 10.080 dbcsr_mm_accdrv_process 52304 16.0 7.710 8.953 8.790 9.798 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.302 9.761 mp_waitall_1 121746 16.5 4.369 6.366 4.369 6.366 init_scf_run 11 5.9 0.000 0.005 6.297 6.298 scf_env_initial_rho_setup 11 6.9 0.003 0.004 6.297 6.298 qs_ot_get_p 110 10.4 0.001 0.002 6.132 6.291 sum_up_and_integrate 110 10.3 0.002 0.002 6.249 6.262 integrate_v_rspace 110 11.3 0.003 0.005 6.223 6.235 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.838 5.847 calculate_rho_elec 110 8.6 0.078 0.081 5.837 5.847 make_m2s 4110 13.4 0.060 0.061 5.517 5.804 make_images 4110 14.4 0.579 0.698 5.375 5.658 cp_fm_upper_to_full 70 14.2 3.362 4.863 3.362 4.863 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.192 4.210 ot_diis_step 99 11.5 0.011 0.011 4.188 4.188 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.085 4.171 apply_single 110 13.6 0.000 0.000 4.085 4.171 dbcsr_complete_redistribute 325 12.2 0.421 0.478 2.688 3.814 pw_transfer 1331 11.6 0.065 0.075 3.681 3.716 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.590 3.633 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.625 3.626 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.575 3.613 calculate_dm_sparse 110 9.5 0.001 0.001 3.440 3.479 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.390 3.444 grid_integrate_task_list 110 12.3 3.285 3.436 3.285 3.436 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.496 3.314 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.137 3.253 calculate_first_density_matrix 1 7.0 0.000 0.001 3.198 3.201 density_rs2pw 110 9.6 0.004 0.004 2.962 3.122 fft_wrap_pw1pw2_140 451 13.1 0.610 0.631 3.057 3.100 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.052 3.062 cp_fm_diag_elpa_base 48 14.0 2.899 2.964 3.050 3.060 make_images_data 4110 15.4 0.049 0.053 2.697 3.013 wfi_extrapolate 11 7.9 0.001 0.001 3.000 3.000 acc_transpose_blocks 24660 15.4 0.115 0.118 2.747 2.933 hybrid_alltoall_any 4261 16.3 0.123 0.465 2.302 2.895 mp_alltoall_i22 605 13.7 1.653 2.868 1.653 2.868 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.755 2.855 cp_fm_cholesky_invert 11 10.9 2.839 2.849 2.839 2.849 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.827 2.830 multiply_cannon_sync_h2d 24660 15.4 2.371 2.531 2.371 2.531 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.452 2.489 fft3d_ps 1111 14.6 1.089 1.121 2.458 2.473 grid_collocate_task_list 110 9.6 2.265 2.439 2.265 2.439 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.241 2.244 potential_pw2rs 110 12.3 0.012 0.013 2.061 2.067 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.988 2.004 mp_alltoall_d11v 2046 13.8 1.770 1.931 1.770 1.931 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.820 1.851 cp_fm_cholesky_decompose 22 10.9 1.725 1.769 1.725 1.769 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.609 1.710 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.638 1.649 mp_sum_l 6594 12.7 0.996 1.623 0.996 1.623 multiply_cannon_metrocomm4 20550 15.4 0.063 0.066 0.880 1.548 mp_allgather_i34 2055 14.4 0.469 1.472 0.469 1.472 acc_transpose_blocks_sync 73980 16.4 1.373 1.464 1.373 1.464 mp_irecv_dv 62702 16.1 0.773 1.411 0.773 1.411 transfer_rs2pw 451 10.6 0.005 0.005 1.204 1.395 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.193000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=694.545455, yerr=7.878205 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 851.734528E+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 0.025 0.050 56.424 56.431 qs_mol_dyn_low 1 2.0 0.003 0.003 56.053 56.077 qs_forces 11 3.9 0.003 0.003 55.759 55.760 qs_energies 11 4.9 0.001 0.002 52.116 52.122 scf_env_do_scf 11 5.9 0.000 0.001 43.496 43.496 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 35.594 35.595 velocity_verlet 10 3.0 0.002 0.002 31.585 31.602 dbcsr_multiply_generic 2055 12.4 0.104 0.109 23.629 23.838 qs_scf_new_mos 99 7.5 0.001 0.001 21.113 21.198 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.112 21.197 ot_scf_mini 99 9.5 0.002 0.002 19.861 19.930 multiply_cannon 2055 13.4 0.239 0.254 18.040 19.286 multiply_cannon_loop 2055 14.4 0.602 0.627 16.797 17.174 rebuild_ks_matrix 110 8.3 0.000 0.000 11.594 11.662 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 11.593 11.661 ot_mini 99 10.5 0.001 0.001 11.005 11.074 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.315 10.376 multiply_cannon_multrec 8220 15.4 3.247 4.829 7.905 9.087 init_scf_loop 11 6.9 0.000 0.000 7.853 7.855 mp_waitall_1 103326 16.6 5.885 7.554 5.885 7.554 qs_ot_get_derivative 99 11.5 0.001 0.001 7.216 7.284 sum_up_and_integrate 110 10.3 0.002 0.003 6.219 6.232 integrate_v_rspace 110 11.3 0.003 0.003 6.191 6.204 prepare_preconditioner 11 7.9 0.000 0.000 6.193 6.203 make_preconditioner 11 8.9 0.000 0.000 6.193 6.203 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.948 5.966 calculate_rho_elec 110 8.6 0.114 0.115 5.948 5.966 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.783 5.860 dbcsr_mm_accdrv_process 17442 15.9 3.278 4.305 4.517 5.501 init_scf_run 11 5.9 0.000 0.001 5.338 5.338 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.337 5.338 qs_ot_get_p 110 10.4 0.001 0.002 4.910 4.976 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.072 4.672 make_m2s 4110 13.4 0.038 0.040 4.207 4.386 make_images 4110 14.4 0.653 0.713 4.077 4.252 pw_transfer 1331 11.6 0.066 0.072 3.925 3.955 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.803 3.870 apply_single 110 13.6 0.000 0.000 3.802 3.870 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.817 3.851 ot_diis_step 99 11.5 0.012 0.012 3.767 3.767 qs_ot_p2m_diag 48 11.0 0.081 0.085 3.526 3.531 grid_integrate_task_list 110 12.3 3.375 3.509 3.375 3.509 fft_wrap_pw1pw2_140 451 13.1 0.777 0.790 3.307 3.340 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.181 3.182 cp_fm_cholesky_invert 11 10.9 3.030 3.033 3.030 3.033 density_rs2pw 110 9.6 0.004 0.004 2.932 3.001 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.823 2.824 wfi_extrapolate 11 7.9 0.001 0.001 2.738 2.739 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.652 2.654 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.617 2.624 cp_fm_diag_elpa_base 48 14.0 2.562 2.583 2.615 2.622 calculate_dm_sparse 110 9.5 0.001 0.001 2.569 2.612 hybrid_alltoall_any 4261 16.3 0.200 0.849 2.227 2.608 multiply_cannon_sync_h2d 8220 15.4 2.353 2.513 2.353 2.513 fft3d_ps 1111 14.6 1.138 1.182 2.484 2.512 make_images_data 4110 15.4 0.041 0.047 2.220 2.507 calculate_first_density_matrix 1 7.0 0.001 0.001 2.503 2.504 grid_collocate_task_list 110 9.6 2.369 2.479 2.369 2.479 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.276 2.303 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.091 2.138 potential_pw2rs 110 12.3 0.015 0.015 2.010 2.014 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.784 2.001 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.953 1.987 mp_alltoall_d11v 2046 13.8 1.736 1.900 1.736 1.900 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.654 1.769 cp_fm_cholesky_decompose 22 10.9 1.713 1.730 1.713 1.730 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.607 1.615 dbcsr_complete_redistribute 325 12.2 0.560 0.582 1.456 1.545 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.522 1.535 acc_transpose_blocks 8220 15.4 0.040 0.041 1.428 1.471 mp_allgather_i34 2055 14.4 0.413 1.461 0.413 1.461 qs_create_task_list 11 7.9 0.000 0.000 1.212 1.313 generate_qs_task_list 11 8.9 0.372 0.439 1.212 1.313 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.477 1.274 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.218 1.251 jit_kernel_multiply 6 15.4 0.928 1.247 0.928 1.247 mp_irecv_dv 24056 15.7 0.450 1.233 0.450 1.233 transfer_rs2pw 451 10.6 0.005 0.005 1.122 1.196 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.744 1.195 mp_alltoall_z22v 1111 16.6 1.113 1.155 1.113 1.155 mp_waitany 9240 13.8 1.051 1.138 1.051 1.138 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.431000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=804.818182, yerr=10.936330 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 1.374609E+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 0.016 0.037 90.062 90.064 qs_mol_dyn_low 1 2.0 0.016 0.113 89.671 89.684 qs_forces 11 3.9 0.084 0.098 89.572 89.588 qs_energies 11 4.9 0.001 0.002 85.296 85.303 scf_env_do_scf 11 5.9 0.001 0.001 74.996 74.997 velocity_verlet 10 3.0 0.002 0.002 56.914 56.921 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 46.184 46.187 dbcsr_multiply_generic 2055 12.4 0.119 0.125 30.369 30.465 init_scf_loop 11 6.9 0.000 0.000 28.732 28.736 qs_scf_new_mos 99 7.5 0.001 0.001 28.297 28.330 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.297 28.330 prepare_preconditioner 11 7.9 0.000 0.000 26.678 26.686 make_preconditioner 11 8.9 0.000 0.000 26.678 26.686 ot_scf_mini 99 9.5 0.002 0.002 26.474 26.499 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.959 26.145 multiply_cannon 2055 13.4 0.335 0.367 22.774 23.567 multiply_cannon_loop 2055 14.4 0.827 0.842 20.959 21.244 cp_fm_upper_to_full 70 14.2 12.652 18.107 12.652 18.107 ot_mini 99 10.5 0.001 0.001 14.802 14.830 rebuild_ks_matrix 110 8.3 0.000 0.001 13.997 14.032 qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.017 13.997 14.032 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.683 12.714 dbcsr_complete_redistribute 325 12.2 1.008 1.041 7.401 10.571 qs_ot_get_derivative 99 11.5 0.001 0.001 10.193 10.219 multiply_cannon_multrec 8220 15.4 4.222 4.466 9.956 10.185 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.309 9.487 mp_waitall_1 84994 16.7 7.921 8.897 7.921 8.897 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.703 8.859 mp_alltoall_i22 605 13.7 5.334 8.498 5.334 8.498 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.402 7.434 calculate_rho_elec 110 8.6 0.224 0.225 7.402 7.433 sum_up_and_integrate 110 10.3 0.002 0.002 7.069 7.086 integrate_v_rspace 110 11.3 0.004 0.004 7.041 7.057 qs_ot_get_p 110 10.4 0.002 0.003 6.309 6.340 make_m2s 4110 13.4 0.044 0.044 5.774 6.252 make_images 4110 14.4 0.890 0.945 5.584 6.061 init_scf_run 11 5.9 0.001 0.005 5.966 5.967 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.965 5.966 dbcsr_mm_accdrv_process 11614 15.7 3.984 4.846 5.585 5.797 cp_fm_cholesky_invert 11 10.9 5.564 5.569 5.564 5.569 pw_transfer 1331 11.6 0.074 0.075 5.303 5.313 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.760 5.235 apply_single 110 13.6 0.000 0.000 4.760 5.235 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.927 5.228 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.186 5.197 qs_ot_p2m_diag 48 11.0 0.152 0.157 4.601 4.610 ot_diis_step 99 11.5 0.016 0.017 4.591 4.591 fft_wrap_pw1pw2_140 451 13.1 1.278 1.283 4.467 4.476 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.062 4.062 density_rs2pw 110 9.6 0.004 0.004 3.782 3.799 hybrid_alltoall_any 4261 16.3 0.262 0.564 3.018 3.794 make_images_data 4110 15.4 0.046 0.049 3.050 3.771 grid_integrate_task_list 110 12.3 3.697 3.760 3.697 3.760 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 3.692 3.699 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.135 3.598 wfi_extrapolate 11 7.9 0.001 0.001 3.437 3.438 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.436 3.436 cp_fm_diag_elpa_base 48 14.0 2.871 3.093 3.434 3.434 calculate_dm_sparse 110 9.5 0.001 0.001 3.234 3.261 fft3d_ps 1111 14.6 1.300 1.307 3.240 3.253 multiply_cannon_sync_h2d 8220 15.4 3.121 3.139 3.121 3.139 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.983 2.985 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.803 2.820 grid_collocate_task_list 110 9.6 2.684 2.708 2.684 2.708 potential_pw2rs 110 12.3 0.021 0.021 2.474 2.477 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.431 2.442 calculate_first_density_matrix 1 7.0 0.001 0.002 2.405 2.406 mp_alltoall_d11v 2046 13.8 2.322 2.395 2.322 2.395 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.204 2.276 cp_fm_cholesky_decompose 22 10.9 2.246 2.267 2.246 2.267 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.105 2.187 qs_create_task_list 11 7.9 0.000 0.000 1.887 1.929 generate_qs_task_list 11 8.9 0.728 0.780 1.887 1.929 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.921 1.925 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.843 1.877 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.064000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1245.272727, yerr=58.803356 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/15/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 1.094965E+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 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 631.734272E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 2758880. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.111 216.394 216.404 qs_mol_dyn_low 1 2.0 0.005 0.014 215.502 215.592 qs_forces 11 3.9 0.005 0.005 215.367 215.371 qs_energies 11 4.9 0.003 0.014 209.631 209.653 scf_env_do_scf 11 5.9 0.001 0.003 192.575 192.579 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 170.561 170.564 qs_scf_new_mos 117 7.6 0.001 0.001 129.439 129.678 qs_scf_loop_do_ot 117 8.6 0.001 0.001 129.438 129.677 dbcsr_multiply_generic 2507 12.6 0.181 0.184 128.401 129.017 velocity_verlet 10 3.0 0.002 0.005 128.540 128.542 ot_scf_mini 117 9.6 0.003 0.005 122.679 122.922 multiply_cannon 2507 13.6 0.241 0.250 102.787 104.560 multiply_cannon_loop 2507 14.6 2.411 2.469 100.407 102.414 ot_mini 117 10.6 0.001 0.001 68.660 68.903 qs_ot_get_derivative 117 11.6 0.001 0.001 43.633 43.869 multiply_cannon_multrec 60168 15.6 31.774 33.738 41.539 43.569 rebuild_ks_matrix 128 8.3 0.001 0.001 34.585 34.898 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.018 34.584 34.897 mp_waitall_1 267128 16.5 30.727 33.299 30.727 33.299 qs_ot_get_p 128 10.4 0.001 0.001 31.615 31.867 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.048 31.314 multiply_cannon_sync_h2d 60168 15.6 26.150 28.479 26.150 28.479 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.492 25.218 apply_single 128 13.6 0.001 0.001 24.492 25.218 ot_diis_step 117 11.6 0.008 0.008 24.716 24.717 qs_ot_p2m_diag 83 11.4 0.079 0.092 24.645 24.693 init_scf_loop 11 6.9 0.001 0.007 21.924 21.925 cp_dbcsr_syevd 83 12.4 0.005 0.005 21.814 21.815 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 21.130 21.282 multiply_cannon_metrocomm3 60168 15.6 0.120 0.125 16.668 19.413 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.694 18.726 cp_fm_diag_elpa_base 83 14.4 18.607 18.659 18.690 18.722 prepare_preconditioner 11 7.9 0.000 0.000 17.180 17.230 make_preconditioner 11 8.9 0.000 0.001 17.180 17.230 make_full_inverse_cholesky 11 9.9 0.000 0.001 16.337 16.506 make_m2s 5014 13.6 0.105 0.113 14.814 15.188 make_images 5014 14.6 0.402 0.422 14.630 15.014 sum_up_and_integrate 128 10.3 0.002 0.004 14.756 14.773 integrate_v_rspace 128 11.3 0.004 0.004 14.698 14.716 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.095 14.256 calculate_rho_elec 128 8.7 0.045 0.064 14.094 14.256 init_scf_run 11 5.9 0.000 0.002 12.747 12.747 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.746 12.747 mp_sum_l 7950 12.9 9.592 10.735 9.592 10.735 dbcsr_mm_accdrv_process 124484 16.2 4.723 4.884 9.336 9.891 cp_fm_cholesky_invert 11 10.9 9.821 9.829 9.821 9.829 wfi_extrapolate 11 7.9 0.001 0.001 9.371 9.371 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.611 8.776 calculate_dm_sparse 128 9.5 0.001 0.001 8.594 8.684 pw_transfer 1547 11.6 0.074 0.090 8.449 8.649 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.246 8.444 multiply_cannon_metrocomm1 60168 15.6 0.095 0.099 6.767 8.423 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.170 8.279 make_images_data 5014 15.6 0.067 0.074 7.275 8.228 density_rs2pw 128 9.7 0.006 0.007 7.553 8.198 hybrid_alltoall_any 5200 16.5 0.295 2.267 6.366 7.532 grid_integrate_task_list 128 12.3 7.052 7.470 7.052 7.470 fft_wrap_pw1pw2_140 523 13.2 1.122 1.171 7.064 7.258 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.005 6.832 6.847 fft3d_ps 1291 14.7 2.194 2.837 6.256 6.608 mp_alltoall_d11v 2415 14.1 4.994 6.206 4.994 6.206 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.855 5.972 grid_collocate_task_list 128 9.7 4.843 5.359 4.843 5.359 potential_pw2rs 128 12.3 0.009 0.010 5.057 5.101 cp_fm_cholesky_decompose 22 10.9 5.064 5.077 5.064 5.077 mp_sum_d 4470 12.1 3.644 4.366 3.644 4.366 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=216.404000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.636364, yerr=6.328474 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 840.839168E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57903. MP_Allreduce 11138 958. MP_Sync 87 MP_Alltoall 1983 5098459. 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 0.038 0.079 213.206 213.208 qs_mol_dyn_low 1 2.0 0.003 0.004 212.558 212.586 qs_forces 11 3.9 0.005 0.009 212.193 212.195 qs_energies 11 4.9 0.005 0.016 205.131 205.150 scf_env_do_scf 11 5.9 0.001 0.003 187.221 187.232 scf_env_do_scf_inner_loop 118 6.6 0.004 0.010 148.418 148.421 velocity_verlet 10 3.0 0.002 0.004 135.008 135.015 qs_scf_new_mos 118 7.6 0.001 0.001 105.447 105.945 qs_scf_loop_do_ot 118 8.6 0.001 0.001 105.446 105.944 dbcsr_multiply_generic 2527 12.6 0.191 0.197 104.013 105.419 ot_scf_mini 118 9.6 0.005 0.011 100.261 100.881 multiply_cannon 2527 13.6 0.511 0.574 79.544 84.628 multiply_cannon_loop 2527 14.6 1.584 1.658 75.487 78.285 ot_mini 118 10.6 0.001 0.001 54.460 54.983 mp_waitall_1 216438 16.6 27.523 41.001 27.523 41.001 init_scf_loop 11 6.9 0.002 0.007 38.700 38.702 multiply_cannon_multrec 30324 15.6 20.884 25.185 31.512 36.292 rebuild_ks_matrix 129 8.3 0.001 0.001 35.106 35.740 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.022 35.106 35.740 prepare_preconditioner 11 7.9 0.000 0.000 33.968 34.030 make_preconditioner 11 8.9 0.001 0.003 33.968 34.030 make_full_inverse_cholesky 11 9.9 0.000 0.001 32.317 33.035 qs_ot_get_derivative 118 11.6 0.001 0.002 31.846 32.429 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.699 32.274 multiply_cannon_metrocomm3 30324 15.6 0.097 0.103 16.610 30.184 qs_ot_get_p 129 10.4 0.001 0.002 26.939 27.541 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.520 23.753 apply_single 129 13.6 0.001 0.001 22.520 23.752 ot_diis_step 118 11.6 0.014 0.015 22.411 22.415 qs_ot_p2m_diag 83 11.4 0.189 0.217 21.119 21.152 multiply_cannon_sync_h2d 30324 15.6 17.920 20.691 17.920 20.691 cp_fm_cholesky_invert 11 10.9 19.956 19.968 19.956 19.968 cp_dbcsr_syevd 83 12.4 0.005 0.006 19.663 19.665 make_m2s 5054 13.6 0.091 0.096 16.989 18.836 make_images 5054 14.6 1.179 1.389 16.777 18.623 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.015 16.054 cp_fm_diag_elpa_base 83 14.4 15.695 15.834 16.008 16.042 sum_up_and_integrate 129 10.3 0.002 0.005 15.657 15.685 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.556 15.632 calculate_rho_elec 129 8.7 0.088 0.105 15.555 15.631 integrate_v_rspace 129 11.3 0.003 0.004 15.596 15.626 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 12.886 13.323 init_scf_run 11 5.9 0.000 0.001 12.752 12.754 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.752 12.754 make_images_data 5054 15.6 0.068 0.075 9.811 12.181 hybrid_alltoall_any 5240 16.5 0.354 1.564 8.229 11.633 multiply_cannon_metrocomm4 27797 15.6 0.107 0.119 3.925 10.794 pw_transfer 1559 11.6 0.085 0.098 10.560 10.634 dbcsr_mm_accdrv_process 62734 16.2 5.434 6.185 10.090 10.626 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 10.334 10.406 mp_irecv_dv 70031 16.3 3.718 10.381 3.718 10.381 wfi_extrapolate 11 7.9 0.001 0.001 9.387 9.388 density_rs2pw 129 9.7 0.006 0.007 8.718 9.057 fft_wrap_pw1pw2_140 527 13.2 1.222 1.239 8.668 8.747 cp_fm_cholesky_decompose 22 10.9 8.562 8.666 8.562 8.666 fft3d_ps 1301 14.7 2.870 3.061 7.877 7.954 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 7.026 7.876 mp_sum_l 8010 12.9 5.682 7.856 5.682 7.856 grid_integrate_task_list 129 12.3 7.225 7.599 7.225 7.599 calculate_dm_sparse 129 9.5 0.001 0.001 6.950 7.120 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.536 6.544 mp_allgather_i34 2527 14.6 2.562 6.392 2.562 6.392 mp_alltoall_d11v 2423 14.1 5.824 6.352 5.824 6.352 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.745 5.812 potential_pw2rs 129 12.3 0.016 0.019 5.661 5.695 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.424 5.614 grid_collocate_task_list 129 9.7 5.046 5.443 5.046 5.443 dbcsr_complete_redistribute 395 12.7 0.766 0.874 4.100 5.083 mp_sum_d 4499 12.1 3.275 4.676 3.275 4.676 mp_alltoall_z22v 1301 16.7 4.239 4.377 4.239 4.377 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=213.208000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.272727, yerr=4.287209 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 943.345664E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937890820720 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57629. MP_Allreduce 11184 996. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.036 177.237 177.238 qs_mol_dyn_low 1 2.0 0.003 0.004 176.757 176.772 qs_forces 11 3.9 0.004 0.005 176.512 176.515 qs_energies 11 4.9 0.026 0.035 169.962 169.970 scf_env_do_scf 11 5.9 0.001 0.001 153.902 153.903 scf_env_do_scf_inner_loop 118 6.6 0.004 0.008 118.773 118.773 velocity_verlet 10 3.0 0.001 0.002 113.965 113.972 dbcsr_multiply_generic 2529 12.6 0.181 0.185 83.181 84.358 qs_scf_new_mos 118 7.6 0.001 0.001 81.196 81.481 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.195 81.480 ot_scf_mini 118 9.6 0.003 0.004 76.906 77.258 multiply_cannon 2529 13.6 0.513 0.532 63.238 68.712 multiply_cannon_loop 2529 14.6 1.139 1.195 60.166 62.552 ot_mini 118 10.6 0.001 0.001 43.022 43.368 mp_waitall_1 172006 16.6 25.034 35.600 25.034 35.600 init_scf_loop 11 6.9 0.000 0.000 35.031 35.032 prepare_preconditioner 11 7.9 0.000 0.000 31.036 31.080 make_preconditioner 11 8.9 0.000 0.000 31.036 31.080 rebuild_ks_matrix 129 8.3 0.001 0.001 30.497 30.916 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.019 30.497 30.915 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.609 30.060 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.518 27.904 multiply_cannon_multrec 20232 15.6 13.204 16.197 22.827 25.945 multiply_cannon_metrocomm3 20232 15.6 0.063 0.067 15.518 25.319 qs_ot_get_derivative 118 11.6 0.001 0.002 23.298 23.644 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.855 20.881 apply_single 129 13.6 0.001 0.001 19.855 20.880 ot_diis_step 118 11.6 0.018 0.018 19.611 19.612 qs_ot_get_p 129 10.4 0.001 0.002 19.058 19.454 make_m2s 5058 13.6 0.081 0.086 14.822 16.137 make_images 5058 14.6 1.157 1.260 14.586 15.888 multiply_cannon_sync_h2d 20232 15.6 13.780 15.538 13.780 15.538 qs_ot_p2m_diag 84 11.4 0.269 0.276 14.706 14.714 cp_fm_cholesky_invert 11 10.9 14.370 14.379 14.370 14.379 sum_up_and_integrate 129 10.3 0.003 0.004 14.071 14.099 integrate_v_rspace 129 11.3 0.003 0.004 14.010 14.035 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.735 13.773 calculate_rho_elec 129 8.7 0.131 0.146 13.734 13.772 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.631 13.632 init_scf_run 11 5.9 0.000 0.002 10.997 10.997 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.997 10.997 make_images_data 5058 15.6 0.063 0.073 8.860 10.579 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.393 10.416 cp_fm_diag_elpa_base 84 14.4 9.971 10.155 10.390 10.413 hybrid_alltoall_any 5245 16.5 0.452 2.055 7.644 10.245 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.246 9.508 multiply_cannon_metrocomm4 17703 15.6 0.068 0.078 3.529 9.316 dbcsr_mm_accdrv_process 41846 16.2 5.950 6.276 9.075 9.269 mp_irecv_dv 50659 16.2 3.397 9.052 3.397 9.052 pw_transfer 1559 11.6 0.085 0.103 8.800 8.913 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.575 8.692 grid_integrate_task_list 129 12.3 7.353 7.791 7.353 7.791 fft_wrap_pw1pw2_140 527 13.2 1.310 1.346 7.603 7.733 wfi_extrapolate 11 7.9 0.001 0.001 7.485 7.485 cp_fm_upper_to_full 106 14.8 5.859 7.453 5.859 7.453 cp_fm_cholesky_decompose 22 10.9 7.332 7.381 7.332 7.381 density_rs2pw 129 9.7 0.006 0.006 6.996 7.203 dbcsr_complete_redistribute 397 12.7 1.186 1.244 4.747 6.550 calculate_dm_sparse 129 9.5 0.001 0.001 6.249 6.340 fft3d_ps 1301 14.7 2.790 3.028 5.934 6.029 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.567 5.577 grid_collocate_task_list 129 9.7 5.196 5.554 5.196 5.554 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.554 5.354 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.601 5.304 mp_alltoall_d11v 2429 14.1 4.407 4.833 4.407 4.833 mp_sum_l 8016 12.9 3.276 4.779 3.276 4.779 mp_allgather_i34 2529 14.6 1.560 4.775 1.560 4.775 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.630 4.747 potential_pw2rs 129 12.3 0.020 0.022 4.412 4.423 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.407 4.175 mp_alltoall_i22 720 14.1 2.047 4.055 2.047 4.055 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.961 3.994 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.729 3.733 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.238000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=891.545455, yerr=6.787202 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/18/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 4.320339E+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 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 1.164206E+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 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58218. MP_Allreduce 11080 1083. MP_Sync 86 MP_Alltoall 1700 12496381. 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 0.030 0.056 187.001 187.003 qs_mol_dyn_low 1 2.0 0.003 0.003 186.282 186.307 qs_forces 11 3.9 0.004 0.005 186.155 186.163 qs_energies 11 4.9 0.002 0.003 179.068 179.080 scf_env_do_scf 11 5.9 0.001 0.001 162.230 162.244 velocity_verlet 10 3.0 0.003 0.005 123.630 123.633 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 115.895 115.896 dbcsr_multiply_generic 2485 12.5 0.185 0.193 79.794 80.683 qs_scf_new_mos 116 7.6 0.001 0.001 79.890 80.192 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.889 80.192 ot_scf_mini 116 9.6 0.003 0.003 75.366 75.662 multiply_cannon 2485 13.5 0.547 0.583 55.317 58.114 multiply_cannon_loop 2485 14.5 1.799 1.888 51.719 53.862 init_scf_loop 11 6.9 0.000 0.000 46.208 46.208 ot_mini 116 10.6 0.001 0.001 42.524 42.808 prepare_preconditioner 11 7.9 0.000 0.000 42.137 42.157 make_preconditioner 11 8.9 0.000 0.000 42.137 42.157 make_full_inverse_cholesky 11 9.9 0.010 0.023 35.875 40.847 multiply_cannon_multrec 29820 15.5 13.587 18.981 26.355 31.410 rebuild_ks_matrix 127 8.3 0.001 0.001 29.084 29.359 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 29.084 29.358 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.221 26.472 mp_waitall_1 146592 16.7 16.951 26.391 16.951 26.391 qs_ot_get_derivative 116 11.6 0.001 0.002 23.230 23.529 make_m2s 4970 13.5 0.097 0.102 20.076 21.055 make_images 4970 14.5 1.923 2.272 19.767 20.745 qs_ot_get_p 127 10.4 0.003 0.006 19.153 19.506 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.700 19.320 apply_single 127 13.6 0.001 0.001 18.700 19.320 ot_diis_step 116 11.6 0.017 0.018 19.169 19.171 cp_fm_upper_to_full 104 14.8 11.405 16.765 11.405 16.765 cp_fm_cholesky_invert 11 10.9 16.143 16.152 16.143 16.152 multiply_cannon_metrocomm3 29820 15.5 0.050 0.052 6.207 15.533 qs_ot_p2m_diag 82 11.4 0.339 0.386 14.962 15.016 sum_up_and_integrate 127 10.3 0.003 0.005 13.931 13.960 integrate_v_rspace 127 11.3 0.003 0.004 13.870 13.903 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.687 13.733 calculate_rho_elec 127 8.7 0.172 0.187 13.687 13.732 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.573 13.574 dbcsr_mm_accdrv_process 61748 16.2 8.378 9.118 12.344 12.866 dbcsr_complete_redistribute 393 12.7 1.501 1.635 9.045 12.831 make_images_data 4970 15.5 0.067 0.072 10.745 12.290 hybrid_alltoall_any 5155 16.4 0.526 2.205 9.566 11.715 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.647 11.431 multiply_cannon_sync_h2d 29820 15.5 10.446 11.162 10.446 11.162 init_scf_run 11 5.9 0.000 0.001 10.891 10.892 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.890 10.892 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.425 10.437 cp_fm_diag_elpa_base 82 14.4 9.476 9.788 10.418 10.429 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.710 9.922 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.240 9.872 mp_alltoall_i22 712 14.1 5.472 9.259 5.472 9.259 pw_transfer 1535 11.6 0.085 0.100 8.949 9.041 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.726 8.824 fft_wrap_pw1pw2_140 519 13.2 1.432 1.465 7.762 7.878 wfi_extrapolate 11 7.9 0.001 0.001 7.809 7.809 grid_integrate_task_list 127 12.3 7.504 7.809 7.504 7.809 cp_fm_cholesky_decompose 22 10.9 7.611 7.688 7.611 7.688 density_rs2pw 127 9.7 0.006 0.006 6.753 7.094 multiply_cannon_metrocomm4 24850 15.5 0.084 0.093 2.770 6.940 mp_irecv_dv 75445 16.2 2.613 6.669 2.613 6.669 calculate_dm_sparse 127 9.5 0.001 0.001 6.229 6.312 fft3d_ps 1281 14.7 2.835 2.929 5.928 5.983 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.512 5.575 grid_collocate_task_list 127 9.7 5.241 5.541 5.241 5.541 mp_alltoall_d11v 2401 14.1 4.985 5.319 4.985 5.319 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.507 4.601 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.404 4.497 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.422 4.423 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.204 4.276 potential_pw2rs 127 12.3 0.023 0.023 4.244 4.256 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.003000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1097.818182, yerr=19.063617 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 5.910120E+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 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.527984E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526746E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592214928 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57624. MP_Allreduce 11184 1163. MP_Sync 88 MP_Alltoall 1724 18848081. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.045 171.433 171.435 qs_mol_dyn_low 1 2.0 0.003 0.004 170.930 170.946 qs_forces 11 3.9 0.004 0.005 170.811 170.814 qs_energies 11 4.9 0.003 0.005 163.426 163.433 scf_env_do_scf 11 5.9 0.001 0.001 145.638 145.650 velocity_verlet 10 3.0 0.002 0.002 112.773 112.778 scf_env_do_scf_inner_loop 118 6.6 0.004 0.010 109.682 109.683 dbcsr_multiply_generic 2529 12.6 0.182 0.194 72.814 73.169 qs_scf_new_mos 118 7.6 0.001 0.001 72.537 72.613 qs_scf_loop_do_ot 118 8.6 0.001 0.001 72.536 72.613 ot_scf_mini 118 9.6 0.003 0.004 68.089 68.142 multiply_cannon 2529 13.6 0.564 0.589 54.043 57.533 multiply_cannon_loop 2529 14.6 0.812 0.841 51.094 51.880 ot_mini 118 10.6 0.001 0.001 37.704 37.753 init_scf_loop 11 6.9 0.000 0.000 35.801 35.802 prepare_preconditioner 11 7.9 0.000 0.000 31.955 31.982 make_preconditioner 11 8.9 0.000 0.000 31.955 31.982 mp_waitall_1 126876 16.7 24.927 31.190 24.927 31.190 make_full_inverse_cholesky 11 9.9 0.015 0.026 29.881 30.184 rebuild_ks_matrix 129 8.3 0.001 0.001 29.224 29.300 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.021 29.224 29.299 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.673 26.742 multiply_cannon_multrec 10116 15.6 10.469 14.432 18.478 21.452 qs_ot_get_derivative 118 11.6 0.001 0.002 20.587 20.636 multiply_cannon_metrocomm3 10116 15.6 0.026 0.028 12.576 19.618 cp_fm_cholesky_invert 11 10.9 18.305 18.312 18.305 18.312 qs_ot_get_p 129 10.4 0.003 0.005 17.597 17.672 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.081 17.180 apply_single 129 13.6 0.001 0.001 17.080 17.179 ot_diis_step 118 11.6 0.020 0.020 17.046 17.046 make_m2s 5058 13.6 0.069 0.073 14.950 15.772 make_images 5058 14.6 2.191 2.626 14.638 15.458 sum_up_and_integrate 129 10.3 0.003 0.005 14.250 14.298 integrate_v_rspace 129 11.3 0.004 0.004 14.188 14.238 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.210 14.238 calculate_rho_elec 129 8.7 0.258 0.268 14.209 14.237 qs_ot_p2m_diag 84 11.4 0.502 0.507 13.801 13.816 cp_dbcsr_syevd 84 12.4 0.005 0.006 12.611 12.614 multiply_cannon_sync_h2d 10116 15.6 10.962 11.342 10.962 11.342 init_scf_run 11 5.9 0.000 0.002 10.945 10.945 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.945 10.945 make_images_data 5058 15.6 0.056 0.065 8.610 9.929 hybrid_alltoall_any 5245 16.5 0.849 3.793 8.451 9.845 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.696 9.708 cp_fm_diag_elpa_base 84 14.4 9.448 9.535 9.692 9.704 pw_transfer 1559 11.6 0.086 0.095 9.384 9.418 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.159 9.202 dbcsr_mm_accdrv_process 20934 16.1 3.192 4.224 7.653 8.322 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.132 8.160 fft_wrap_pw1pw2_140 527 13.2 1.815 1.859 8.107 8.154 cp_fm_cholesky_decompose 22 10.9 8.000 8.130 8.000 8.130 grid_integrate_task_list 129 12.3 7.835 8.122 7.835 8.122 wfi_extrapolate 11 7.9 0.001 0.001 7.343 7.343 multiply_cannon_metrocomm1 10116 15.6 0.030 0.031 4.489 7.196 density_rs2pw 129 9.7 0.005 0.006 6.777 7.177 calculate_dm_sparse 129 9.5 0.001 0.001 6.146 6.220 grid_collocate_task_list 129 9.7 5.611 5.956 5.611 5.956 fft3d_ps 1301 14.7 2.785 2.860 5.865 5.904 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.619 5.639 dbcsr_complete_redistribute 397 12.7 2.110 2.159 5.238 5.617 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.259 5.260 mp_alltoall_d11v 2429 14.1 4.733 5.133 4.733 5.133 mp_allgather_i34 2529 14.6 1.120 4.648 1.120 4.648 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.513 4.561 potential_pw2rs 129 12.3 0.026 0.027 4.296 4.300 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.585 3.871 multiply_cannon_metrocomm4 7587 15.6 0.027 0.029 1.760 3.738 copy_fm_to_dbcsr 210 11.7 0.001 0.002 3.371 3.695 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.618 3.685 mp_irecv_dv 29102 15.9 1.720 3.664 1.720 3.664 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.596 3.631 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.462 3.557 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.471 3.479 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=171.435000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1443.636364, yerr=15.422962 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1979979923456 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.250208E+12 0.0% 0.0% 100.0% flops max/rank 11.788211E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806645728 0.0% 0.0% 100.0% number of processed stacks 1983232 0.0% 0.0% 100.0% average stack size 0.0 0.0 3432.1 marketing flops 145.668111E+12 ------------------------------------------------------------------------------- # multiplications 2537 max memory usage/rank 3.142595E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101480 MPI messages size (bytes): total size 1.145238E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.285357E+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 45968 35701915648 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4042 58572. MP_Allreduce 11182 1500. MP_Sync 87 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.078 397.998 398.007 qs_mol_dyn_low 1 2.0 0.003 0.004 397.236 397.262 qs_forces 11 3.9 0.005 0.007 397.071 397.077 qs_energies 11 4.9 0.003 0.003 386.890 386.905 scf_env_do_scf 11 5.9 0.001 0.001 359.951 359.959 velocity_verlet 10 3.0 0.010 0.012 281.038 281.052 scf_env_do_scf_inner_loop 118 6.6 0.004 0.010 201.788 201.792 init_scf_loop 11 6.9 0.000 0.000 157.783 157.789 prepare_preconditioner 11 7.9 0.000 0.000 151.840 151.940 make_preconditioner 11 8.9 0.000 0.000 151.840 151.940 make_full_inverse_cholesky 11 9.9 0.038 0.039 127.302 148.122 qs_scf_new_mos 118 7.6 0.001 0.001 144.434 145.194 qs_scf_loop_do_ot 118 8.6 0.001 0.001 144.433 145.193 ot_scf_mini 118 9.6 0.004 0.004 138.092 138.680 dbcsr_multiply_generic 2537 12.6 0.215 0.227 109.920 114.607 multiply_cannon 2537 13.6 0.730 0.789 71.641 79.964 multiply_cannon_loop 2537 14.6 1.084 1.116 64.594 76.813 cp_fm_upper_to_full 105 14.8 53.315 75.936 53.315 75.936 ot_mini 118 10.6 0.001 0.001 65.186 66.086 mp_waitall_1 104900 16.8 43.057 64.287 43.057 64.287 cp_fm_cholesky_invert 11 10.9 56.234 56.255 56.234 56.255 qs_ot_get_p 129 10.4 0.003 0.003 54.005 54.897 qs_ot_p2m_diag 83 11.4 0.880 0.886 45.699 45.898 dbcsr_complete_redistribute 395 12.7 3.995 4.067 32.319 45.126 rebuild_ks_matrix 129 8.3 0.001 0.001 42.974 44.438 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.019 42.973 44.438 cp_dbcsr_syevd 83 12.4 0.006 0.006 42.860 42.869 qs_ks_update_qs_env 129 7.6 0.001 0.001 39.655 40.992 copy_fm_to_dbcsr 209 11.7 0.001 0.001 27.747 40.602 qs_ot_get_derivative 118 11.6 0.002 0.002 39.865 40.463 multiply_cannon_metrocomm3 10148 15.6 0.025 0.027 27.788 40.019 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 24.495 37.356 cp_fm_diag_elpa 83 13.4 0.000 0.000 37.115 37.118 cp_fm_diag_elpa_base 83 14.4 32.680 34.339 37.099 37.101 mp_alltoall_i22 718 14.1 22.275 35.600 22.275 35.600 make_m2s 5074 13.6 0.078 0.080 26.120 30.246 make_images 5074 14.6 3.120 3.343 25.632 29.763 ot_diis_step 118 11.6 0.022 0.024 24.900 24.903 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.097 24.564 apply_single 129 13.6 0.001 0.001 22.096 24.564 qs_rho_update_rho_low 129 7.7 0.001 0.001 23.519 23.729 calculate_rho_elec 129 8.7 0.483 0.484 23.518 23.728 make_images_data 5074 15.6 0.065 0.072 14.856 22.149 sum_up_and_integrate 129 10.3 0.004 0.005 21.959 22.066 integrate_v_rspace 129 11.3 0.004 0.004 21.895 22.003 hybrid_alltoall_any 5260 16.5 1.322 3.080 13.318 20.527 multiply_cannon_multrec 10148 15.6 10.428 12.289 18.459 18.590 pw_transfer 1559 11.6 0.096 0.097 18.475 18.579 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 18.235 18.339 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 17.002 17.475 cp_fm_cholesky_decompose 22 10.9 17.369 17.388 17.369 17.388 init_scf_run 11 5.9 0.000 0.001 15.741 15.742 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.740 15.742 fft_wrap_pw1pw2_140 527 13.2 3.084 3.118 15.356 15.455 mp_sum_l 8040 12.9 9.410 15.281 9.410 15.281 multiply_cannon_sync_h2d 10148 15.6 14.419 14.453 14.419 14.453 fft3d_ps 1301 14.7 2.895 2.905 13.432 13.593 density_rs2pw 129 9.7 0.005 0.005 13.086 13.134 mp_alltoall_d11v 2423 14.1 12.257 12.668 12.257 12.668 wfi_extrapolate 11 7.9 0.001 0.001 12.160 12.160 mp_alltoall_z22v 1301 16.7 9.881 10.056 9.881 10.056 dbcsr_mm_accdrv_process 20966 16.1 4.373 6.198 7.767 9.710 mp_allgather_i34 2537 14.6 4.452 9.407 4.452 9.407 potential_pw2rs 129 12.3 0.041 0.041 8.927 9.034 grid_integrate_task_list 129 12.3 8.635 8.837 8.635 8.837 dbcsr_dot_sd 1331 12.0 3.733 3.760 6.790 8.785 calculate_dm_sparse 129 9.5 0.001 0.001 8.431 8.633 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.437 8.442 copy_dbcsr_to_fm 186 11.8 0.004 0.004 7.897 8.250 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=398.007000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2850.363636, yerr=148.756221 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 1.259778E+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 20776813. 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 0.027 0.070 85.941 85.943 qs_energies 1 2.0 0.000 0.001 85.212 85.222 ls_scf 1 3.0 0.000 0.000 84.307 84.319 dbcsr_multiply_generic 111 6.7 0.014 0.016 73.293 73.478 multiply_cannon 111 7.7 0.017 0.020 56.634 58.050 multiply_cannon_loop 111 8.7 0.225 0.241 53.222 54.801 ls_scf_main 1 4.0 0.000 0.000 52.125 52.137 density_matrix_trs4 2 5.0 0.002 0.003 46.630 46.706 ls_scf_init_scf 1 4.0 0.000 0.000 29.143 29.144 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.922 27.968 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 25.800 25.817 mp_waitall_1 11031 10.9 22.414 25.115 22.414 25.115 multiply_cannon_multrec 2664 9.7 8.164 8.941 15.549 17.329 multiply_cannon_sync_h2d 2664 9.7 13.452 15.020 13.452 15.020 make_m2s 222 7.7 0.009 0.011 12.985 13.516 make_images 222 8.7 0.099 0.108 12.962 13.497 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.574 12.874 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.628 8.924 make_images_data 222 9.7 0.004 0.005 7.547 8.111 dbcsr_mm_accdrv_process 4760 10.4 0.587 0.708 7.005 8.000 hybrid_alltoall_any 227 10.6 0.216 1.840 6.484 7.927 dbcsr_mm_accdrv_process_sort 4760 11.4 6.218 7.107 6.218 7.107 calculate_norms 4752 9.8 5.510 6.136 5.510 6.136 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.018 5.154 mp_sum_l 887 5.1 3.165 4.896 3.165 4.896 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.365 3.815 make_images_sizes 222 9.7 0.000 0.000 0.752 3.611 mp_alltoall_i44 222 10.7 0.751 3.610 0.751 3.610 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.067 3.545 mp_irecv_dv 6231 10.9 2.050 3.515 2.050 3.515 arnoldi_extremal 4 6.8 0.000 0.000 3.175 3.202 arnoldi_normal_ev 4 7.8 0.001 0.005 3.175 3.201 build_subspace 16 8.4 0.009 0.012 3.075 3.077 ls_scf_post 1 4.0 0.000 0.000 3.040 3.052 ls_scf_store_result 1 5.0 0.000 0.000 2.862 2.903 dbcsr_special_finalize 555 9.7 0.005 0.006 2.332 2.818 dbcsr_merge_single_wm 555 10.7 0.457 0.614 2.324 2.809 make_images_pack 222 9.7 2.207 2.616 2.208 2.617 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.303 2.545 dbcsr_sort_data 658 11.4 2.124 2.522 2.124 2.522 dbcsr_matrix_vector_mult_local 304 10.0 2.065 2.456 2.066 2.457 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.276 2.340 buffer_matrices_ensure_size 222 8.7 1.753 2.147 1.753 2.147 compute_matrix_preconditioner 1 6.0 0.000 0.001 1.862 1.866 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.813 1.814 rebuild_ks_matrix 3 7.3 0.000 0.000 1.803 1.804 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.803 1.804 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.943000, 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/e4f5572f677fab4735c8155ef3e19a87530db629_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 2.145780E+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 0.048 0.142 90.109 90.113 qs_energies 1 2.0 0.001 0.012 89.462 89.479 ls_scf 1 3.0 0.000 0.001 88.126 88.135 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.229 74.506 multiply_cannon 111 7.7 0.028 0.044 52.757 56.987 ls_scf_main 1 4.0 0.000 0.008 54.525 54.529 multiply_cannon_loop 111 8.7 0.135 0.148 49.957 52.981 density_matrix_trs4 2 5.0 0.002 0.004 48.867 49.087 ls_scf_init_scf 1 4.0 0.000 0.003 29.915 29.917 mp_waitall_1 9105 10.9 20.721 29.716 20.721 29.716 ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.647 28.741 multiply_cannon_multrec 1332 9.7 13.330 16.866 22.618 27.283 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.267 26.277 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.474 20.662 make_m2s 222 7.7 0.006 0.008 15.050 15.561 make_images 222 8.7 1.369 1.696 15.019 15.531 dbcsr_mm_accdrv_process 4041 10.4 0.340 0.537 8.888 10.516 dbcsr_mm_accdrv_process_sort 4041 11.4 8.407 9.979 8.407 9.979 make_images_data 222 9.7 0.004 0.005 8.754 9.625 hybrid_alltoall_any 227 10.6 0.542 2.551 8.130 9.377 mp_sum_l 887 5.1 5.001 8.001 5.001 8.001 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.181 7.822 mp_irecv_dv 3311 11.0 3.161 7.769 3.161 7.769 calculate_norms 2376 9.8 6.065 6.740 6.065 6.740 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.737 6.303 multiply_cannon_sync_h2d 1332 9.7 4.958 6.225 4.958 6.225 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.909 5.097 arnoldi_extremal 4 6.8 0.000 0.000 4.682 4.697 arnoldi_normal_ev 4 7.8 0.001 0.005 4.682 4.697 build_subspace 16 8.4 0.014 0.021 4.417 4.426 ls_scf_post 1 4.0 0.001 0.006 3.685 3.694 ls_scf_store_result 1 5.0 0.000 0.000 3.420 3.502 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.172 3.404 dbcsr_matrix_vector_mult_local 304 10.0 2.778 3.265 2.780 3.267 mp_allgather_i34 111 8.7 0.787 3.046 0.787 3.046 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.142 2.885 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.606 2.680 dbcsr_data_new 4174 10.1 2.117 2.403 2.117 2.403 make_images_pack 222 9.7 1.820 2.130 1.823 2.132 dbcsr_sort_data 436 11.2 1.837 2.053 1.837 2.053 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.916 1.918 rebuild_ks_matrix 3 7.3 0.000 0.000 1.903 1.905 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.003 1.903 1.905 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.113000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1790.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 2.890863E+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 0.024 0.047 92.637 92.638 qs_energies 1 2.0 0.000 0.000 92.036 92.040 ls_scf 1 3.0 0.000 0.000 90.592 90.595 dbcsr_multiply_generic 111 6.7 0.016 0.017 75.178 75.485 ls_scf_main 1 4.0 0.000 0.000 56.314 56.332 multiply_cannon 111 7.7 0.033 0.066 52.030 56.136 multiply_cannon_loop 111 8.7 0.116 0.130 49.265 53.490 density_matrix_trs4 2 5.0 0.002 0.003 50.444 50.636 mp_waitall_1 7281 11.0 23.575 33.426 23.575 33.426 ls_scf_init_scf 1 4.0 0.000 0.000 30.580 30.584 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.377 29.448 matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.010 26.896 26.907 multiply_cannon_multrec 888 9.7 12.657 15.319 21.237 24.679 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.023 22.884 make_m2s 222 7.7 0.006 0.007 16.368 17.128 make_images 222 8.7 1.582 1.855 16.330 17.089 make_images_data 222 9.7 0.004 0.005 9.536 10.648 hybrid_alltoall_any 227 10.6 0.642 2.957 9.169 10.229 dbcsr_mm_accdrv_process 3754 10.4 0.314 0.505 8.103 9.331 mp_sum_l 887 5.1 5.094 8.914 5.094 8.914 dbcsr_mm_accdrv_process_sort 3754 11.4 7.664 8.826 7.664 8.826 multiply_cannon_sync_h2d 888 9.7 6.047 7.454 6.047 7.454 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.477 7.445 mp_irecv_dv 2335 11.1 2.461 7.376 2.461 7.376 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.904 7.098 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.660 6.922 arnoldi_extremal 4 6.8 0.000 0.000 5.110 5.124 arnoldi_normal_ev 4 7.8 0.002 0.011 5.110 5.124 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.743 4.972 build_subspace 16 8.4 0.014 0.020 4.795 4.803 calculate_norms 1584 9.8 4.324 4.691 4.324 4.691 mp_allgather_i34 111 8.7 0.875 3.815 0.875 3.815 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.475 3.803 ls_scf_post 1 4.0 0.000 0.000 3.698 3.704 dbcsr_matrix_vector_mult_local 304 10.0 3.064 3.637 3.066 3.639 ls_scf_store_result 1 5.0 0.000 0.000 3.433 3.524 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.829 2.923 dbcsr_data_new 4116 9.9 2.106 2.444 2.106 2.444 make_images_sizes 222 9.7 0.000 0.000 0.983 2.268 mp_alltoall_i44 222 10.7 0.983 2.268 0.983 2.268 dbcsr_sort_data 325 11.1 1.894 2.140 1.894 2.140 dbcsr_finalize 304 7.8 0.026 0.032 1.602 1.915 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.899 1.904 rebuild_ks_matrix 3 7.3 0.000 0.000 1.881 1.886 qs_ks_build_kohn_sham_matrix 3 8.3 0.015 0.019 1.881 1.886 make_images_pack 222 9.7 1.623 1.878 1.626 1.880 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.638000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2229.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 3.380003E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.051 97.662 97.664 qs_energies 1 2.0 0.000 0.000 97.045 97.052 ls_scf 1 3.0 0.000 0.000 95.384 95.390 dbcsr_multiply_generic 111 6.7 0.017 0.017 78.891 79.142 ls_scf_main 1 4.0 0.000 0.000 59.264 59.265 multiply_cannon 111 7.7 0.049 0.110 51.924 55.716 density_matrix_trs4 2 5.0 0.002 0.003 53.086 53.200 multiply_cannon_loop 111 8.7 0.152 0.168 46.954 49.975 ls_scf_init_scf 1 4.0 0.000 0.000 32.846 32.849 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.633 31.695 mp_waitall_1 6369 11.0 23.158 30.138 23.158 30.138 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.158 29.167 multiply_cannon_multrec 1332 9.7 14.179 17.367 22.106 25.170 make_m2s 222 7.7 0.007 0.007 21.347 22.667 make_images 222 8.7 3.138 3.609 21.297 22.619 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.477 16.785 make_images_data 222 9.7 0.004 0.004 11.980 13.558 hybrid_alltoall_any 227 10.6 0.792 3.755 11.361 13.167 dbcsr_mm_accdrv_process 3641 10.4 0.303 0.474 7.561 9.085 dbcsr_mm_accdrv_process_sort 3641 11.4 7.120 8.588 7.120 8.588 mp_sum_l 887 5.1 4.050 7.141 4.050 7.141 multiply_cannon_sync_h2d 1332 9.7 5.457 6.209 5.457 6.209 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.085 6.111 mp_irecv_dv 3229 10.9 2.060 6.030 2.060 6.030 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.076 5.511 arnoldi_extremal 4 6.8 0.000 0.000 5.383 5.396 arnoldi_normal_ev 4 7.8 0.001 0.005 5.383 5.396 build_subspace 16 8.4 0.014 0.021 5.023 5.032 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.527 4.790 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.580 4.753 calculate_norms 2376 9.8 4.178 4.528 4.178 4.528 mp_allgather_i34 111 8.7 2.083 4.185 2.083 4.185 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.672 3.986 dbcsr_matrix_vector_mult_local 304 10.0 3.238 3.746 3.241 3.748 dbcsr_sort_data 658 11.4 3.084 3.517 3.084 3.517 ls_scf_post 1 4.0 0.000 0.000 3.273 3.281 dbcsr_special_finalize 555 9.7 0.006 0.007 2.840 3.257 dbcsr_merge_single_wm 555 10.7 0.540 0.669 2.831 3.249 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.042 3.108 ls_scf_store_result 1 5.0 0.000 0.000 3.002 3.079 dbcsr_data_release 10477 10.7 1.583 2.383 1.583 2.383 dbcsr_finalize 304 7.8 0.049 0.061 1.793 2.011 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.965 1.967 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.664000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 4.756648E+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 0.042 0.060 93.490 93.491 qs_energies 1 2.0 0.000 0.000 92.674 92.679 ls_scf 1 3.0 0.000 0.000 90.674 90.678 dbcsr_multiply_generic 111 6.7 0.017 0.018 71.740 71.869 ls_scf_main 1 4.0 0.000 0.000 57.302 57.303 multiply_cannon 111 7.7 0.080 0.147 52.952 56.566 multiply_cannon_loop 111 8.7 0.089 0.102 50.342 51.809 density_matrix_trs4 2 5.0 0.002 0.003 50.307 50.383 ls_scf_init_scf 1 4.0 0.000 0.000 29.914 29.916 mp_waitall_1 5436 11.0 25.355 29.916 25.355 29.916 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.668 28.696 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 26.553 26.571 multiply_cannon_multrec 444 9.7 13.703 16.195 20.775 23.198 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.080 15.657 make_m2s 222 7.7 0.005 0.005 14.154 15.138 make_images 222 8.7 2.040 2.474 14.086 15.069 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.292 14.045 hybrid_alltoall_any 227 10.6 0.801 3.831 8.532 10.364 make_images_data 222 9.7 0.003 0.004 8.794 10.172 multiply_cannon_sync_h2d 444 9.7 6.693 8.385 6.693 8.385 dbcsr_mm_accdrv_process 3003 10.4 0.357 0.403 6.779 7.899 dbcsr_mm_accdrv_process_sort 3003 11.4 6.411 7.501 6.411 7.501 arnoldi_extremal 4 6.8 0.000 0.000 6.304 6.320 arnoldi_normal_ev 4 7.8 0.002 0.005 6.303 6.320 build_subspace 16 8.4 0.015 0.019 5.882 5.893 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.454 4.649 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.386 4.646 mp_sum_l 887 5.1 2.640 4.629 2.640 4.629 dbcsr_matrix_vector_mult_local 304 10.0 3.777 4.243 3.779 4.245 mp_allgather_i34 111 8.7 1.182 3.856 1.182 3.856 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.543 3.806 mp_irecv_dv 1241 11.2 1.530 3.782 1.530 3.782 calculate_norms 792 9.8 3.598 3.737 3.598 3.737 make_images_sizes 222 9.7 0.000 0.000 0.973 3.731 mp_alltoall_i44 222 10.7 0.973 3.731 0.973 3.731 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.827 3.629 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.514 3.571 ls_scf_post 1 4.0 0.000 0.000 3.458 3.463 ls_scf_store_result 1 5.0 0.000 0.000 3.239 3.279 dbcsr_finalize 304 7.8 0.062 0.077 2.193 2.279 dbcsr_data_new 4608 9.7 1.803 2.233 1.803 2.233 dbcsr_merge_all 275 8.9 0.478 0.521 2.051 2.120 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.060 2.061 rebuild_ks_matrix 3 7.3 0.000 0.000 2.022 2.023 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.022 2.023 qs_energies_init_hamiltonians 1 3.0 0.001 0.007 1.985 1.985 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=93.491000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3818.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_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 8.799175E+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 0.072 0.094 109.408 109.411 qs_energies 1 2.0 0.000 0.000 108.031 108.040 ls_scf 1 3.0 0.000 0.000 105.095 105.104 dbcsr_multiply_generic 111 6.7 0.024 0.028 78.655 78.786 ls_scf_main 1 4.0 0.000 0.000 63.671 63.672 density_matrix_trs4 2 5.0 0.002 0.003 54.736 54.795 multiply_cannon 111 7.7 0.149 0.262 52.250 54.252 multiply_cannon_loop 111 8.7 0.097 0.100 49.294 49.966 ls_scf_init_scf 1 4.0 0.000 0.000 37.652 37.652 ls_scf_init_matrix_S 1 5.0 0.000 0.000 36.121 36.146 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 33.417 33.424 mp_waitall_1 4527 11.1 22.207 25.862 22.207 25.862 make_m2s 222 7.7 0.005 0.005 22.708 23.774 make_images 222 8.7 3.573 3.876 22.601 23.665 multiply_cannon_multrec 444 9.7 17.849 18.453 22.494 23.168 hybrid_alltoall_any 227 10.6 1.656 3.646 12.874 15.848 make_images_data 222 9.7 0.003 0.004 13.106 15.230 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.505 14.610 multiply_cannon_sync_h2d 444 9.7 8.793 8.843 8.793 8.843 arnoldi_extremal 4 6.8 0.000 0.000 7.559 7.570 arnoldi_normal_ev 4 7.8 0.003 0.009 7.559 7.570 build_subspace 16 8.4 0.026 0.036 6.983 6.994 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.627 5.796 dbcsr_matrix_vector_mult_local 304 10.0 5.165 5.506 5.168 5.509 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.064 5.155 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.851 5.113 compute_matrix_preconditioner 1 6.0 0.002 0.002 4.792 4.799 dbcsr_mm_accdrv_process 1814 10.4 0.244 0.361 4.462 4.586 acc_transpose_blocks 444 9.7 0.003 0.003 3.779 4.290 dbcsr_mm_accdrv_process_sort 1814 11.4 4.125 4.257 4.125 4.257 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 3.696 4.207 jit_kernel_transpose 1 13.0 3.691 4.201 3.691 4.201 ls_scf_post 1 4.0 0.000 0.000 3.773 3.782 make_images_sizes 222 9.7 0.000 0.000 1.472 3.582 mp_alltoall_i44 222 10.7 1.472 3.581 1.472 3.581 ls_scf_store_result 1 5.0 0.000 0.000 3.499 3.536 mp_allgather_i34 111 8.7 1.074 3.428 1.074 3.428 calculate_norms 792 9.8 3.228 3.270 3.228 3.270 dbcsr_finalize 304 7.8 0.082 0.089 3.092 3.166 dbcsr_merge_all 275 8.9 0.884 0.921 2.862 2.946 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.906 2.906 dbcsr_complete_redistribute 5 7.6 1.427 1.473 2.740 2.846 matrix_ls_to_qs 2 6.0 0.000 0.000 2.391 2.495 dbcsr_sort_data 325 11.1 2.440 2.494 2.440 2.494 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.386 2.388 dbcsr_data_new 6591 9.6 1.835 2.352 1.835 2.352 rebuild_ks_matrix 3 7.3 0.000 0.000 2.320 2.322 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.320 2.322 dbcsr_new_transposed 4 7.5 0.242 0.252 2.280 2.288 dbcsr_frobenius_norm 74 6.6 2.057 2.129 2.198 2.234 dbcsr_add_d 103 6.2 0.000 0.000 2.144 2.204 dbcsr_add_anytype 103 7.2 0.859 0.891 2.143 2.204 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.411000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6997.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e4f5572f677fab4735c8155ef3e19a87530db629_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 593.375232E+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 4807040. 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 0.054 0.125 402.603 402.605 qs_mol_dyn_low 1 2.0 0.004 0.032 400.781 400.842 qs_forces 5 3.8 0.005 0.021 400.640 400.644 qs_energies 5 4.8 0.004 0.070 395.583 395.725 scf_env_do_scf 5 5.8 0.000 0.009 376.064 376.068 scf_env_do_scf_inner_loop 105 6.6 0.003 0.015 309.810 309.823 qs_scf_new_mos 105 7.6 0.000 0.001 226.691 228.631 qs_scf_loop_do_ot 105 8.6 0.001 0.001 226.691 228.630 ot_scf_mini 105 9.6 0.003 0.005 213.797 214.976 velocity_verlet 4 3.0 0.001 0.006 174.300 174.304 dbcsr_multiply_generic 1445 12.2 0.125 0.137 164.648 172.879 multiply_cannon 1445 13.2 0.280 0.300 129.021 151.639 multiply_cannon_loop 1445 14.2 2.827 2.995 124.294 147.431 qs_ot_get_p 112 10.4 0.001 0.001 100.724 101.480 mp_waitall_1 488190 16.1 63.287 100.414 63.287 100.414 qs_ot_p2m_diag 40 11.0 0.021 0.038 81.309 81.612 multiply_cannon_metrocomm3 69360 15.2 0.202 0.218 35.815 81.029 ot_mini 105 10.6 0.001 0.001 77.410 77.679 cp_dbcsr_syevd 40 12.0 0.002 0.002 76.877 76.884 cp_fm_syevd 40 13.0 0.000 0.000 68.515 68.701 init_scf_loop 7 6.6 0.000 0.011 66.116 66.119 cp_fm_redistribute_end 40 14.0 30.809 61.302 30.825 61.320 cp_fm_syevd_base 40 14.0 30.453 60.967 30.453 60.967 prepare_preconditioner 7 7.6 0.000 0.001 58.432 58.481 make_preconditioner 7 8.6 0.000 0.008 58.432 58.481 qs_ot_get_derivative 55 11.6 0.001 0.001 54.431 55.025 rebuild_ks_matrix 110 8.4 0.000 0.000 47.327 48.758 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.015 47.327 48.757 multiply_cannon_metrocomm1 69360 15.2 0.097 0.107 9.703 46.975 qs_rho_update_rho_low 110 7.6 0.001 0.001 45.511 46.839 calculate_rho_elec 110 8.6 0.030 0.033 45.510 46.839 make_full_inverse_cholesky 7 9.6 0.000 0.001 45.841 45.941 qs_ks_update_qs_env 112 7.6 0.001 0.001 43.432 44.744 multiply_cannon_multrec 69360 15.2 27.860 34.851 37.731 43.880 density_rs2pw 110 9.6 0.005 0.007 35.910 36.558 multiply_cannon_sync_h2d 69360 15.2 26.299 32.326 26.299 32.326 cp_fm_cholesky_invert 7 10.6 31.571 31.621 31.571 31.621 transfer_rs2pw 445 10.6 0.007 0.009 30.257 31.134 mp_sum_l 4764 12.2 21.468 25.199 21.468 25.199 mp_sendrecv_dv 168740 12.6 23.660 24.100 23.660 24.100 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.640 24.026 apply_single 62 13.6 0.000 0.000 23.640 24.026 transfer_rs2pw_30 110 11.6 1.248 1.320 20.757 23.422 sum_up_and_integrate 60 10.3 0.001 0.004 22.785 22.799 integrate_v_rspace 60 11.3 0.002 0.003 22.767 22.783 ot_new_cg_direction 55 11.6 0.001 0.001 21.671 21.676 qs_ot_get_orbitals 105 10.6 0.001 0.001 19.644 21.276 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 19.657 20.003 pw_transfer 1645 12.4 0.078 0.098 18.270 19.128 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 18.132 18.995 potential_pw2rs 60 12.3 0.003 0.003 17.618 17.811 init_scf_run 5 5.8 0.000 0.004 16.099 16.100 scf_env_initial_rho_setup 5 6.8 0.002 0.006 16.098 16.100 transfer_pw2rs 245 13.2 0.003 0.004 15.509 15.709 fft_wrap_pw1pw2_240 915 15.0 1.118 1.215 14.881 15.686 calculate_dm_sparse 110 9.5 0.000 0.001 14.712 15.575 make_m2s 2890 13.2 0.077 0.082 13.869 15.254 make_images 2890 14.2 0.242 0.262 13.765 15.149 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 14.523 14.697 check_diag 80 13.5 8.594 8.888 13.923 14.109 fft3d_pb 915 16.0 2.337 2.575 13.141 13.959 qs_vxc_create 110 10.4 0.002 0.004 13.468 13.548 cp_fm_cholesky_decompose 14 10.2 13.531 13.543 13.531 13.543 mp_alltoall_z22v 2340 17.7 10.513 12.454 10.513 12.454 mp_alltoall_d11v 1300 13.8 10.615 12.448 10.615 12.448 transfer_pw2rs_30 60 14.3 0.277 0.318 10.412 11.776 make_full_single_inverse 7 9.6 0.001 0.007 11.681 11.733 dbcsr_mm_accdrv_process 154766 15.8 6.115 6.473 9.752 10.722 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.004 9.418 9.437 xc_vxc_pw_create 60 11.3 0.039 0.049 9.264 9.345 acc_transpose_blocks 69360 15.2 0.349 0.373 8.627 9.256 xc_rho_set_and_dset_create 110 12.4 0.076 0.098 8.961 9.237 make_images_sizes 2890 15.2 0.004 0.004 7.722 9.122 mp_alltoall_i44 2890 16.2 7.719 9.118 7.719 9.118 calculate_first_density_matrix 1 7.0 0.005 0.058 8.896 8.924 xc_pw_derive 510 13.4 0.005 0.006 8.788 8.869 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 8.393 8.755 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=402.605000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.800000, yerr=2.993326 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: e4f5572f677fab4735c8155ef3e19a87530db629 Summary: empty Status: OK