=== This is the CP2K Performance-Test ===
Updating ce4b5920f..cd366a402
Fast-forward
INSTALL.md | 7 +-
arch/Linux-x86-64-mingw64-minimal.sopt | 2 +-
src/CMakeLists.txt | 4 +
src/cp2k_info.F | 8 +-
src/hdf5_wrapper.F | 762 ++++++++
src/input_constants.F | 6 +-
src/input_cp2k_dft.F | 125 +-
src/ipi_driver.F | 314 +---
src/qcschema.F | 1036 +++++++++++
src/qs_active_space_methods.F | 2017 ++++++++++++----------
src/qs_active_space_types.F | 53 +-
src/qs_active_space_utils.F | 158 ++
src/qs_energy.F | 4 +
src/qs_scf_post_gpw.F | 4 -
src/sockets.c | 119 +-
src/sockets_interface.F | 304 ++++
tests/QS/regtest-as-1/TEST_FILES | 24 +-
tests/QS/regtest-as-1/ch2_gapw_2-3.inp | 31 +-
tests/QS/regtest-as-1/ch2_gapw_pp_2-3.inp | 31 +-
tests/QS/regtest-as-1/ch2_gpw_pp_2-3.inp | 31 +-
tests/QS/regtest-as-1/h2_gapw_2-2.inp | 30 +-
tests/QS/regtest-as-1/h2_gapw_2-3.inp | 30 +-
tests/QS/regtest-as-1/h2_gapw_2-4.inp | 30 +-
tests/QS/regtest-as-1/h2_gapw_pp_2-2.inp | 30 +-
tests/QS/regtest-as-1/h2_gapw_pp_2-3.inp | 30 +-
tests/QS/regtest-as-1/h2_gapw_pp_2-4.inp | 30 +-
tests/QS/regtest-as-1/h2_gpw_pp_2-2.inp | 30 +-
tests/QS/regtest-as-1/h2_gpw_pp_2-3.inp | 30 +-
tests/QS/regtest-as-1/h2_gpw_pp_2-4.inp | 30 +-
tests/QS/regtest-as-1/h2o_gapw_2-2.inp | 30 +-
tests/QS/regtest-as-dft/h2_2-2.inp | 38 +-
tests/QS/regtest-as-dft/h2_iterative_density.inp | 42 +-
tests/QS/regtest-as-dft/h2_manual_1+2.inp | 42 +-
tests/QS/regtest-as-dft/h2_manual_1+2_1+3.inp | 43 +-
tests/QS/regtest-as-dft/h2_manual_1+3.inp | 42 +-
tests/QS/regtest-as-dft/h2_manual_1+3_1+2.inp | 43 +-
tests/QS/regtest-as-dft/h2_manual_1+4.inp | 42 +-
tests/QS/regtest-as-dft/h2_manual_UKS_1+2.inp | 43 +-
tests/QS/regtest-as/be.inp | 36 +-
tests/QS/regtest-as/h2o.inp | 44 +-
tools/toolchain/scripts/stage7/install_hdf5.sh | 15 +-
41 files changed, 4085 insertions(+), 1685 deletions(-)
create mode 100644 src/hdf5_wrapper.F
create mode 100644 src/qcschema.F
create mode 100644 src/qs_active_space_utils.F
create mode 100644 src/sockets_interface.F
Current branch master is up to date.
Already up to date.
Current branch master is up to date.
GIT Revision: cd366a4022ad0ce9b8ea778ed4e993fe588c3c12
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
# SIRIUS 7.4.3, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 21.06.2023
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.2
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
HDF5_VER := $(strip $(HDF5_VER))
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__HDF5
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/01
job id: 48544414
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/02
job id: 48544416
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/03
job id: 48544419
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/04
job id: 48544421
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/05
job id: 48544423
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/06
job id: 48544425
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/07
job id: 48544429
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/08
job id: 48544431
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/09
job id: 48544435
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/10
job id: 48544439
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/11
job id: 48544445
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/12
job id: 48544451
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/13
job id: 48544455
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/14
job id: 48544459
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/15
job id: 48544465
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/16
job id: 48544471
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/17
job id: 48544473
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/18
job id: 48544475
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/19
job id: 48544477
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/20
job id: 48544479
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/21
job id: 48544480
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/22
job id: 48544481
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/23
job id: 48544482
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/24
job id: 48544484
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/25
job id: 48544485
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/26
job id: 48544486
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/27
job id: 48544488
--- 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 0.026 0.036 138.170 138.171
farming_run 1 2.0 137.691 137.692 138.125 138.129
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.488605E+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 0.009 0.030 116.644 116.644
qs_energies 1 2.0 0.000 0.000 116.434 116.436
mp2_main 1 3.0 0.000 0.000 113.834 113.837
mp2_gpw_main 1 4.0 0.028 0.034 112.514 112.516
mp2_ri_gpw_compute_in 1 5.0 0.173 0.178 93.023 93.383
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.707 55.066
mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.163 41.089 46.151
get_2c_integrals 1 6.0 0.008 0.009 37.300 38.143
integrate_v_rspace 273 8.0 0.438 0.453 24.620 29.439
pw_transfer 6555 10.6 0.375 0.393 26.894 27.412
fft_wrap_pw1pw2 5465 11.4 0.044 0.046 25.505 25.981
grid_integrate_task_list 273 9.0 20.520 25.799 20.520 25.799
fft_wrap_pw1pw2_100 2178 12.4 1.123 1.343 23.048 23.523
compute_2c_integrals 1 7.0 0.010 0.012 19.577 19.579
rpa_ri_compute_en 1 5.0 0.025 0.027 19.371 19.507
compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.630 19.184
mp2_eri_2c_integrate_gpw 1 9.0 2.359 2.404 18.627 19.181
cp_fm_cholesky_decompose 12 8.2 17.926 18.796 17.926 18.796
cholesky_decomp 1 7.0 0.000 0.000 16.570 17.458
fft3d_s 5443 13.4 16.155 16.391 16.177 16.413
ao_to_mo_and_store_B_mult_1 272 7.0 10.783 15.321 10.783 15.321
calculate_wavefunction 272 8.0 5.421 5.575 12.363 13.053
rpa_num_int 1 6.0 0.001 0.011 10.974 10.975
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.941 10.960
calc_mat_Q 8 8.0 0.000 0.000 9.554 9.635
contract_S_to_Q 8 9.0 0.000 0.000 8.976 9.061
calc_potential_gpw 544 9.5 0.005 0.006 8.263 8.821
parallel_gemm_fm 14 9.1 0.000 0.000 8.570 8.677
parallel_gemm_fm_cosma 14 10.1 8.570 8.677 8.570 8.677
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.102 8.466
potential_pw2rs 545 10.0 0.106 0.108 7.505 8.171
create_integ_mat 1 6.0 0.022 0.028 7.936 7.936
collocate_single_gaussian 272 10.0 0.039 0.042 7.360 7.661
array2fm 1 7.0 0.000 0.000 6.658 7.162
pw_scatter_s 2720 13.7 4.342 4.458 4.342 4.458
pw_gather_s 2722 13.2 3.470 3.806 3.470 3.806
array2fm_buffer_send 1 8.0 2.899 3.111 2.899 3.111
pw_poisson_solve 545 10.5 1.116 1.172 2.212 2.503
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.516264, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2793.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 0.029 0.038 420.265 420.266
farming_run 1 2.0 419.369 419.381 420.222 420.225
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788821 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.242403E+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 0.012 0.034 217.153 217.153
qs_energies 1 2.0 0.000 0.000 216.934 216.941
scf_env_do_scf 1 3.0 0.000 0.000 114.940 114.940
qs_ks_update_qs_env 5 5.0 0.000 0.000 114.043 114.051
rebuild_ks_matrix 4 6.0 0.000 0.000 114.042 114.050
qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.063 114.041 114.050
hfx_ks_matrix 4 8.0 0.001 0.001 113.697 113.701
integrate_four_center 4 9.0 0.153 0.458 113.696 113.700
integrate_four_center_main 4 10.0 0.146 0.606 102.221 104.914
integrate_four_center_bin 265 11.0 102.074 104.912 102.074 104.912
mp2_main 1 3.0 0.000 0.000 101.703 101.710
mp2_gpw_main 1 4.0 0.047 0.071 100.862 100.872
init_scf_loop 1 4.0 0.000 0.000 97.053 97.053
mp2_ri_gpw_compute_in 1 5.0 0.064 0.067 73.998 75.115
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.861 54.978
mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.160 41.400 46.479
integrate_v_rspace 95 8.0 0.396 0.567 27.869 32.767
pw_transfer 2240 10.6 0.147 0.162 29.448 29.825
fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.464 28.850
mp2_ri_gpw_compute_en 1 5.0 0.055 0.064 26.707 28.423
grid_integrate_task_list 95 9.0 23.293 28.423 23.293 28.423
ao_to_mo_and_store_B_mult_1 91 7.0 10.781 28.109 10.781 28.109
fft_wrap_pw1pw2_100 730 12.4 1.259 1.471 26.227 26.614
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.905 24.931 24.941
get_2c_integrals 1 6.0 0.000 0.000 20.040 20.073
compute_2c_integrals 1 7.0 0.003 0.004 19.030 19.033
fft3d_s 1823 13.4 18.486 18.915 18.499 18.929
compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.541 18.907
mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.874 18.540 18.907
scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.886 17.886
calculate_wavefunction 91 8.0 2.009 2.035 9.620 9.823
mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.574 8.821 9.138
potential_pw2rs 186 10.0 0.033 0.034 8.389 9.005
local_gemm 172 8.0 8.266 8.580 8.266 8.580
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.104 8.518
mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.512 7.892 8.245
mp_sync 37 10.5 3.440 8.102 3.440 8.102
calc_potential_gpw 182 9.5 0.002 0.002 7.880 8.068
collocate_single_gaussian 91 10.0 0.016 0.019 7.717 7.941
integrate_four_center_load 4 10.0 0.000 0.000 6.782 6.786
hfx_load_balance 1 11.0 0.000 0.000 6.782 6.786
mp2_ri_gpw_compute_en_ener 172 7.0 6.330 6.387 6.330 6.387
mp_sendrecv_dm3 2068 8.0 5.923 6.276 5.923 6.276
pw_gather_s 912 13.2 4.475 5.036 4.475 5.036
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.864213, 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/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/03/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 29.277748E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 5055360 0.0% 0.0% 100.0%
average stack size 0.0 0.0 29.1
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 451.944448E+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 592243.
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 0.051 0.140 55.506 55.510
qs_mol_dyn_low 1 2.0 0.016 0.040 54.785 54.946
qs_forces 11 3.9 0.003 0.004 54.567 54.569
qs_energies 11 4.9 0.003 0.012 53.090 53.104
scf_env_do_scf 11 5.9 0.000 0.001 47.116 47.117
scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 45.113 45.113
qs_scf_new_mos 108 7.5 0.000 0.000 35.204 35.500
qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.204 35.499
dbcsr_multiply_generic 2286 12.5 0.094 0.099 34.825 35.346
ot_scf_mini 108 9.5 0.002 0.002 33.461 33.641
multiply_cannon 2286 13.5 0.188 0.195 26.838 28.721
multiply_cannon_loop 2286 14.5 1.836 1.945 26.204 28.107
velocity_verlet 10 3.0 0.001 0.002 26.772 26.773
ot_mini 108 10.5 0.001 0.002 20.660 20.908
qs_ot_get_derivative 108 11.5 0.001 0.002 17.584 17.793
mp_waitall_1 245248 16.5 9.088 15.368 9.088 15.368
multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 6.457 13.437
multiply_cannon_multrec 54864 15.5 3.621 5.740 7.557 10.915
qs_ot_get_p 119 10.4 0.001 0.001 8.055 8.339
mp_sum_l 7287 12.8 6.158 7.926 6.158 7.926
rebuild_ks_matrix 119 8.3 0.000 0.000 7.770 7.915
qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.016 7.770 7.914
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.837 6.975
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.434 6.905
multiply_cannon_sync_h2d 54864 15.5 5.103 6.281 5.103 6.281
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.664 5.777
dbcsr_mm_accdrv_process 76910 16.1 1.829 2.870 3.850 5.478
qs_ot_p2m_diag 50 11.0 0.004 0.007 5.210 5.264
init_scf_run 11 5.9 0.000 0.001 4.589 4.589
scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.588 4.589
cp_dbcsr_syevd 50 12.0 0.003 0.003 4.420 4.421
sum_up_and_integrate 119 10.3 0.012 0.017 4.388 4.395
integrate_v_rspace 119 11.3 0.002 0.003 4.376 4.384
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.232 4.232
qs_rho_update_rho_low 119 7.7 0.001 0.002 4.056 4.214
calculate_rho_elec 119 8.7 0.011 0.016 4.055 4.214
cp_fm_redistribute_end 50 14.0 2.160 4.209 2.165 4.212
cp_fm_diag_elpa_base 50 14.0 2.041 4.104 2.045 4.113
apply_preconditioner_dbcsr 119 12.6 0.000 0.003 3.021 3.563
apply_single 119 13.6 0.000 0.000 3.021 3.563
multiply_cannon_metrocomm1 54864 15.5 0.057 0.063 2.020 3.258
calculate_dm_sparse 119 9.5 0.000 0.000 2.952 3.111
acc_transpose_blocks 54864 15.5 0.229 0.262 2.304 3.006
ot_diis_step 108 11.5 0.015 0.051 2.797 2.798
jit_kernel_multiply 13 15.8 1.958 2.608 1.958 2.608
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.533 2.592
calculate_first_density_matrix 1 7.0 0.000 0.002 2.425 2.429
density_rs2pw 119 9.7 0.004 0.004 2.085 2.211
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.005 2.195 2.196
grid_integrate_task_list 119 12.3 2.021 2.123 2.021 2.123
wfi_extrapolate 11 7.9 0.001 0.003 2.095 2.095
mp_sum_d 4135 12.0 1.402 2.048 1.402 2.048
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.919 1.990
init_scf_loop 11 6.9 0.000 0.001 1.988 1.988
potential_pw2rs 119 12.3 0.004 0.004 1.762 1.774
pw_transfer 1439 11.6 0.052 0.059 1.601 1.669
make_m2s 4572 13.5 0.054 0.056 1.576 1.621
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.526 1.597
make_images 4572 14.5 0.133 0.139 1.494 1.538
mp_alltoall_d11v 2130 13.8 1.282 1.519 1.282 1.519
transfer_rs2pw 487 10.6 0.005 0.006 1.391 1.506
mp_waitany 12084 13.8 1.312 1.473 1.312 1.473
acc_transpose_blocks_sync 164592 16.5 1.210 1.452 1.210 1.452
grid_collocate_task_list 119 9.7 1.345 1.405 1.345 1.405
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.378 1.402
acc_transpose_blocks_kernels 54864 16.5 0.247 0.378 0.819 1.331
fft3d_ps 1201 14.6 0.369 0.475 1.240 1.309
transfer_pw2rs 487 13.2 0.006 0.007 1.293 1.301
fft_wrap_pw1pw2_140 487 13.2 0.141 0.154 1.185 1.255
dbcsr_dot_sd 1205 11.9 0.048 0.059 0.790 1.192
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.510000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.272727, yerr=1.052349
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 488.550400E+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 922657.
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 0.028 0.051 40.140 40.147
qs_mol_dyn_low 1 2.0 0.003 0.003 39.771 39.809
qs_forces 11 3.9 0.003 0.004 39.446 39.447
qs_energies 11 4.9 0.002 0.002 37.774 37.780
scf_env_do_scf 11 5.9 0.000 0.001 32.648 32.649
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 30.160 30.160
dbcsr_multiply_generic 2286 12.5 0.100 0.102 22.927 23.281
qs_scf_new_mos 108 7.5 0.001 0.001 21.544 21.771
qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.543 21.771
ot_scf_mini 108 9.5 0.002 0.003 20.628 20.793
multiply_cannon 2286 13.5 0.209 0.218 17.302 19.055
velocity_verlet 10 3.0 0.002 0.003 18.595 18.602
multiply_cannon_loop 2286 14.5 1.195 1.266 16.135 18.086
ot_mini 108 10.5 0.001 0.001 13.060 13.292
mp_waitall_1 200699 16.5 5.794 11.051 5.794 11.051
qs_ot_get_derivative 108 11.5 0.001 0.001 10.686 10.855
multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.310 9.829
multiply_cannon_multrec 27432 15.5 1.803 3.993 6.187 9.056
rebuild_ks_matrix 119 8.3 0.000 0.000 6.856 6.995
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.856 6.995
dbcsr_mm_accdrv_process 47894 16.0 3.534 6.244 4.302 6.853
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.037 6.164
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.055 5.484
mp_sum_l 7287 12.8 2.614 4.958 2.614 4.958
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.589 4.953
apply_single 119 13.6 0.000 0.000 3.589 4.952
qs_ot_get_p 119 10.4 0.001 0.001 4.648 4.877
init_scf_run 11 5.9 0.000 0.001 3.932 3.932
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.931 3.932
sum_up_and_integrate 119 10.3 0.025 0.028 3.705 3.710
integrate_v_rspace 119 11.3 0.002 0.003 3.680 3.688
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.590 3.616
calculate_rho_elec 119 8.7 0.021 0.024 3.589 3.616
qs_ot_p2m_diag 50 11.0 0.009 0.013 3.004 3.022
make_m2s 4572 13.5 0.052 0.054 2.577 2.898
make_images 4572 14.5 0.208 0.250 2.490 2.814
acc_transpose_blocks 27432 15.5 0.113 0.120 1.710 2.777
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.607 2.607
init_scf_loop 11 6.9 0.001 0.001 2.467 2.467
calculate_first_density_matrix 1 7.0 0.000 0.000 2.424 2.426
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.315 2.402
ot_diis_step 108 11.5 0.011 0.011 2.326 2.326
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.291 2.291
cp_fm_redistribute_end 50 14.0 1.162 2.266 1.165 2.269
multiply_cannon_sync_h2d 27432 15.5 1.708 2.246 1.708 2.246
cp_fm_diag_elpa_base 50 14.0 1.072 2.175 1.100 2.210
jit_kernel_multiply 9 16.4 0.710 2.201 0.710 2.201
calculate_dm_sparse 119 9.5 0.000 0.001 2.094 2.171
density_rs2pw 119 9.7 0.004 0.004 1.888 1.992
grid_integrate_task_list 119 12.3 1.833 1.938 1.833 1.938
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.932 1.934
pw_transfer 1439 11.6 0.065 0.068 1.832 1.861
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.741 1.772
acc_transpose_blocks_kernels 27432 16.5 0.188 0.274 0.755 1.722
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.673 1.714
make_images_data 4572 15.5 0.047 0.054 1.231 1.566
prepare_preconditioner 11 7.9 0.000 0.000 1.517 1.543
make_preconditioner 11 8.9 0.000 0.000 1.517 1.543
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.420 1.475
jit_kernel_transpose 5 15.5 0.567 1.454 0.567 1.454
potential_pw2rs 119 12.3 0.006 0.006 1.442 1.452
wfi_extrapolate 11 7.9 0.001 0.001 1.450 1.450
hybrid_alltoall_any 4725 16.4 0.054 0.116 1.098 1.445
mp_alltoall_d11v 2130 13.8 1.214 1.410 1.214 1.410
fft_wrap_pw1pw2_140 487 13.2 0.160 0.168 1.372 1.405
fft3d_ps 1201 14.6 0.516 0.571 1.377 1.403
grid_collocate_task_list 119 9.7 1.289 1.351 1.289 1.351
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.288 1.297
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.203 1.252
transfer_rs2pw 487 10.6 0.005 0.005 1.068 1.140
mp_sum_d 4135 12.0 0.591 1.084 0.591 1.084
mp_allgather_i34 2286 14.5 0.591 0.987 0.591 0.987
acc_transpose_blocks_sync 82296 16.5 0.817 0.943 0.817 0.943
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.926 0.927
transfer_pw2rs 487 13.2 0.005 0.006 0.897 0.901
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.875 0.888
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.147000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.181818, yerr=1.113404
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/05/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 59.051995E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3143552 0.0% 0.0% 100.0%
average stack size 0.0 0.0 46.8
marketing flops 2.107587E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 519.483392E+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 0.028 0.031 32.899 32.899
qs_mol_dyn_low 1 2.0 0.003 0.003 32.606 32.614
qs_forces 11 3.9 0.003 0.004 32.392 32.393
qs_energies 11 4.9 0.001 0.001 30.851 30.853
scf_env_do_scf 11 5.9 0.000 0.001 25.519 25.519
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.129 23.129
dbcsr_multiply_generic 2286 12.5 0.095 0.096 17.515 17.612
qs_scf_new_mos 108 7.5 0.001 0.001 15.439 15.458
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.438 15.458
velocity_verlet 10 3.0 0.002 0.003 15.272 15.278
multiply_cannon 2286 13.5 0.193 0.198 14.278 15.137
ot_scf_mini 108 9.5 0.002 0.002 14.681 14.698
multiply_cannon_loop 2286 14.5 0.862 0.914 13.504 14.393
ot_mini 108 10.5 0.001 0.001 9.049 9.068
multiply_cannon_multrec 18288 15.5 1.872 2.836 7.478 7.779
qs_ot_get_derivative 108 11.5 0.001 0.001 7.564 7.579
dbcsr_mm_accdrv_process 38222 16.0 5.455 6.400 5.513 6.465
rebuild_ks_matrix 119 8.3 0.000 0.000 5.958 5.973
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.957 5.973
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.247 5.262
init_scf_run 11 5.9 0.000 0.001 4.174 4.174
scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.174 4.174
mp_waitall_1 158411 16.6 2.676 3.678 2.676 3.678
sum_up_and_integrate 119 10.3 0.030 0.031 3.559 3.564
integrate_v_rspace 119 11.3 0.002 0.003 3.529 3.537
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.844 3.448
qs_ot_get_p 119 10.4 0.001 0.001 3.400 3.426
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.286 3.291
calculate_rho_elec 119 8.7 0.031 0.031 3.285 3.290
calculate_first_density_matrix 1 7.0 0.000 0.000 2.951 2.953
calculate_dm_sparse 119 9.5 0.000 0.000 2.428 2.438
init_scf_loop 11 6.9 0.000 0.001 2.373 2.374
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.002 2.351
apply_single 119 13.6 0.000 0.000 2.002 2.350
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.274 2.282
multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.476 2.249
density_rs2pw 119 9.7 0.004 0.004 1.854 1.980
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.974 1.975
make_m2s 4572 13.5 0.044 0.045 1.794 1.940
grid_integrate_task_list 119 12.3 1.804 1.905 1.804 1.905
make_images 4572 14.5 0.194 0.207 1.710 1.854
pw_transfer 1439 11.6 0.065 0.069 1.820 1.831
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.778 1.779
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.767 1.770
acc_transpose_blocks 18288 15.5 0.080 0.082 1.653 1.753
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.728 1.741
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.720 1.732
cp_fm_diag_elpa_base 50 14.0 1.696 1.709 1.718 1.731
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.718 1.727
prepare_preconditioner 11 7.9 0.000 0.000 1.625 1.627
make_preconditioner 11 8.9 0.000 0.000 1.625 1.627
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.591 1.596
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.486 1.566
ot_diis_step 108 11.5 0.011 0.011 1.466 1.467
mp_sum_l 7287 12.8 1.059 1.420 1.059 1.420
fft_wrap_pw1pw2_140 487 13.2 0.212 0.218 1.386 1.398
potential_pw2rs 119 12.3 0.007 0.008 1.342 1.346
grid_collocate_task_list 119 9.7 1.234 1.325 1.234 1.325
fft3d_ps 1201 14.6 0.526 0.542 1.296 1.308
multiply_cannon_sync_h2d 18288 15.5 1.048 1.200 1.048 1.200
wfi_extrapolate 11 7.9 0.001 0.001 1.171 1.171
transfer_rs2pw 487 10.6 0.005 0.005 1.008 1.141
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.943 0.961
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.936 0.937
make_images_data 4572 15.5 0.047 0.051 0.756 0.923
hybrid_alltoall_any 4725 16.4 0.058 0.115 0.651 0.858
acc_transpose_blocks_sync 54864 16.5 0.740 0.836 0.740 0.836
acc_transpose_blocks_kernels 18288 16.5 0.217 0.223 0.815 0.824
transfer_pw2rs 487 13.2 0.004 0.004 0.818 0.821
multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.463 0.797
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.780 0.781
mp_alltoall_d11v 2130 13.8 0.664 0.776 0.664 0.776
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.676 0.725
cp_fm_cholesky_invert 11 10.9 0.697 0.701 0.697 0.701
mp_alltoall_z22v 1201 16.6 0.618 0.681 0.618 0.681
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.899000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.000000, yerr=1.044466
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 558.137344E+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 0.015 0.033 36.678 36.679
qs_mol_dyn_low 1 2.0 0.003 0.003 36.500 36.509
qs_forces 11 3.9 0.002 0.003 36.442 36.443
qs_energies 11 4.9 0.002 0.002 34.735 34.740
scf_env_do_scf 11 5.9 0.000 0.001 29.204 29.206
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.867 25.867
dbcsr_multiply_generic 2286 12.5 0.098 0.101 20.290 20.415
velocity_verlet 10 3.0 0.002 0.002 18.283 18.285
qs_scf_new_mos 108 7.5 0.001 0.001 17.900 17.953
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.899 17.953
multiply_cannon 2286 13.5 0.217 0.226 16.601 16.962
ot_scf_mini 108 9.5 0.002 0.003 16.867 16.920
multiply_cannon_loop 2286 14.5 1.552 1.626 15.672 15.977
ot_mini 108 10.5 0.001 0.001 10.375 10.440
multiply_cannon_multrec 27432 15.5 2.464 3.156 9.151 9.581
qs_ot_get_derivative 108 11.5 0.001 0.001 8.516 8.570
dbcsr_mm_accdrv_process 47916 15.9 5.987 7.658 6.585 8.090
rebuild_ks_matrix 119 8.3 0.000 0.000 6.287 6.346
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.287 6.346
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.568 5.621
init_scf_run 11 5.9 0.000 0.001 4.197 4.198
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.197 4.197
qs_ot_get_p 119 10.4 0.001 0.001 3.644 3.721
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.116 3.521
sum_up_and_integrate 119 10.3 0.035 0.037 3.469 3.478
integrate_v_rspace 119 11.3 0.003 0.004 3.434 3.443
init_scf_loop 11 6.9 0.001 0.001 3.319 3.319
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.282 3.313
calculate_rho_elec 119 8.7 0.040 0.046 3.282 3.312
calculate_first_density_matrix 1 7.0 0.000 0.000 2.818 2.821
mp_waitall_1 137007 16.6 2.056 2.641 2.056 2.641
acc_transpose_blocks 27432 15.5 0.121 0.126 2.442 2.553
prepare_preconditioner 11 7.9 0.000 0.000 2.487 2.495
make_preconditioner 11 8.9 0.000 0.000 2.487 2.495
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.099 2.424
make_m2s 4572 13.5 0.054 0.056 2.280 2.385
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.346 2.347
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.318 2.346
make_images 4572 14.5 0.288 0.372 2.172 2.275
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.106 2.246
apply_single 119 13.6 0.000 0.000 2.106 2.246
qs_ot_p2m_diag 50 11.0 0.016 0.023 2.234 2.245
calculate_dm_sparse 119 9.5 0.000 0.000 2.145 2.204
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.007 2.028
pw_transfer 1439 11.6 0.065 0.069 1.894 1.928
grid_integrate_task_list 119 12.3 1.836 1.915 1.836 1.915
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.802 1.839
density_rs2pw 119 9.7 0.004 0.004 1.748 1.822
ot_diis_step 108 11.5 0.012 0.012 1.819 1.819
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.792 1.792
multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.971 1.722
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.554 1.563
cp_fm_diag_elpa_base 50 14.0 1.520 1.537 1.552 1.560
acc_transpose_blocks_sync 82296 16.5 1.453 1.555 1.453 1.555
fft_wrap_pw1pw2_140 487 13.2 0.246 0.259 1.491 1.530
fft3d_ps 1201 14.6 0.554 0.604 1.320 1.346
jit_kernel_multiply 6 16.4 0.532 1.346 0.532 1.346
grid_collocate_task_list 119 9.7 1.248 1.342 1.248 1.342
wfi_extrapolate 11 7.9 0.001 0.001 1.325 1.325
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.286 1.304
potential_pw2rs 119 12.3 0.008 0.009 1.252 1.256
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.238 1.247
mp_sum_l 7287 12.8 0.984 1.244 0.984 1.244
dbcsr_complete_redistribute 329 12.2 0.225 0.314 0.921 1.190
cp_fm_upper_to_full 72 14.2 0.806 1.151 0.806 1.151
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.074 1.075
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.720 0.984
make_images_data 4572 15.5 0.047 0.051 0.849 0.974
transfer_rs2pw 487 10.6 0.005 0.005 0.868 0.953
multiply_cannon_metrocomm1 27432 15.5 0.035 0.037 0.289 0.921
hybrid_alltoall_any 4725 16.4 0.065 0.154 0.717 0.913
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.801 0.880
acc_transpose_blocks_kernels 27432 16.5 0.270 0.276 0.840 0.855
mp_alltoall_i22 627 13.8 0.431 0.827 0.431 0.827
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.807 0.812
mp_alltoall_d11v 2130 13.8 0.693 0.812 0.693 0.812
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.679000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.181818, yerr=4.130115
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 621.228032E+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 0.027 0.033 29.955 29.956
qs_mol_dyn_low 1 2.0 0.003 0.003 29.707 29.715
qs_forces 11 3.9 0.002 0.003 29.143 29.144
qs_energies 11 4.9 0.001 0.002 27.452 27.454
scf_env_do_scf 11 5.9 0.000 0.001 21.926 21.927
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.505 19.506
velocity_verlet 10 3.0 0.002 0.002 15.060 15.095
dbcsr_multiply_generic 2286 12.5 0.092 0.096 13.962 14.044
qs_scf_new_mos 108 7.5 0.001 0.001 11.947 11.972
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.947 11.972
multiply_cannon 2286 13.5 0.223 0.228 11.396 11.839
ot_scf_mini 108 9.5 0.002 0.002 11.238 11.263
multiply_cannon_loop 2286 14.5 0.645 0.668 10.479 10.680
multiply_cannon_multrec 9144 15.5 1.823 2.169 6.688 7.130
ot_mini 108 10.5 0.001 0.001 6.580 6.612
rebuild_ks_matrix 119 8.3 0.000 0.000 5.734 5.758
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 5.733 5.758
qs_ot_get_derivative 108 11.5 0.001 0.001 5.302 5.326
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.102 5.124
dbcsr_mm_accdrv_process 12550 15.8 3.930 4.809 4.755 4.955
init_scf_run 11 5.9 0.000 0.001 4.087 4.087
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.087 4.087
sum_up_and_integrate 119 10.3 0.037 0.041 3.423 3.428
integrate_v_rspace 119 11.3 0.003 0.003 3.386 3.390
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.296 3.308
calculate_rho_elec 119 8.7 0.060 0.061 3.296 3.308
calculate_first_density_matrix 1 7.0 0.000 0.000 2.924 2.926
qs_ot_get_p 119 10.4 0.001 0.001 2.782 2.819
init_scf_loop 11 6.9 0.001 0.001 2.402 2.403
calculate_dm_sparse 119 9.5 0.000 0.000 2.325 2.343
mp_waitall_1 115863 16.7 1.557 2.082 1.557 2.082
pw_transfer 1439 11.6 0.065 0.068 1.948 1.959
make_m2s 4572 13.5 0.034 0.035 1.789 1.957
grid_integrate_task_list 119 12.3 1.864 1.928 1.864 1.928
make_images 4572 14.5 0.273 0.305 1.701 1.867
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.855 1.867
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.804 1.807
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.772 1.790
density_rs2pw 119 9.7 0.003 0.004 1.690 1.778
jit_kernel_multiply 8 15.7 0.785 1.763 0.785 1.763
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.730 1.731
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.713 1.720
prepare_preconditioner 11 7.9 0.000 0.000 1.676 1.680
make_preconditioner 11 8.9 0.000 0.000 1.676 1.680
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.566 1.593
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.562 1.563
fft_wrap_pw1pw2_140 487 13.2 0.322 0.333 1.529 1.542
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.524 1.533
acc_transpose_blocks 9144 15.5 0.041 0.042 1.473 1.504
grid_collocate_task_list 119 9.7 1.297 1.373 1.297 1.373
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.342 1.356
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.293 1.301
cp_fm_diag_elpa_base 50 14.0 1.266 1.283 1.292 1.300
fft3d_ps 1201 14.6 0.558 0.569 1.269 1.276
ot_diis_step 108 11.5 0.013 0.013 1.266 1.266
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.205 1.242
apply_single 119 13.6 0.000 0.000 1.205 1.241
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.228 1.229
potential_pw2rs 119 12.3 0.010 0.011 1.208 1.211
wfi_extrapolate 11 7.9 0.001 0.001 1.112 1.113
hybrid_alltoall_any 4725 16.4 0.065 0.174 0.747 0.986
make_images_data 4572 15.5 0.042 0.045 0.774 0.961
multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.437 0.941
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.920
cp_fm_cholesky_invert 11 10.9 0.846 0.849 0.846 0.849
transfer_rs2pw 487 10.6 0.004 0.004 0.773 0.848
mp_alltoall_d11v 2130 13.8 0.765 0.834 0.765 0.834
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.816 0.823
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.753 0.756
acc_transpose_blocks_sync 27432 16.5 0.722 0.752 0.722 0.752
qs_env_update_s_mstruct 11 6.9 0.001 0.002 0.675 0.723
acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.694 0.696
mp_allgather_i34 2286 14.5 0.235 0.661 0.235 0.661
transfer_pw2rs 487 13.2 0.003 0.004 0.648 0.651
multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.377 0.639
mp_alltoall_z22v 1201 16.6 0.584 0.613 0.584 0.613
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.956000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=589.818182, yerr=4.386305
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/08/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 235.585836E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 1388964 0.0% 0.0% 100.0%
average stack size 0.0 0.0 105.8
marketing flops 2.107587E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 777.605120E+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 0.019 0.039 104.659 104.660
qs_mol_dyn_low 1 2.0 0.003 0.003 104.429 104.456
velocity_verlet 10 3.0 0.002 0.002 78.114 85.895
mp_sum_dm 438 4.9 54.485 62.279 54.485 62.279
md_output 10 3.0 0.000 0.000 7.784 62.253
md_write_output 11 3.9 0.008 0.060 7.783 62.251
update_particle_set 20 4.0 0.000 0.000 54.466 62.247
write_trajectory 44 4.9 0.001 0.007 7.774 62.191
write_particle_coordinates 11 5.9 7.773 62.184 7.773 62.184
qs_forces 11 3.9 0.002 0.003 42.161 42.163
qs_energies 11 4.9 0.001 0.002 40.160 40.163
scf_env_do_scf 11 5.9 0.001 0.001 34.332 34.332
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.639 26.642
dbcsr_multiply_generic 2286 12.5 0.099 0.102 19.065 19.117
qs_scf_new_mos 108 7.5 0.001 0.001 17.325 17.427
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.324 17.427
ot_scf_mini 108 9.5 0.002 0.002 16.172 16.272
multiply_cannon 2286 13.5 0.296 0.299 15.251 15.880
multiply_cannon_loop 2286 14.5 0.871 0.894 14.014 14.674
ot_mini 108 10.5 0.001 0.001 9.975 10.091
multiply_cannon_multrec 9144 15.5 3.505 5.002 8.854 8.967
qs_ot_get_derivative 108 11.5 0.001 0.001 7.945 8.045
init_scf_loop 11 6.9 0.001 0.001 7.667 7.670
rebuild_ks_matrix 119 8.3 0.000 0.000 7.073 7.209
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.072 7.209
prepare_preconditioner 11 7.9 0.000 0.000 6.713 6.726
make_preconditioner 11 8.9 0.000 0.000 6.713 6.725
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.274 6.608
dbcsr_mm_accdrv_process 12550 15.8 4.660 6.523 5.213 6.556
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.370 6.495
cp_fm_upper_to_full 72 14.2 3.171 4.555 3.171 4.555
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.034 4.106
calculate_rho_elec 119 8.7 0.118 0.121 4.034 4.105
sum_up_and_integrate 119 10.3 0.064 0.066 3.793 3.799
init_scf_run 11 5.9 0.000 0.001 3.773 3.773
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.773 3.773
integrate_v_rspace 119 11.3 0.004 0.004 3.729 3.736
qs_ot_get_p 119 10.4 0.001 0.001 3.292 3.429
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.793 3.186
mp_waitall_1 94719 16.7 2.350 3.138 2.350 3.138
dbcsr_complete_redistribute 329 12.2 0.287 0.293 1.949 2.767
pw_transfer 1439 11.6 0.069 0.069 2.535 2.541
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.173 2.481
apply_single 119 13.6 0.000 0.000 2.173 2.481
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.658 2.465
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.437 2.443
make_m2s 4572 13.5 0.038 0.038 2.262 2.407
calculate_dm_sparse 119 9.5 0.000 0.000 2.308 2.378
calculate_first_density_matrix 1 7.0 0.000 0.000 2.272 2.342
mp_alltoall_i22 627 13.8 1.470 2.299 1.470 2.299
make_images 4572 14.5 0.361 0.396 2.143 2.286
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.434 2.233
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.499 2.192
grid_integrate_task_list 119 12.3 2.097 2.117 2.097 2.117
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=104.660000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=727.727273, yerr=17.705114
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 501.379072E+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 1383689.
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 0.032 0.106 82.244 82.247
qs_mol_dyn_low 1 2.0 0.003 0.003 81.843 81.854
qs_forces 11 3.9 0.003 0.004 81.775 81.776
qs_energies 11 4.9 0.003 0.015 78.909 78.930
scf_env_do_scf 11 5.9 0.001 0.002 70.084 70.088
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.462 64.462
dbcsr_multiply_generic 2055 12.4 0.106 0.108 50.914 51.174
qs_scf_new_mos 99 7.5 0.000 0.001 47.344 47.461
qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.343 47.460
ot_scf_mini 99 9.5 0.002 0.002 44.951 45.046
velocity_verlet 10 3.0 0.001 0.002 43.510 43.510
multiply_cannon 2055 13.4 0.184 0.187 42.528 43.198
multiply_cannon_loop 2055 14.4 1.803 1.843 41.562 42.222
ot_mini 99 10.5 0.001 0.001 26.594 26.678
qs_ot_get_derivative 99 11.5 0.001 0.001 19.744 19.823
multiply_cannon_multrec 49320 15.4 11.361 12.040 17.339 18.190
rebuild_ks_matrix 110 8.3 0.000 0.001 14.542 14.644
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.014 14.542 14.643
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.854 12.956
mp_waitall_1 220248 16.4 10.816 11.453 10.816 11.453
multiply_cannon_sync_h2d 49320 15.4 9.581 10.092 9.581 10.092
qs_ot_get_p 110 10.4 0.001 0.001 9.861 9.985
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.612 8.129
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.178 7.671
apply_single 110 13.6 0.000 0.000 7.178 7.670
multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.562 7.396
sum_up_and_integrate 110 10.3 0.036 0.043 7.060 7.074
integrate_v_rspace 110 11.3 0.003 0.004 7.024 7.047
init_scf_run 11 5.9 0.000 0.001 6.759 6.760
scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.759 6.759
qs_ot_p2m_diag 48 11.0 0.013 0.019 6.608 6.623
ot_diis_step 99 11.5 0.006 0.006 6.557 6.557
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.375 6.524
calculate_rho_elec 110 8.6 0.021 0.024 6.375 6.524
dbcsr_mm_accdrv_process 87628 16.1 3.017 3.104 5.849 6.136
cp_dbcsr_syevd 48 12.0 0.002 0.003 5.812 5.812
init_scf_loop 11 6.9 0.002 0.011 5.596 5.598
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.264 5.316
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.216 5.239
cp_fm_diag_elpa_base 48 14.0 5.203 5.226 5.215 5.237
mp_sum_l 6594 12.7 4.084 4.744 4.084 4.744
wfi_extrapolate 11 7.9 0.001 0.001 4.030 4.030
make_m2s 4110 13.4 0.061 0.066 3.863 3.971
make_images 4110 14.4 0.176 0.188 3.767 3.879
calculate_dm_sparse 110 9.5 0.001 0.001 3.771 3.859
density_rs2pw 110 9.6 0.004 0.005 3.387 3.578
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.539 3.544
grid_integrate_task_list 110 12.3 3.263 3.413 3.263 3.413
multiply_cannon_metrocomm1 49320 15.4 0.066 0.069 2.380 3.398
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.242 3.279
prepare_preconditioner 11 7.9 0.000 0.000 3.238 3.252
make_preconditioner 11 8.9 0.000 0.000 3.238 3.252
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.195 3.240
pw_transfer 1331 11.6 0.055 0.065 3.063 3.151
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.027 3.071
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.974 3.065
potential_pw2rs 110 12.3 0.006 0.007 2.638 2.670
fft_wrap_pw1pw2_140 451 13.1 0.388 0.430 2.538 2.635
calculate_first_density_matrix 1 7.0 0.000 0.003 2.630 2.633
acc_transpose_blocks 49320 15.4 0.213 0.219 2.572 2.629
jit_kernel_multiply 13 15.9 2.553 2.574 2.553 2.574
mp_alltoall_d11v 2046 13.8 2.063 2.526 2.063 2.526
fft3d_ps 1111 14.6 0.790 0.876 2.271 2.329
grid_collocate_task_list 110 9.6 2.162 2.276 2.162 2.276
mp_waitany 14300 13.8 1.845 2.159 1.845 2.159
transfer_rs2pw 451 10.6 0.005 0.006 1.939 2.118
mp_sum_d 3889 11.9 1.558 2.072 1.558 2.072
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.913 1.928
make_images_data 4110 15.4 0.043 0.047 1.739 1.861
transfer_pw2rs 451 13.1 0.006 0.007 1.812 1.831
cp_fm_cholesky_invert 11 10.9 1.783 1.786 1.783 1.786
hybrid_alltoall_any 4261 16.3 0.085 0.484 1.500 1.768
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.664 1.701
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.247000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.090909, yerr=2.712079
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/10/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 390.715586E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 5019072 0.0% 0.0% 100.0%
average stack size 0.0 0.0 196.1
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 593.002496E+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 2769658.
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 0.026 0.105 140.453 140.455
qs_mol_dyn_low 1 2.0 0.004 0.008 140.068 140.070
velocity_verlet 10 3.0 0.001 0.002 105.225 106.702
mp_sum_dm 438 4.9 69.461 70.957 69.461 70.957
md_write_output 11 3.9 1.477 70.884 1.479 70.903
update_particle_set 20 4.0 0.000 0.000 69.421 70.899
md_output 10 3.0 0.000 0.000 1.480 70.887
qs_forces 11 3.9 0.003 0.003 69.141 69.148
qs_energies 11 4.9 0.001 0.002 65.823 65.834
scf_env_do_scf 11 5.9 0.000 0.001 57.004 57.008
scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 49.471 49.472
dbcsr_multiply_generic 2055 12.4 0.114 0.118 38.616 38.747
qs_scf_new_mos 99 7.5 0.001 0.001 33.704 33.824
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.704 33.823
multiply_cannon 2055 13.4 0.224 0.246 31.756 32.586
ot_scf_mini 99 9.5 0.003 0.003 32.037 32.156
multiply_cannon_loop 2055 14.4 1.169 1.202 30.618 31.683
ot_mini 99 10.5 0.001 0.001 18.953 19.063
multiply_cannon_multrec 24660 15.4 6.990 8.340 14.046 15.434
rebuild_ks_matrix 110 8.3 0.000 0.000 13.491 13.583
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.490 13.583
qs_ot_get_derivative 99 11.5 0.001 0.001 13.166 13.290
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.861 11.940
mp_waitall_1 176588 16.5 7.851 10.389 7.851 10.389
multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.463 8.182
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.789 7.790
apply_single 110 13.6 0.000 0.001 6.789 7.789
init_scf_loop 11 6.9 0.000 0.001 7.499 7.499
multiply_cannon_sync_h2d 24660 15.4 6.443 7.272 6.443 7.272
dbcsr_mm_accdrv_process 52282 16.1 5.428 6.455 6.885 7.189
qs_ot_get_p 110 10.4 0.001 0.001 6.440 6.573
sum_up_and_integrate 110 10.3 0.052 0.059 6.351 6.366
init_scf_run 11 5.9 0.000 0.001 6.319 6.320
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.319 6.319
integrate_v_rspace 110 11.3 0.003 0.003 6.299 6.312
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.044 6.031
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.844 5.852
calculate_rho_elec 110 8.6 0.039 0.047 5.843 5.851
ot_diis_step 99 11.5 0.010 0.010 5.738 5.739
prepare_preconditioner 11 7.9 0.000 0.000 5.504 5.524
make_preconditioner 11 8.9 0.000 0.000 5.504 5.524
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.109 5.265
qs_ot_p2m_diag 48 11.0 0.029 0.044 4.564 4.583
make_m2s 4110 13.4 0.057 0.060 4.208 4.533
make_images 4110 14.4 0.414 0.475 4.100 4.422
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.097 4.097
pw_transfer 1331 11.6 0.066 0.071 3.497 3.638
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.532 3.548
cp_fm_diag_elpa_base 48 14.0 3.486 3.503 3.530 3.545
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.391 3.533
wfi_extrapolate 11 7.9 0.001 0.001 3.503 3.504
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.397 3.400
grid_integrate_task_list 110 12.3 3.160 3.337 3.160 3.337
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.262 3.320
density_rs2pw 110 9.6 0.004 0.004 3.102 3.298
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.067 3.098
fft_wrap_pw1pw2_140 451 13.1 0.459 0.472 2.918 3.070
calculate_dm_sparse 110 9.5 0.001 0.001 2.978 3.010
mp_sum_l 6594 12.7 2.040 2.835 2.040 2.835
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=140.455000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.545455, yerr=6.358439
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 666.341376E+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 0.027 0.049 61.442 61.445
qs_mol_dyn_low 1 2.0 0.003 0.003 61.100 61.111
qs_forces 11 3.9 0.009 0.013 61.035 61.037
qs_energies 11 4.9 0.002 0.005 57.853 57.862
scf_env_do_scf 11 5.9 0.001 0.001 49.151 49.151
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 40.660 40.661
velocity_verlet 10 3.0 0.005 0.009 32.473 32.474
dbcsr_multiply_generic 2055 12.4 0.106 0.111 29.809 30.050
qs_scf_new_mos 99 7.5 0.001 0.001 26.023 26.125
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.023 26.124
ot_scf_mini 99 9.5 0.002 0.003 24.778 24.898
multiply_cannon 2055 13.4 0.213 0.223 22.992 24.638
multiply_cannon_loop 2055 14.4 0.814 0.864 21.840 23.405
ot_mini 99 10.5 0.001 0.001 14.383 14.498
rebuild_ks_matrix 110 8.3 0.000 0.000 12.172 12.301
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.171 12.301
multiply_cannon_multrec 16440 15.4 3.707 4.805 9.960 10.938
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.714 10.833
qs_ot_get_derivative 99 11.5 0.001 0.001 9.975 10.094
mp_waitall_1 139946 16.5 7.012 9.836 7.012 9.836
init_scf_loop 11 6.9 0.001 0.002 8.456 8.457
multiply_cannon_metrocomm3 16440 15.4 0.045 0.048 4.382 7.160
prepare_preconditioner 11 7.9 0.000 0.000 6.682 6.697
make_preconditioner 11 8.9 0.000 0.001 6.682 6.697
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.020 6.354
sum_up_and_integrate 110 10.3 0.060 0.061 6.304 6.320
dbcsr_mm_accdrv_process 34862 16.1 5.379 5.879 6.097 6.294
integrate_v_rspace 110 11.3 0.003 0.003 6.243 6.259
init_scf_run 11 5.9 0.000 0.001 6.098 6.098
scf_env_initial_rho_setup 11 6.9 0.003 0.014 6.097 6.098
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.414 5.998
apply_single 110 13.6 0.000 0.000 5.413 5.998
qs_rho_update_rho_low 110 7.6 0.000 0.001 5.727 5.739
calculate_rho_elec 110 8.6 0.058 0.059 5.727 5.739
qs_ot_get_p 110 10.4 0.001 0.001 5.556 5.704
make_m2s 4110 13.4 0.049 0.051 4.221 4.583
make_images 4110 14.4 0.401 0.522 4.108 4.470
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.322 4.459
ot_diis_step 99 11.5 0.011 0.011 4.378 4.378
multiply_cannon_sync_h2d 16440 15.4 3.269 4.030 3.269 4.030
qs_ot_p2m_diag 48 11.0 0.042 0.045 3.921 3.924
pw_transfer 1331 11.6 0.065 0.073 3.557 3.563
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.553 3.554
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.450 3.460
grid_integrate_task_list 110 12.3 3.207 3.393 3.207 3.393
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.315 3.319
density_rs2pw 110 9.6 0.004 0.004 2.975 3.177
calculate_first_density_matrix 1 7.0 0.009 0.071 3.013 3.017
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.003 3.012
cp_fm_diag_elpa_base 48 14.0 2.937 2.970 3.001 3.010
wfi_extrapolate 11 7.9 0.001 0.001 2.991 2.991
fft_wrap_pw1pw2_140 451 13.1 0.578 0.584 2.975 2.989
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.868 2.922
make_images_data 4110 15.4 0.045 0.049 2.391 2.876
hybrid_alltoall_any 4261 16.3 0.109 0.382 2.162 2.863
mp_sum_l 6594 12.7 1.979 2.755 1.979 2.755
cp_fm_cholesky_invert 11 10.9 2.608 2.614 2.608 2.614
calculate_dm_sparse 110 9.5 0.001 0.001 2.519 2.551
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.428 2.494
acc_transpose_blocks 16440 15.4 0.078 0.079 1.928 2.478
multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.882 2.436
grid_collocate_task_list 110 9.6 2.212 2.405 2.212 2.405
fft3d_ps 1111 14.6 1.093 1.104 2.391 2.400
mp_irecv_dv 48980 15.7 0.807 2.302 0.807 2.302
qs_energies_init_hamiltonians 11 5.9 0.010 0.046 2.167 2.174
potential_pw2rs 110 12.3 0.011 0.011 2.125 2.132
mp_alltoall_d11v 2046 13.8 1.810 2.109 1.810 2.109
dbcsr_complete_redistribute 325 12.2 0.348 0.423 1.516 1.971
cp_fm_upper_to_full 70 14.2 1.358 1.723 1.358 1.723
acc_transpose_blocks_kernels 16440 16.4 0.216 0.220 1.149 1.698
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.651 1.665
transfer_rs2pw 451 10.6 0.005 0.006 1.381 1.616
mp_allgather_i34 2055 14.4 0.465 1.602 0.465 1.602
cp_fm_cholesky_decompose 22 10.9 1.574 1.592 1.574 1.592
copy_fm_to_dbcsr 174 11.2 0.002 0.008 1.077 1.511
jit_kernel_transpose 5 15.6 0.934 1.482 0.934 1.482
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.459 1.471
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.364 1.468
mp_waitany 17072 13.8 1.215 1.468 1.215 1.468
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.265 1.276
qs_env_update_s_mstruct 11 6.9 0.012 0.024 1.174 1.247
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.445000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.818182, yerr=8.767898
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 729.169920E+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 0.019 0.048 67.833 67.834
qs_mol_dyn_low 1 2.0 0.003 0.003 67.549 67.559
qs_forces 11 3.9 0.003 0.004 67.141 67.141
qs_energies 11 4.9 0.002 0.010 63.734 63.741
scf_env_do_scf 11 5.9 0.001 0.002 54.939 54.942
scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 43.216 43.217
velocity_verlet 10 3.0 0.003 0.003 37.668 37.684
dbcsr_multiply_generic 2055 12.4 0.113 0.124 32.070 32.358
qs_scf_new_mos 99 7.5 0.001 0.001 28.643 28.757
qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.643 28.756
ot_scf_mini 99 9.5 0.003 0.004 26.953 27.048
multiply_cannon 2055 13.4 0.239 0.258 24.872 26.092
multiply_cannon_loop 2055 14.4 1.421 1.501 23.502 24.224
ot_mini 99 10.5 0.001 0.001 15.861 15.984
multiply_cannon_multrec 24660 15.4 4.177 7.111 13.246 14.910
rebuild_ks_matrix 110 8.3 0.000 0.000 11.971 12.086
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 11.971 12.086
qs_ot_get_derivative 99 11.5 0.001 0.001 11.686 11.785
init_scf_loop 11 6.9 0.001 0.004 11.682 11.683
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.577 10.679
dbcsr_mm_accdrv_process 52304 16.0 7.855 9.400 8.911 10.424
prepare_preconditioner 11 7.9 0.000 0.001 9.934 9.951
make_preconditioner 11 8.9 0.000 0.001 9.934 9.951
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.157 9.648
mp_waitall_1 121746 16.5 4.987 6.849 4.987 6.849
sum_up_and_integrate 110 10.3 0.067 0.070 6.259 6.272
integrate_v_rspace 110 11.3 0.003 0.003 6.192 6.205
qs_ot_get_p 110 10.4 0.001 0.001 5.963 6.101
init_scf_run 11 5.9 0.000 0.001 5.978 5.978
scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.977 5.978
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.803 5.817
calculate_rho_elec 110 8.6 0.078 0.081 5.802 5.816
make_m2s 4110 13.4 0.060 0.061 5.508 5.794
make_images 4110 14.4 0.586 0.707 5.367 5.647
cp_fm_upper_to_full 70 14.2 3.336 4.868 3.336 4.868
ot_diis_step 99 11.5 0.011 0.011 4.138 4.139
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.058 4.111
apply_single 110 13.6 0.000 0.000 4.058 4.111
qs_ot_p2m_diag 48 11.0 0.055 0.064 4.073 4.094
dbcsr_complete_redistribute 325 12.2 0.425 0.493 2.701 3.872
multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.850 3.860
pw_transfer 1331 11.6 0.065 0.075 3.635 3.670
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.528 3.567
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.499 3.548
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.504 3.505
grid_integrate_task_list 110 12.3 3.297 3.425 3.297 3.425
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.353 3.410
copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.141 3.302
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.250 3.251
fft_wrap_pw1pw2_140 451 13.1 0.608 0.630 3.027 3.069
density_rs2pw 110 9.6 0.004 0.004 2.928 3.059
calculate_dm_sparse 110 9.5 0.001 0.001 3.012 3.053
make_images_data 4110 15.4 0.048 0.053 2.725 3.042
hybrid_alltoall_any 4261 16.3 0.123 0.460 2.284 3.024
wfi_extrapolate 11 7.9 0.001 0.001 3.000 3.001
acc_transpose_blocks 24660 15.4 0.114 0.117 2.813 2.989
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.955 2.968
cp_fm_diag_elpa_base 48 14.0 2.808 2.872 2.953 2.966
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.872 2.921
calculate_first_density_matrix 1 7.0 0.000 0.003 2.879 2.882
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.767 2.881
mp_alltoall_i22 605 13.7 1.684 2.857 1.684 2.857
cp_fm_cholesky_invert 11 10.9 2.694 2.702 2.694 2.702
multiply_cannon_sync_h2d 24660 15.4 2.381 2.517 2.381 2.517
grid_collocate_task_list 110 9.6 2.266 2.426 2.266 2.426
fft3d_ps 1111 14.6 1.086 1.113 2.411 2.426
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.279 2.280
potential_pw2rs 110 12.3 0.012 0.013 2.034 2.042
mp_alltoall_d11v 2046 13.8 1.722 1.873 1.722 1.873
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.795 1.831
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.614 1.722
cp_fm_cholesky_decompose 22 10.9 1.677 1.714 1.677 1.714
mp_sum_l 6594 12.7 1.011 1.661 1.011 1.661
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.637 1.652
mp_allgather_i34 2055 14.4 0.452 1.587 0.452 1.587
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 1.565 1.585
acc_transpose_blocks_sync 73980 16.4 1.414 1.566 1.414 1.566
multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.840 1.505
multiply_cannon_metrocomm1 24660 15.4 0.035 0.036 0.527 1.475
jit_kernel_multiply 8 15.7 0.709 1.424 0.709 1.424
mp_irecv_dv 62702 16.1 0.735 1.421 0.735 1.421
transfer_rs2pw 451 10.6 0.005 0.006 1.223 1.419
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.834000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=692.727273, yerr=6.689081
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 851.025920E+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 0.017 0.036 56.009 56.010
qs_mol_dyn_low 1 2.0 0.003 0.003 55.732 55.742
qs_forces 11 3.9 0.003 0.003 55.188 55.189
qs_energies 11 4.9 0.001 0.001 51.520 51.524
scf_env_do_scf 11 5.9 0.000 0.001 43.274 43.274
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.570 35.571
velocity_verlet 10 3.0 0.003 0.008 31.565 31.598
dbcsr_multiply_generic 2055 12.4 0.105 0.109 23.533 23.670
qs_scf_new_mos 99 7.5 0.001 0.001 21.016 21.059
qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.016 21.059
ot_scf_mini 99 9.5 0.002 0.002 19.760 19.778
multiply_cannon 2055 13.4 0.237 0.245 17.827 19.098
multiply_cannon_loop 2055 14.4 0.606 0.628 16.524 16.771
rebuild_ks_matrix 110 8.3 0.000 0.000 11.676 11.688
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.675 11.687
ot_mini 99 10.5 0.001 0.001 10.948 10.959
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.374 10.382
multiply_cannon_multrec 8220 15.4 3.173 4.487 7.585 8.515
init_scf_loop 11 6.9 0.001 0.001 7.652 7.653
mp_waitall_1 103326 16.6 5.806 7.390 5.806 7.390
qs_ot_get_derivative 99 11.5 0.001 0.001 7.268 7.284
sum_up_and_integrate 110 10.3 0.080 0.082 6.274 6.289
integrate_v_rspace 110 11.3 0.003 0.004 6.194 6.208
prepare_preconditioner 11 7.9 0.000 0.000 5.999 6.002
make_preconditioner 11 8.9 0.000 0.000 5.999 6.002
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.952 5.968
calculate_rho_elec 110 8.6 0.114 0.114 5.951 5.967
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.573 5.651
dbcsr_mm_accdrv_process 17442 15.9 3.117 4.179 4.272 5.225
init_scf_run 11 5.9 0.000 0.001 5.098 5.098
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.098 5.098
qs_ot_get_p 110 10.4 0.001 0.001 4.831 4.859
make_m2s 4110 13.4 0.038 0.040 4.320 4.607
make_images 4110 14.4 0.654 0.716 4.191 4.476
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.941 4.331
pw_transfer 1331 11.6 0.066 0.072 3.861 3.886
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.784 3.878
apply_single 110 13.6 0.000 0.000 3.783 3.878
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.753 3.783
ot_diis_step 99 11.5 0.012 0.012 3.658 3.658
grid_integrate_task_list 110 12.3 3.391 3.481 3.391 3.481
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.420 3.424
fft_wrap_pw1pw2_140 451 13.1 0.773 0.787 3.239 3.280
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.076 3.077
density_rs2pw 110 9.6 0.004 0.004 2.940 3.024
cp_fm_cholesky_invert 11 10.9 2.870 2.874 2.870 2.874
hybrid_alltoall_any 4261 16.3 0.201 0.852 2.303 2.848
make_images_data 4110 15.4 0.040 0.046 2.311 2.727
wfi_extrapolate 11 7.9 0.001 0.001 2.695 2.695
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.683 2.684
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.551 2.552
calculate_dm_sparse 110 9.5 0.001 0.001 2.485 2.524
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.503 2.510
cp_fm_diag_elpa_base 48 14.0 2.446 2.469 2.501 2.508
grid_collocate_task_list 110 9.6 2.369 2.494 2.369 2.494
multiply_cannon_sync_h2d 8220 15.4 2.379 2.474 2.379 2.474
fft3d_ps 1111 14.6 1.136 1.182 2.422 2.437
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.297 2.379
calculate_first_density_matrix 1 7.0 0.000 0.000 2.302 2.304
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.191 2.204
potential_pw2rs 110 12.3 0.015 0.015 1.998 2.003
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.786 1.997
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.947 1.956
mp_alltoall_d11v 2046 13.8 1.710 1.798 1.710 1.798
acc_transpose_blocks 8220 15.4 0.039 0.040 1.621 1.756
cp_fm_cholesky_decompose 22 10.9 1.685 1.701 1.685 1.701
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.631 1.635
qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.512 1.631
mp_allgather_i34 2055 14.4 0.452 1.575 0.452 1.575
dbcsr_complete_redistribute 325 12.2 0.562 0.580 1.443 1.539
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.432 1.445
jit_kernel_multiply 8 15.6 0.837 1.428 0.837 1.428
qs_create_task_list 11 7.9 0.000 0.001 1.231 1.333
generate_qs_task_list 11 8.9 0.389 0.452 1.231 1.333
transfer_rs2pw 451 10.6 0.005 0.005 1.141 1.239
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.193 1.214
mp_waitany 9240 13.8 1.053 1.144 1.053 1.144
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.010000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=805.181818, yerr=11.519297
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 1.426985E+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 0.029 0.043 86.661 86.662
qs_mol_dyn_low 1 2.0 0.003 0.003 86.330 86.342
qs_forces 11 3.9 0.003 0.003 86.246 86.247
qs_energies 11 4.9 0.001 0.001 82.106 82.107
scf_env_do_scf 11 5.9 0.001 0.001 72.128 72.128
velocity_verlet 10 3.0 0.002 0.002 55.546 55.554
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.810 43.812
dbcsr_multiply_generic 2055 12.4 0.120 0.125 29.284 29.381
init_scf_loop 11 6.9 0.001 0.001 28.247 28.249
qs_scf_new_mos 99 7.5 0.001 0.001 26.586 26.620
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.585 26.619
prepare_preconditioner 11 7.9 0.000 0.000 26.243 26.250
make_preconditioner 11 8.9 0.000 0.000 26.243 26.250
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.276 25.713
ot_scf_mini 99 9.5 0.002 0.002 24.787 24.811
multiply_cannon 2055 13.4 0.335 0.363 22.311 23.064
multiply_cannon_loop 2055 14.4 0.808 0.817 20.529 20.802
cp_fm_upper_to_full 70 14.2 12.746 18.424 12.746 18.424
ot_mini 99 10.5 0.001 0.001 13.976 14.003
rebuild_ks_matrix 110 8.3 0.000 0.001 13.628 13.661
qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.627 13.660
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.363 12.393
dbcsr_complete_redistribute 325 12.2 1.022 1.048 7.516 10.848
multiply_cannon_multrec 8220 15.4 4.070 4.226 9.748 9.879
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.511 9.840
qs_ot_get_derivative 99 11.5 0.001 0.001 9.417 9.444
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.951 9.247
mp_alltoall_i22 605 13.7 5.569 8.923 5.569 8.923
mp_waitall_1 84994 16.7 7.347 8.148 7.347 8.148
qs_rho_update_rho_low 110 7.6 0.001 0.001 7.025 7.060
calculate_rho_elec 110 8.6 0.225 0.225 7.024 7.059
sum_up_and_integrate 110 10.3 0.150 0.151 6.804 6.820
integrate_v_rspace 110 11.3 0.004 0.004 6.654 6.671
make_m2s 4110 13.4 0.044 0.044 5.296 5.793
dbcsr_mm_accdrv_process 11614 15.7 3.839 4.100 5.531 5.737
init_scf_run 11 5.9 0.000 0.001 5.681 5.681
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.681 5.681
make_images 4110 14.4 0.895 0.949 5.108 5.604
qs_ot_get_p 110 10.4 0.001 0.001 5.542 5.577
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.717 5.182
apply_single 110 13.6 0.000 0.000 4.717 5.181
cp_fm_cholesky_invert 11 10.9 5.077 5.081 5.077 5.081
multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.762 5.073
pw_transfer 1331 11.6 0.075 0.075 4.880 4.888
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.763 4.772
ot_diis_step 99 11.5 0.015 0.015 4.543 4.543
fft_wrap_pw1pw2_140 451 13.1 1.280 1.286 4.165 4.177
qs_ot_p2m_diag 48 11.0 0.151 0.156 4.011 4.019
grid_integrate_task_list 110 12.3 3.675 3.751 3.675 3.751
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.690 3.690
density_rs2pw 110 9.6 0.004 0.004 3.488 3.506
hybrid_alltoall_any 4261 16.3 0.262 0.562 2.774 3.503
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.498 3.498
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.978 3.428
make_images_data 4110 15.4 0.045 0.048 2.760 3.371
wfi_extrapolate 11 7.9 0.001 0.001 3.300 3.300
calculate_dm_sparse 110 9.5 0.001 0.001 3.176 3.200
multiply_cannon_sync_h2d 8220 15.4 3.154 3.172 3.154 3.172
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.917 2.917
cp_fm_diag_elpa_base 48 14.0 2.382 2.580 2.916 2.916
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.881 2.883
fft3d_ps 1111 14.6 1.299 1.310 2.814 2.827
grid_collocate_task_list 110 9.6 2.666 2.679 2.666 2.679
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.623 2.640
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.374 2.389
calculate_first_density_matrix 1 7.0 0.000 0.000 2.268 2.270
qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.206 2.263
potential_pw2rs 110 12.3 0.021 0.021 2.211 2.215
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.104 2.200
mp_alltoall_d11v 2046 13.8 2.019 2.095 2.019 2.095
cp_fm_cholesky_decompose 22 10.9 1.953 1.977 1.953 1.977
qs_create_task_list 11 7.9 0.010 0.011 1.904 1.947
generate_qs_task_list 11 8.9 0.749 0.798 1.894 1.937
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.862 1.865
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.721 1.758
jit_kernel_multiply 10 15.2 1.494 1.740 1.494 1.740
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.662000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1279.909091, yerr=66.267302
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 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 630.571008E+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 3175954870160
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 57905.
MP_Allreduce 11059 797.
MP_Sync 87
MP_Alltoall 2226 1595625.
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 0.046 0.075 208.924 208.926
qs_mol_dyn_low 1 2.0 0.003 0.003 208.389 208.402
qs_forces 11 3.9 0.005 0.005 208.304 208.305
qs_energies 11 4.9 0.001 0.002 202.690 202.707
scf_env_do_scf 11 5.9 0.001 0.001 185.623 185.627
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.910 164.912
dbcsr_multiply_generic 2507 12.6 0.180 0.184 126.322 127.263
qs_scf_new_mos 117 7.6 0.001 0.001 125.384 125.665
qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.383 125.664
velocity_verlet 10 3.0 0.001 0.002 124.717 124.718
ot_scf_mini 117 9.6 0.003 0.003 118.747 118.989
multiply_cannon 2507 13.6 0.239 0.247 102.201 104.163
multiply_cannon_loop 2507 14.6 2.414 2.464 100.022 101.917
ot_mini 117 10.6 0.001 0.001 66.301 66.549
multiply_cannon_multrec 60168 15.6 31.951 34.106 42.068 43.929
qs_ot_get_derivative 117 11.6 0.001 0.001 41.349 41.595
rebuild_ks_matrix 128 8.3 0.001 0.001 33.683 33.993
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 33.683 33.992
mp_waitall_1 267128 16.5 28.917 31.737 28.917 31.737
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.256 30.537
qs_ot_get_p 128 10.4 0.001 0.001 30.161 30.366
multiply_cannon_sync_h2d 60168 15.6 26.438 28.341 26.438 28.341
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.422 25.534
apply_single 128 13.6 0.001 0.001 24.422 25.534
ot_diis_step 117 11.6 0.008 0.008 24.723 24.724
qs_ot_p2m_diag 83 11.4 0.079 0.091 23.548 23.606
cp_dbcsr_syevd 83 12.4 0.005 0.005 20.682 20.683
init_scf_loop 11 6.9 0.000 0.001 20.637 20.639
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.825 20.023
multiply_cannon_metrocomm3 60168 15.6 0.120 0.126 16.235 18.261
cp_fm_diag_elpa 83 13.4 0.000 0.000 17.670 17.702
cp_fm_diag_elpa_base 83 14.4 17.602 17.642 17.666 17.700
prepare_preconditioner 11 7.9 0.000 0.000 16.018 16.061
make_preconditioner 11 8.9 0.000 0.000 16.018 16.061
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.260 15.428
make_m2s 5014 13.6 0.105 0.115 13.864 14.249
make_images 5014 14.6 0.397 0.417 13.681 14.078
sum_up_and_integrate 128 10.3 0.089 0.107 14.057 14.076
integrate_v_rspace 128 11.3 0.004 0.005 13.967 13.991
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.220 13.343
calculate_rho_elec 128 8.7 0.045 0.064 13.220 13.342
init_scf_run 11 5.9 0.000 0.001 12.918 12.919
scf_env_initial_rho_setup 11 6.9 0.001 0.003 12.918 12.918
dbcsr_mm_accdrv_process 124484 16.2 4.683 4.787 9.684 10.272
mp_sum_l 7950 12.9 9.022 10.035 9.022 10.035
cp_fm_cholesky_invert 11 10.9 9.184 9.192 9.184 9.192
wfi_extrapolate 11 7.9 0.001 0.001 9.172 9.172
calculate_dm_sparse 128 9.5 0.001 0.001 8.958 9.058
multiply_cannon_metrocomm1 60168 15.6 0.096 0.101 6.153 8.702
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.095 8.219
qs_ot_get_orbitals 117 10.6 0.001 0.001 8.126 8.214
pw_transfer 1547 11.6 0.075 0.087 7.681 7.872
make_images_data 5014 15.6 0.068 0.073 6.807 7.698
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.478 7.666
grid_integrate_task_list 128 12.3 7.047 7.509 7.047 7.509
density_rs2pw 128 9.7 0.006 0.007 6.873 7.392
hybrid_alltoall_any 5200 16.5 0.297 2.279 5.952 7.141
fft_wrap_pw1pw2_140 523 13.2 1.133 1.180 6.526 6.703
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.687 6.698
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.790 5.869
fft3d_ps 1291 14.7 2.192 2.836 5.477 5.815
mp_alltoall_d11v 2415 14.1 4.292 5.560 4.292 5.560
grid_collocate_task_list 128 9.7 4.847 5.272 4.847 5.272
cp_fm_cholesky_decompose 22 10.9 4.663 4.677 4.663 4.677
potential_pw2rs 128 12.3 0.009 0.010 4.541 4.565
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.926000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.909091, yerr=6.316710
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 845.172736E+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 5056073.
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 0.017 0.033 194.234 194.236
qs_mol_dyn_low 1 2.0 0.003 0.003 193.839 193.854
qs_forces 11 3.9 0.004 0.005 193.424 193.425
qs_energies 11 4.9 0.002 0.007 186.636 186.649
scf_env_do_scf 11 5.9 0.001 0.001 169.552 169.562
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 136.067 136.069
velocity_verlet 10 3.0 0.001 0.002 122.236 122.245
dbcsr_multiply_generic 2527 12.6 0.190 0.196 98.786 100.000
qs_scf_new_mos 118 7.6 0.001 0.001 96.841 97.384
qs_scf_loop_do_ot 118 8.6 0.001 0.001 96.840 97.383
ot_scf_mini 118 9.6 0.004 0.005 91.970 92.594
multiply_cannon 2527 13.6 0.505 0.559 78.159 82.927
multiply_cannon_loop 2527 14.6 1.594 1.673 75.079 77.896
ot_mini 118 10.6 0.001 0.001 50.819 51.364
mp_waitall_1 216438 16.6 24.963 38.931 24.963 38.931
multiply_cannon_multrec 30324 15.6 21.181 26.099 31.976 37.644
init_scf_loop 11 6.9 0.001 0.006 33.395 33.398
rebuild_ks_matrix 129 8.3 0.001 0.001 32.751 33.349
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 32.751 33.348
qs_ks_update_qs_env 129 7.6 0.001 0.001 29.487 30.037
multiply_cannon_metrocomm3 30324 15.6 0.097 0.103 16.084 29.315
qs_ot_get_derivative 118 11.6 0.001 0.002 28.545 29.157
prepare_preconditioner 11 7.9 0.000 0.001 29.014 29.075
make_preconditioner 11 8.9 0.000 0.002 29.013 29.075
make_full_inverse_cholesky 11 9.9 0.000 0.000 27.673 28.223
qs_ot_get_p 129 10.4 0.001 0.002 23.053 23.593
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.338 23.496
apply_single 129 13.6 0.001 0.001 22.338 23.496
ot_diis_step 118 11.6 0.015 0.015 22.094 22.096
multiply_cannon_sync_h2d 30324 15.6 18.167 20.323 18.167 20.323
qs_ot_p2m_diag 83 11.4 0.189 0.217 18.033 18.075
cp_fm_cholesky_invert 11 10.9 16.894 16.906 16.894 16.906
cp_dbcsr_syevd 83 12.4 0.006 0.006 16.802 16.803
make_m2s 5054 13.6 0.091 0.097 14.549 15.875
make_images 5054 14.6 1.198 1.394 14.338 15.663
sum_up_and_integrate 129 10.3 0.117 0.133 14.345 14.374
integrate_v_rspace 129 11.3 0.004 0.004 14.228 14.264
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.664 13.695
calculate_rho_elec 129 8.7 0.088 0.104 13.663 13.695
cp_fm_diag_elpa 83 13.4 0.000 0.000 13.555 13.592
cp_fm_diag_elpa_base 83 14.4 13.298 13.396 13.549 13.580
init_scf_run 11 5.9 0.000 0.001 12.246 12.247
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.245 12.247
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.292 11.736
dbcsr_mm_accdrv_process 62734 16.2 5.409 6.141 10.247 11.108
multiply_cannon_metrocomm4 27797 15.6 0.106 0.121 3.869 10.857
mp_irecv_dv 70031 16.3 3.664 10.453 3.664 10.453
make_images_data 5054 15.6 0.068 0.076 8.611 10.215
hybrid_alltoall_any 5240 16.5 0.354 1.551 7.270 9.636
pw_transfer 1559 11.6 0.085 0.097 8.792 8.848
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.567 8.625
wfi_extrapolate 11 7.9 0.001 0.001 8.418 8.418
density_rs2pw 129 9.7 0.006 0.007 7.293 7.750
grid_integrate_task_list 129 12.3 7.242 7.630 7.242 7.630
fft_wrap_pw1pw2_140 527 13.2 1.234 1.270 7.525 7.601
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.411 7.183
cp_fm_cholesky_decompose 22 10.9 7.017 7.100 7.017 7.100
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.768 6.777
calculate_dm_sparse 129 9.5 0.001 0.001 6.543 6.694
fft3d_ps 1301 14.7 2.857 3.018 6.094 6.131
mp_sum_l 8010 12.9 4.266 6.100 4.266 6.100
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.851 5.995
qs_ot_get_orbitals 118 10.6 0.001 0.001 5.461 5.551
grid_collocate_task_list 129 9.7 5.043 5.389 5.043 5.389
mp_alltoall_d11v 2423 14.1 4.294 5.060 4.294 5.060
mp_allgather_i34 2527 14.6 1.594 4.760 1.594 4.760
potential_pw2rs 129 12.3 0.015 0.017 4.696 4.716
dbcsr_complete_redistribute 395 12.7 0.781 0.901 3.424 4.277
mp_sum_d 4499 12.1 2.701 4.025 2.701 4.025
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=194.236000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.545455, yerr=6.035706
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 2.928533E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 3984192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1695.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 948.224000E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1042912
MPI messages size (bytes):
total size 2.716210E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.604448E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 281856 36943429632
131072 < size <= 4194304 660064 996105256960
4194304 < size <= 16777216 65632 931530938576
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58351.
MP_Allreduce 11057 1000.
MP_Sync 87
MP_Alltoall 1712 9388896.
MP_SendRecv 7936 75008.
MP_ISendRecv 7936 75008.
MP_Wait 21820
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.038 0.074 177.084 177.087
qs_mol_dyn_low 1 2.0 0.003 0.003 176.295 176.569
qs_forces 11 3.9 0.006 0.013 176.117 176.121
qs_energies 11 4.9 0.004 0.013 169.574 169.584
scf_env_do_scf 11 5.9 0.001 0.002 153.970 153.972
scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 118.919 118.920
velocity_verlet 10 3.0 0.001 0.002 112.914 112.919
dbcsr_multiply_generic 2507 12.6 0.179 0.184 81.952 83.122
qs_scf_new_mos 117 7.6 0.001 0.001 81.757 82.227
qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.756 82.226
ot_scf_mini 117 9.6 0.004 0.005 77.528 78.039
multiply_cannon 2507 13.6 0.504 0.531 61.970 66.303
multiply_cannon_loop 2507 14.6 1.132 1.203 59.209 62.080
ot_mini 117 10.6 0.001 0.001 42.740 43.249
mp_waitall_1 170520 16.6 25.087 35.177 25.087 35.177
init_scf_loop 11 6.9 0.006 0.023 34.952 34.954
prepare_preconditioner 11 7.9 0.000 0.000 30.927 30.981
make_preconditioner 11 8.9 0.000 0.001 30.927 30.981
rebuild_ks_matrix 128 8.3 0.001 0.001 30.265 30.786
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.020 30.265 30.786
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.620 29.965
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.287 27.772
multiply_cannon_multrec 20056 15.6 12.989 16.804 22.311 26.133
multiply_cannon_metrocomm3 20056 15.6 0.062 0.066 15.596 25.138
qs_ot_get_derivative 117 11.6 0.001 0.002 22.995 23.504
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.739 20.766
apply_single 128 13.6 0.001 0.001 19.738 20.765
qs_ot_get_p 128 10.4 0.001 0.001 20.115 20.608
ot_diis_step 117 11.6 0.018 0.018 19.633 19.634
qs_ot_p2m_diag 83 11.4 0.266 0.274 15.817 15.826
make_m2s 5014 13.6 0.080 0.085 14.926 15.723
multiply_cannon_sync_h2d 20056 15.6 13.459 15.566 13.459 15.566
make_images 5014 14.6 1.158 1.252 14.694 15.489
cp_dbcsr_syevd 83 12.4 0.005 0.006 14.736 14.737
cp_fm_cholesky_invert 11 10.9 14.595 14.604 14.595 14.604
sum_up_and_integrate 128 10.3 0.132 0.146 14.097 14.120
integrate_v_rspace 128 11.3 0.004 0.004 13.965 13.989
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.605 13.633
calculate_rho_elec 128 8.7 0.130 0.145 13.605 13.632
cp_fm_diag_elpa 83 13.4 0.000 0.001 11.443 11.464
cp_fm_diag_elpa_base 83 14.4 11.034 11.185 11.440 11.460
init_scf_run 11 5.9 0.000 0.001 10.543 10.544
scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.543 10.544
make_images_data 5014 15.6 0.063 0.072 8.944 10.180
hybrid_alltoall_any 5200 16.5 0.451 2.043 7.623 9.679
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.105 9.473
multiply_cannon_metrocomm4 17549 15.6 0.067 0.078 3.533 9.454
mp_irecv_dv 50230 16.2 3.405 9.204 3.405 9.204
dbcsr_mm_accdrv_process 41502 16.2 5.593 5.910 8.786 8.926
pw_transfer 1547 11.6 0.085 0.104 8.743 8.843
fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.519 8.623
grid_integrate_task_list 128 12.3 7.314 7.791 7.314 7.791
fft_wrap_pw1pw2_140 523 13.2 1.313 1.351 7.539 7.653
wfi_extrapolate 11 7.9 0.001 0.001 7.477 7.478
cp_fm_cholesky_decompose 22 10.9 7.340 7.371 7.340 7.371
density_rs2pw 128 9.7 0.006 0.006 6.998 7.369
cp_fm_upper_to_full 105 14.8 5.612 7.044 5.612 7.044
dbcsr_complete_redistribute 395 12.7 1.169 1.198 4.591 6.295
fft3d_ps 1291 14.7 2.754 2.979 5.884 5.954
calculate_dm_sparse 128 9.5 0.001 0.001 5.827 5.894
grid_collocate_task_list 128 9.7 5.155 5.542 5.155 5.542
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.462 5.466
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.706 5.355
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.395 5.094
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.551 4.704
mp_alltoall_d11v 2415 14.1 4.334 4.695 4.334 4.695
mp_sum_l 7950 12.9 3.241 4.563 3.241 4.563
mp_allgather_i34 2507 14.6 1.260 4.562 1.260 4.562
potential_pw2rs 128 12.3 0.020 0.022 4.456 4.473
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.013 4.040
transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.287 3.939
qs_energies_init_hamiltonians 11 5.9 0.001 0.004 3.765 3.767
mp_alltoall_i22 716 14.1 1.883 3.695 1.883 3.695
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.087000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=902.363636, yerr=8.336914
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/18/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 4.353791E+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 5977344 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.151242E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770320E+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 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379475120
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57949.
MP_Allreduce 11127 1081.
MP_Sync 87
MP_Alltoall 1712 12503107.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.052 190.256 190.256
qs_mol_dyn_low 1 2.0 0.003 0.004 189.647 189.660
qs_forces 11 3.9 0.004 0.005 188.467 188.475
qs_energies 11 4.9 0.003 0.007 181.334 181.345
scf_env_do_scf 11 5.9 0.001 0.002 163.207 163.219
velocity_verlet 10 3.0 0.014 0.028 125.986 126.033
scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 116.999 117.000
dbcsr_multiply_generic 2507 12.6 0.187 0.198 81.926 82.740
qs_scf_new_mos 117 7.6 0.001 0.001 80.430 80.763
qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.429 80.762
ot_scf_mini 117 9.6 0.003 0.004 75.869 76.227
multiply_cannon 2507 13.6 0.552 0.591 57.134 60.537
multiply_cannon_loop 2507 14.6 1.847 1.941 53.305 55.114
init_scf_loop 11 6.9 0.001 0.002 46.086 46.087
ot_mini 117 10.6 0.001 0.001 43.099 43.455
prepare_preconditioner 11 7.9 0.000 0.000 41.992 42.038
make_preconditioner 11 8.9 0.000 0.002 41.992 42.038
make_full_inverse_cholesky 11 9.9 0.011 0.021 35.607 40.660
multiply_cannon_multrec 30084 15.6 13.537 19.242 27.409 32.699
rebuild_ks_matrix 128 8.3 0.001 0.001 29.374 29.694
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 29.373 29.694
mp_waitall_1 147882 16.7 17.403 26.817 17.403 26.817
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.482 26.761
qs_ot_get_derivative 117 11.6 0.002 0.002 23.250 23.612
make_m2s 5014 13.6 0.097 0.102 20.430 21.752
make_images 5014 14.6 1.964 2.323 20.121 21.441
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.283 19.935
apply_single 128 13.6 0.001 0.001 19.283 19.934
ot_diis_step 117 11.6 0.018 0.018 19.735 19.737
qs_ot_get_p 128 10.4 0.001 0.001 18.852 19.255
cp_fm_upper_to_full 105 14.8 11.392 16.825 11.392 16.825
cp_fm_cholesky_invert 11 10.9 16.074 16.083 16.074 16.083
multiply_cannon_metrocomm3 30084 15.6 0.049 0.053 6.555 15.534
qs_ot_p2m_diag 83 11.4 0.343 0.390 14.711 14.762
sum_up_and_integrate 128 10.3 0.140 0.153 14.087 14.116
dbcsr_mm_accdrv_process 62264 16.2 8.445 9.330 13.439 13.992
integrate_v_rspace 128 11.3 0.004 0.004 13.947 13.980
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.692 13.733
calculate_rho_elec 128 8.7 0.173 0.188 13.691 13.733
cp_dbcsr_syevd 83 12.4 0.005 0.006 13.301 13.302
make_images_data 5014 15.6 0.076 0.153 10.956 13.059
dbcsr_complete_redistribute 395 12.7 1.499 1.633 8.982 12.844
hybrid_alltoall_any 5200 16.5 0.520 2.080 9.829 12.285
init_scf_run 11 5.9 0.000 0.001 11.959 11.960
scf_env_initial_rho_setup 11 6.9 0.002 0.003 11.958 11.960
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.608 11.396
multiply_cannon_sync_h2d 30084 15.6 10.487 11.280 10.487 11.280
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.237 10.250
cp_fm_diag_elpa_base 83 14.4 9.278 9.589 10.231 10.242
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.771 10.034
transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.363 10.024
mp_alltoall_i22 716 14.1 5.659 9.393 5.659 9.393
pw_transfer 1547 11.6 0.086 0.102 8.920 9.002
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.694 8.785
fft_wrap_pw1pw2_140 523 13.2 1.453 1.490 7.749 7.841
grid_integrate_task_list 128 12.3 7.559 7.835 7.559 7.835
wfi_extrapolate 11 7.9 0.001 0.001 7.652 7.652
cp_fm_cholesky_decompose 22 10.9 7.392 7.504 7.392 7.504
multiply_cannon_metrocomm4 25070 15.6 0.085 0.098 2.817 7.197
density_rs2pw 128 9.7 0.006 0.006 6.717 7.108
mp_irecv_dv 76098 16.2 2.661 6.914 2.661 6.914
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.531 6.611
calculate_dm_sparse 128 9.5 0.001 0.001 6.387 6.480
fft3d_ps 1291 14.7 2.847 2.943 5.860 5.947
grid_collocate_task_list 128 9.7 5.277 5.703 5.277 5.703
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 5.453 5.566
mp_alltoall_d11v 2415 14.1 4.782 5.315 4.782 5.315
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.628 4.628
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.465 4.571
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.252 4.294
potential_pw2rs 128 12.3 0.023 0.024 4.269 4.281
mp_allgather_i34 2507 14.6 1.910 4.199 1.910 4.199
calculate_first_density_matrix 1 7.0 0.000 0.002 4.087 4.090
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.256000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1088.727273, yerr=16.954972
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 5.865089E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 1960712 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3445.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.525473E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 240672
MPI messages size (bytes):
total size 1.331455E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.532238E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 113904 59718500352
4194304 < size <= 16777216 104976 550376570880
16777216 < size 20208 721350232272
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8931 51.
MP_Alltoall 9654 799394.
MP_ISend 40068 2102573.
MP_IRecv 40068 2101676.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 58203.
MP_Allreduce 11082 1166.
MP_Sync 87
MP_Alltoall 1712 18838222.
MP_SendRecv 3840 122880.
MP_ISendRecv 3840 122880.
MP_Wait 16122
MP_ISend 10680 423556.
MP_IRecv 10680 423556.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.038 170.358 170.360
qs_mol_dyn_low 1 2.0 0.003 0.003 169.925 169.939
qs_forces 11 3.9 0.004 0.005 169.812 169.815
qs_energies 11 4.9 0.002 0.002 162.404 162.411
scf_env_do_scf 11 5.9 0.001 0.001 145.039 145.050
velocity_verlet 10 3.0 0.005 0.005 111.843 111.848
scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 109.394 109.395
qs_scf_new_mos 117 7.6 0.001 0.001 72.556 72.714
qs_scf_loop_do_ot 117 8.6 0.001 0.001 72.555 72.713
dbcsr_multiply_generic 2507 12.6 0.181 0.192 72.139 72.436
ot_scf_mini 117 9.6 0.003 0.004 68.088 68.196
multiply_cannon 2507 13.6 0.561 0.593 53.367 56.985
multiply_cannon_loop 2507 14.6 0.811 0.846 50.361 51.037
ot_mini 117 10.6 0.001 0.001 37.452 37.555
init_scf_loop 11 6.9 0.001 0.001 35.493 35.494
prepare_preconditioner 11 7.9 0.000 0.000 31.599 31.628
make_preconditioner 11 8.9 0.000 0.000 31.599 31.628
mp_waitall_1 125778 16.7 24.661 30.883 24.661 30.883
make_full_inverse_cholesky 11 9.9 0.013 0.027 29.473 29.751
rebuild_ks_matrix 128 8.3 0.001 0.001 29.171 29.298
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.170 29.298
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.601 26.726
multiply_cannon_multrec 10028 15.6 10.405 14.517 18.015 20.932
qs_ot_get_derivative 117 11.6 0.001 0.002 20.534 20.641
multiply_cannon_metrocomm3 10028 15.6 0.026 0.027 12.418 19.613
qs_ot_get_p 128 10.4 0.001 0.001 17.887 17.979
cp_fm_cholesky_invert 11 10.9 17.939 17.946 17.939 17.946
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 16.933 17.155
apply_single 128 13.6 0.001 0.001 16.933 17.155
ot_diis_step 117 11.6 0.020 0.020 16.848 16.848
make_m2s 5014 13.6 0.066 0.072 14.870 15.738
make_images 5014 14.6 2.184 2.618 14.565 15.437
sum_up_and_integrate 128 10.3 0.182 0.194 14.220 14.273
qs_ot_p2m_diag 83 11.4 0.496 0.502 14.130 14.149
integrate_v_rspace 128 11.3 0.004 0.004 14.038 14.101
qs_rho_update_rho_low 128 7.7 0.001 0.001 14.011 14.049
calculate_rho_elec 128 8.7 0.256 0.267 14.011 14.048
cp_dbcsr_syevd 83 12.4 0.005 0.006 12.934 12.935
multiply_cannon_sync_h2d 10028 15.6 10.893 11.122 10.893 11.122
init_scf_run 11 5.9 0.000 0.001 10.486 10.487
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.486 10.487
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.013 10.023
cp_fm_diag_elpa_base 83 14.4 9.775 9.851 10.009 10.019
make_images_data 5014 15.6 0.056 0.064 8.562 9.903
hybrid_alltoall_any 5200 16.5 0.844 3.785 8.391 9.845
pw_transfer 1547 11.6 0.085 0.093 9.317 9.342
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.096 9.128
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.071 8.154
fft_wrap_pw1pw2_140 523 13.2 1.817 1.854 8.041 8.079
cp_fm_cholesky_decompose 22 10.9 7.967 8.075 7.967 8.075
grid_integrate_task_list 128 12.3 7.764 7.987 7.764 7.987
dbcsr_mm_accdrv_process 20762 16.1 3.148 4.420 7.258 7.932
multiply_cannon_metrocomm1 10028 15.6 0.030 0.030 4.429 7.524
wfi_extrapolate 11 7.9 0.001 0.001 7.362 7.362
density_rs2pw 128 9.7 0.005 0.006 6.742 7.023
calculate_dm_sparse 128 9.5 0.001 0.001 6.160 6.220
fft3d_ps 1291 14.7 2.762 2.830 5.807 5.857
grid_collocate_task_list 128 9.7 5.569 5.784 5.569 5.784
dbcsr_complete_redistribute 395 12.7 2.115 2.160 5.291 5.680
qs_energies_init_hamiltonians 11 5.9 0.010 0.015 5.319 5.320
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.252 5.261
mp_alltoall_d11v 2415 14.1 4.625 4.886 4.625 4.886
mp_allgather_i34 2507 14.6 1.188 4.615 1.188 4.615
potential_pw2rs 128 12.3 0.026 0.026 4.251 4.264
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.150 4.202
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.586 3.866
multiply_cannon_metrocomm4 7521 15.6 0.027 0.029 1.732 3.749
copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.408 3.739
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.644 3.727
mp_irecv_dv 28860 15.9 1.692 3.672 1.692 3.672
qs_ot_get_orbitals 117 10.6 0.001 0.001 3.595 3.627
copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.482 3.556
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.475 3.481
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.360000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1438.818182, yerr=21.565200
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796573E+12 0.0% 0.0% 100.0%
flops max/rank 11.606413E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499744 0.0% 0.0% 100.0%
number of processed stacks 1947808 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.6
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 3.080552E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 99400
MPI messages size (bytes):
total size 1.127422E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.342275E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 44768 34745614336
4194304 < size <= 16777216 43984 376564613120
16777216 < size 10032 716108580288
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4003 59121.
MP_Allreduce 11085 1504.
MP_Sync 86
MP_Alltoall 1700 36954383.
MP_SendRecv 1778 218624.
MP_ISendRecv 1778 218624.
MP_Wait 9728
MP_ISend 6360 1080477.
MP_IRecv 6360 1080477.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.027 0.045 289.849 289.851
qs_mol_dyn_low 1 2.0 0.003 0.003 289.283 289.329
qs_forces 11 3.9 0.005 0.005 289.184 289.187
qs_energies 11 4.9 0.002 0.003 280.386 280.398
scf_env_do_scf 11 5.9 0.001 0.001 257.532 257.542
velocity_verlet 10 3.0 0.005 0.006 209.377 209.385
scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 133.061 133.063
init_scf_loop 11 6.9 0.023 0.053 124.197 124.200
prepare_preconditioner 11 7.9 0.000 0.000 119.336 119.376
make_preconditioner 11 8.9 0.000 0.000 119.336 119.376
make_full_inverse_cholesky 11 9.9 0.035 0.039 95.204 116.530
qs_scf_new_mos 116 7.6 0.001 0.001 89.823 89.900
qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.822 89.900
ot_scf_mini 116 9.6 0.004 0.004 84.958 84.994
dbcsr_multiply_generic 2485 12.5 0.210 0.222 81.524 81.919
cp_fm_upper_to_full 104 14.8 52.146 75.240 52.146 75.240
multiply_cannon 2485 13.5 0.680 0.729 58.922 59.987
multiply_cannon_loop 2485 14.5 1.042 1.053 54.950 56.067
ot_mini 116 10.6 0.001 0.001 44.032 44.067
dbcsr_complete_redistribute 393 12.7 4.014 4.062 30.157 43.499
copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.603 39.856
transfer_fm_to_dbcsr 11 9.9 0.030 0.031 24.089 37.127
mp_alltoall_i22 712 14.1 21.887 35.309 21.887 35.309
rebuild_ks_matrix 127 8.3 0.001 0.001 33.863 33.906
qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 33.862 33.905
cp_fm_cholesky_invert 11 10.9 33.675 33.681 33.675 33.681
mp_waitall_1 102768 16.8 27.854 32.196 27.854 32.196
qs_ks_update_qs_env 127 7.6 0.001 0.001 31.393 31.434
qs_ot_get_p 127 10.4 0.001 0.001 26.010 26.063
qs_ot_get_derivative 116 11.6 0.002 0.002 24.547 24.583
qs_ot_p2m_diag 82 11.4 0.868 0.873 21.922 21.951
multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 19.128 20.293
cp_dbcsr_syevd 82 12.4 0.006 0.006 20.133 20.135
make_m2s 4970 13.5 0.076 0.078 18.046 19.458
ot_diis_step 116 11.6 0.021 0.022 19.452 19.452
make_images 4970 14.5 3.060 3.245 17.570 18.987
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.795 18.926
apply_single 127 13.6 0.001 0.001 18.795 18.926
multiply_cannon_multrec 9940 15.5 10.233 12.012 17.969 18.056
cp_fm_diag_elpa 82 13.4 0.000 0.000 16.954 16.955
cp_fm_diag_elpa_base 82 14.4 12.634 14.218 16.948 16.949
qs_rho_update_rho_low 127 7.7 0.001 0.001 16.329 16.347
calculate_rho_elec 127 8.7 0.477 0.478 16.329 16.346
sum_up_and_integrate 127 10.3 0.318 0.320 16.199 16.285
integrate_v_rspace 127 11.3 0.004 0.005 15.880 15.966
multiply_cannon_sync_h2d 9940 15.5 14.196 14.234 14.196 14.234
init_scf_run 11 5.9 0.000 0.001 12.261 12.261
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.261 12.261
hybrid_alltoall_any 5155 16.4 1.301 3.036 10.190 12.241
make_images_data 4970 15.5 0.064 0.070 9.982 12.076
pw_transfer 1535 11.6 0.092 0.092 11.282 11.285
fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.049 11.051
fft_wrap_pw1pw2_140 519 13.2 3.027 3.060 9.845 9.849
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.662 9.690
dbcsr_mm_accdrv_process 20590 16.0 4.143 5.947 7.489 9.362
cp_fm_cholesky_decompose 22 10.9 9.136 9.231 9.136 9.231
wfi_extrapolate 11 7.9 0.001 0.001 9.027 9.027
grid_integrate_task_list 127 12.3 8.499 8.701 8.499 8.701
qs_energies_init_hamiltonians 11 5.9 0.006 0.014 8.389 8.390
density_rs2pw 127 9.7 0.005 0.006 7.432 7.483
mp_alltoall_d11v 2401 14.1 6.922 7.058 6.922 7.058
calculate_dm_sparse 127 9.5 0.001 0.001 6.734 6.810
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.538 6.596
grid_collocate_task_list 127 9.7 6.364 6.448 6.364 6.448
fft3d_ps 1281 14.7 2.828 2.834 6.328 6.361
copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.223 6.301
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.851000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2821.818182, yerr=139.561533
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 1.259442E+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
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 0.022 0.044 85.641 85.642
qs_energies 1 2.0 0.000 0.000 85.172 85.178
ls_scf 1 3.0 0.000 0.000 84.281 84.287
dbcsr_multiply_generic 111 6.7 0.014 0.015 73.397 73.586
multiply_cannon 111 7.7 0.017 0.020 56.631 57.671
multiply_cannon_loop 111 8.7 0.227 0.244 53.200 54.480
ls_scf_main 1 4.0 0.000 0.000 52.365 52.366
density_matrix_trs4 2 5.0 0.002 0.003 46.863 46.972
ls_scf_init_scf 1 4.0 0.000 0.000 28.877 28.879
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.744 27.803
mp_waitall_1 11031 10.9 22.571 25.834 22.571 25.834
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.669 25.691
multiply_cannon_multrec 2664 9.7 8.123 8.949 15.562 17.388
multiply_cannon_sync_h2d 2664 9.7 13.554 15.605 13.554 15.605
make_m2s 222 7.7 0.009 0.012 13.200 13.753
make_images 222 8.7 0.098 0.108 13.178 13.732
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.674 13.260
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.457 8.492
make_images_data 222 9.7 0.004 0.005 7.775 8.284
dbcsr_mm_accdrv_process 4760 10.4 0.585 0.701 7.056 8.002
hybrid_alltoall_any 227 10.6 0.215 1.839 6.644 7.988
dbcsr_mm_accdrv_process_sort 4760 11.4 6.272 7.145 6.272 7.145
calculate_norms 4752 9.8 5.509 6.228 5.509 6.228
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.007 5.127
mp_sum_l 887 5.1 3.029 4.260 3.029 4.260
multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.044 3.753
mp_irecv_dv 6231 10.9 2.027 3.735 2.027 3.735
make_images_sizes 222 9.7 0.000 0.000 0.680 3.412
mp_alltoall_i44 222 10.7 0.680 3.412 0.680 3.412
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.273 3.260
arnoldi_extremal 4 6.8 0.000 0.000 3.167 3.201
arnoldi_normal_ev 4 7.8 0.001 0.003 3.167 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 3.038 3.045
ls_scf_store_result 1 5.0 0.000 0.000 2.865 2.901
dbcsr_special_finalize 555 9.7 0.005 0.006 2.391 2.839
dbcsr_merge_single_wm 555 10.7 0.458 0.589 2.382 2.830
make_images_pack 222 9.7 2.208 2.633 2.210 2.635
dbcsr_sort_data 658 11.4 2.181 2.575 2.181 2.575
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.306 2.552
dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.462 2.068 2.464
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.285 2.352
buffer_matrices_ensure_size 222 8.7 1.757 2.069 1.757 2.069
compute_matrix_preconditioner 1 6.0 0.000 0.001 1.796 1.800
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.767 1.768
rebuild_ks_matrix 3 7.3 0.000 0.000 1.757 1.758
qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.007 1.757 1.758
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.642000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 2.143425E+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 0.034 0.054 89.939 89.942
qs_energies 1 2.0 0.000 0.001 89.405 89.409
ls_scf 1 3.0 0.000 0.001 88.044 88.047
dbcsr_multiply_generic 111 6.7 0.016 0.016 74.274 74.507
multiply_cannon 111 7.7 0.027 0.042 52.846 57.082
ls_scf_main 1 4.0 0.004 0.056 54.487 54.489
multiply_cannon_loop 111 8.7 0.135 0.147 50.030 53.138
density_matrix_trs4 2 5.0 0.002 0.008 48.773 49.039
ls_scf_init_scf 1 4.0 0.000 0.002 29.848 29.850
mp_waitall_1 9105 10.9 20.777 29.677 20.777 29.677
ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.644 28.748
multiply_cannon_multrec 1332 9.7 13.302 17.113 22.636 27.591
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.286 26.295
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.522 20.033
make_m2s 222 7.7 0.006 0.008 14.975 15.563
make_images 222 8.7 1.372 1.703 14.944 15.534
dbcsr_mm_accdrv_process 4041 10.4 0.348 0.540 8.932 10.476
dbcsr_mm_accdrv_process_sort 4041 11.4 8.452 9.936 8.452 9.936
make_images_data 222 9.7 0.004 0.005 8.703 9.633
hybrid_alltoall_any 227 10.6 0.541 2.556 8.076 9.447
mp_sum_l 887 5.1 4.979 7.887 4.979 7.887
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.194 7.752
mp_irecv_dv 3311 11.0 3.174 7.694 3.174 7.694
multiply_cannon_sync_h2d 1332 9.7 4.905 6.861 4.905 6.861
calculate_norms 2376 9.8 6.072 6.808 6.072 6.808
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.739 6.062
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.970 5.203
arnoldi_extremal 4 6.8 0.000 0.000 4.583 4.600
arnoldi_normal_ev 4 7.8 0.001 0.005 4.583 4.600
build_subspace 16 8.4 0.014 0.021 4.331 4.334
ls_scf_post 1 4.0 0.000 0.002 3.709 3.712
ls_scf_store_result 1 5.0 0.000 0.000 3.410 3.534
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.118 3.351
dbcsr_matrix_vector_mult_local 304 10.0 2.738 3.221 2.740 3.222
mp_allgather_i34 111 8.7 0.799 2.976 0.799 2.976
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.200 2.893
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.617 2.700
dbcsr_data_new 4174 10.1 2.115 2.398 2.115 2.398
make_images_pack 222 9.7 1.818 2.123 1.820 2.125
dbcsr_sort_data 436 11.2 1.792 2.001 1.792 2.001
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.859 1.861
rebuild_ks_matrix 3 7.3 0.000 0.000 1.846 1.848
qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.004 1.846 1.848
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.942000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 2.881233E+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 0.038 0.063 93.613 93.614
qs_energies 1 2.0 0.000 0.001 92.953 92.976
ls_scf 1 3.0 0.000 0.001 91.525 91.546
dbcsr_multiply_generic 111 6.7 0.017 0.021 76.201 76.583
ls_scf_main 1 4.0 0.000 0.005 57.006 57.009
multiply_cannon 111 7.7 0.034 0.077 52.584 56.800
multiply_cannon_loop 111 8.7 0.117 0.130 49.805 54.039
density_matrix_trs4 2 5.0 0.002 0.004 51.096 51.299
mp_waitall_1 7281 11.0 24.037 33.944 24.037 33.944
ls_scf_init_scf 1 4.0 0.000 0.001 30.846 30.849
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.564 29.686
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.211 27.228
multiply_cannon_multrec 888 9.7 12.712 15.365 21.488 24.856
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.201 23.478
make_m2s 222 7.7 0.006 0.008 16.580 17.373
make_images 222 8.7 1.590 1.857 16.542 17.331
make_images_data 222 9.7 0.004 0.005 9.740 10.779
hybrid_alltoall_any 227 10.6 0.642 2.950 9.181 10.436
dbcsr_mm_accdrv_process 3754 10.4 0.438 1.069 8.299 9.848
mp_sum_l 887 5.1 5.336 8.979 5.336 8.979
dbcsr_mm_accdrv_process_sort 3754 11.4 7.724 8.904 7.724 8.904
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.741 7.309
multiply_cannon_sync_h2d 888 9.7 6.131 7.121 6.131 7.121
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.430 7.088
mp_irecv_dv 2335 11.1 2.415 7.046 2.415 7.046
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.140 7.042
arnoldi_extremal 4 6.8 0.000 0.000 5.048 5.070
arnoldi_normal_ev 4 7.8 0.001 0.006 5.048 5.070
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.766 5.017
calculate_norms 1584 9.8 4.339 4.755 4.339 4.755
build_subspace 16 8.4 0.014 0.021 4.742 4.748
mp_allgather_i34 111 8.7 0.905 3.833 0.905 3.833
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.423 3.754
ls_scf_post 1 4.0 0.000 0.000 3.673 3.695
dbcsr_matrix_vector_mult_local 304 10.0 3.021 3.589 3.023 3.591
ls_scf_store_result 1 5.0 0.000 0.000 3.411 3.495
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.841 2.931
dbcsr_data_new 4116 9.9 2.105 2.449 2.105 2.449
dbcsr_sort_data 325 11.1 1.901 2.167 1.901 2.167
make_images_sizes 222 9.7 0.000 0.000 0.990 2.133
mp_alltoall_i44 222 10.7 0.989 2.132 0.989 2.132
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.930 1.932
dbcsr_finalize 304 7.8 0.026 0.032 1.618 1.917
rebuild_ks_matrix 3 7.3 0.000 0.000 1.911 1.913
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 1.911 1.913
make_images_pack 222 9.7 1.624 1.882 1.627 1.885
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.614000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2294.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 3.293651E+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 0.042 0.054 98.093 98.096
qs_energies 1 2.0 0.000 0.001 97.395 97.402
ls_scf 1 3.0 0.000 0.001 95.631 95.635
dbcsr_multiply_generic 111 6.7 0.018 0.021 79.432 79.672
ls_scf_main 1 4.0 0.001 0.007 59.417 59.418
multiply_cannon 111 7.7 0.056 0.131 52.250 56.503
density_matrix_trs4 2 5.0 0.002 0.005 53.323 53.445
multiply_cannon_loop 111 8.7 0.153 0.165 47.250 50.763
ls_scf_init_scf 1 4.0 0.000 0.001 32.946 32.948
ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.731 31.802
mp_waitall_1 6369 11.0 23.286 29.867 23.286 29.867
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.906 28.927
multiply_cannon_multrec 1332 9.7 14.104 17.370 22.177 24.793
make_m2s 222 7.7 0.007 0.008 21.322 22.679
make_images 222 8.7 3.152 3.630 21.271 22.630
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.606 17.400
make_images_data 222 9.7 0.004 0.004 11.872 13.395
hybrid_alltoall_any 227 10.6 0.803 3.761 11.262 12.869
dbcsr_mm_accdrv_process 3641 10.4 0.285 0.480 7.698 9.142
dbcsr_mm_accdrv_process_sort 3641 11.4 7.157 8.642 7.157 8.642
mp_sum_l 887 5.1 4.271 8.209 4.271 8.209
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.341 6.548
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.082 6.173
mp_irecv_dv 3229 10.9 2.056 6.100 2.056 6.100
multiply_cannon_sync_h2d 1332 9.7 5.458 5.960 5.458 5.960
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.640 5.335
arnoldi_extremal 4 6.8 0.000 0.000 5.204 5.223
arnoldi_normal_ev 4 7.8 0.001 0.005 5.204 5.223
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.872 5.046
build_subspace 16 8.4 0.015 0.021 4.864 4.872
calculate_norms 2376 9.8 4.184 4.540 4.184 4.540
mp_allgather_i34 111 8.7 2.119 4.303 2.119 4.303
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.577 3.867
dbcsr_matrix_vector_mult_local 304 10.0 3.193 3.680 3.195 3.682
dbcsr_sort_data 658 11.4 3.101 3.500 3.101 3.500
ls_scf_post 1 4.0 0.000 0.001 3.268 3.275
dbcsr_special_finalize 555 9.7 0.006 0.007 2.845 3.252
dbcsr_merge_single_wm 555 10.7 0.537 0.666 2.836 3.243
ls_scf_store_result 1 5.0 0.000 0.000 3.005 3.070
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.001 3.056
dbcsr_data_release 10477 10.7 1.595 2.401 1.595 2.401
dbcsr_finalize 304 7.8 0.050 0.061 1.814 2.002
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.096000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2711.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 4.759831E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 10656
MPI messages size (bytes):
total size 1.149035E+12
min size 0.000000E+00
max size 203.538048E+06
average size 107.829832E+06
MPI breakdown and total messages size (bytes):
size <= 128 2304 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 768 702038016
4194304 < size <= 16777216 0 0
16777216 < size 7584 1148332810224
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 2 12.
MP_Allreduce 705 128.
MP_Alltoall 310 12920694.
MP_ISend 1776 40180424.
MP_IRecv 1776 40465030.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265536.
MP_Allreduce 3129 15263.
MP_Sync 4
MP_Alltoall 47 46208988.
MP_SendRecv 45 115200.
MP_ISendRecv 45 115200.
MP_Wait 528
MP_ISend 420 924980.
MP_IRecv 420 924528.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.041 0.056 91.631 91.632
qs_energies 1 2.0 0.000 0.000 90.891 90.893
ls_scf 1 3.0 0.000 0.000 88.878 88.879
dbcsr_multiply_generic 111 6.7 0.017 0.019 70.488 70.682
ls_scf_main 1 4.0 0.000 0.000 56.314 56.315
multiply_cannon 111 7.7 0.075 0.167 52.192 55.817
multiply_cannon_loop 111 8.7 0.088 0.095 49.634 51.164
density_matrix_trs4 2 5.0 0.002 0.003 49.324 49.421
ls_scf_init_scf 1 4.0 0.000 0.000 29.138 29.138
mp_waitall_1 5436 11.0 24.079 28.395 24.079 28.395
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.908 27.943
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.806 25.824
multiply_cannon_multrec 444 9.7 13.686 16.100 20.818 22.958
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.249 15.149
make_m2s 222 7.7 0.005 0.005 13.580 14.496
make_images 222 8.7 2.044 2.483 13.512 14.428
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.326 14.427
hybrid_alltoall_any 227 10.6 0.803 3.847 8.101 9.726
make_images_data 222 9.7 0.003 0.004 8.324 9.605
multiply_cannon_sync_h2d 444 9.7 6.723 7.984 6.723 7.984
dbcsr_mm_accdrv_process 3003 10.4 0.362 0.399 6.829 7.966
dbcsr_mm_accdrv_process_sort 3003 11.4 6.468 7.569 6.468 7.569
arnoldi_extremal 4 6.8 0.000 0.000 5.843 5.861
arnoldi_normal_ev 4 7.8 0.002 0.005 5.843 5.861
build_subspace 16 8.4 0.015 0.019 5.445 5.453
mp_sum_l 887 5.1 2.715 4.886 2.715 4.886
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.481 4.679
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.179 4.397
dbcsr_matrix_vector_mult_local 304 10.0 3.703 4.178 3.705 4.180
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.901 3.869
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.555 3.798
mp_irecv_dv 1241 11.2 1.541 3.772 1.541 3.772
calculate_norms 792 9.8 3.621 3.723 3.621 3.723
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.531 3.623
mp_allgather_i34 111 8.7 1.135 3.603 1.135 3.603
ls_scf_post 1 4.0 0.000 0.000 3.426 3.428
make_images_sizes 222 9.7 0.000 0.000 0.875 3.335
mp_alltoall_i44 222 10.7 0.875 3.335 0.875 3.335
ls_scf_store_result 1 5.0 0.000 0.000 3.209 3.244
dbcsr_finalize 304 7.8 0.062 0.077 2.194 2.288
dbcsr_data_new 4608 9.7 1.790 2.217 1.790 2.217
dbcsr_merge_all 275 8.9 0.479 0.525 2.052 2.129
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.022 2.023
qs_energies_init_hamiltonians 1 3.0 0.005 0.026 1.997 1.997
rebuild_ks_matrix 3 7.3 0.000 0.000 1.989 1.990
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.989 1.990
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.632000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3691.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 8.840839E+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 0.098 0.109 105.534 105.538
qs_energies 1 2.0 0.000 0.000 104.082 104.095
ls_scf 1 3.0 0.000 0.000 101.149 101.161
dbcsr_multiply_generic 111 6.7 0.024 0.026 74.881 75.023
ls_scf_main 1 4.0 0.000 0.000 63.820 63.821
density_matrix_trs4 2 5.0 0.002 0.003 54.869 54.936
multiply_cannon 111 7.7 0.115 0.157 48.686 50.985
multiply_cannon_loop 111 8.7 0.098 0.100 45.700 46.078
ls_scf_init_scf 1 4.0 0.000 0.000 33.533 33.534
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.030 32.042
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.324 29.335
mp_waitall_1 4527 11.1 22.013 25.803 22.013 25.803
make_m2s 222 7.7 0.005 0.005 22.593 23.690
make_images 222 8.7 3.579 3.889 22.486 23.580
multiply_cannon_multrec 444 9.7 17.849 18.427 22.540 23.170
hybrid_alltoall_any 227 10.6 1.656 3.629 12.759 15.669
make_images_data 222 9.7 0.003 0.004 12.996 15.128
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.434 10.844
multiply_cannon_sync_h2d 444 9.7 8.793 8.831 8.793 8.831
arnoldi_extremal 4 6.8 0.000 0.000 7.412 7.424
arnoldi_normal_ev 4 7.8 0.003 0.009 7.412 7.424
build_subspace 16 8.4 0.026 0.035 6.856 6.868
dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.497 5.644
dbcsr_matrix_vector_mult_local 304 10.0 5.062 5.355 5.065 5.358
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.094 5.189
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.854 5.099
dbcsr_mm_accdrv_process 1814 10.4 0.294 0.366 4.502 4.624
dbcsr_mm_accdrv_process_sort 1814 11.4 4.162 4.291 4.162 4.291
ls_scf_post 1 4.0 0.000 0.000 3.796 3.809
make_images_sizes 222 9.7 0.000 0.000 1.460 3.619
mp_alltoall_i44 222 10.7 1.460 3.619 1.460 3.619
mp_allgather_i34 111 8.7 1.106 3.604 1.106 3.604
ls_scf_store_result 1 5.0 0.000 0.000 3.516 3.551
calculate_norms 792 9.8 3.230 3.275 3.230 3.275
dbcsr_finalize 304 7.8 0.082 0.089 3.081 3.184
dbcsr_merge_all 275 8.9 0.887 0.917 2.866 2.959
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.903 2.903
dbcsr_complete_redistribute 5 7.6 1.437 1.478 2.754 2.871
matrix_ls_to_qs 2 6.0 0.000 0.000 2.399 2.523
dbcsr_sort_data 325 11.1 2.440 2.513 2.440 2.513
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.420 2.422
dbcsr_data_new 6591 9.6 1.880 2.360 1.880 2.360
rebuild_ks_matrix 3 7.3 0.000 0.000 2.354 2.356
qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.354 2.356
dbcsr_new_transposed 4 7.5 0.240 0.252 2.305 2.328
dbcsr_frobenius_norm 74 6.6 2.055 2.131 2.182 2.203
dbcsr_add_d 103 6.2 0.000 0.000 2.126 2.203
dbcsr_add_anytype 103 7.2 0.859 0.890 2.126 2.202
dbcsr_data_release 12724 10.6 1.983 2.195 1.983 2.195
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.538000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6957.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd366a4022ad0ce9b8ea778ed4e993fe588c3c12_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 592.891904E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 102097920
MPI messages size (bytes):
total size 37.227590E+12
min size 0.000000E+00
max size 4.551360E+06
average size 364.626312E+03
MPI breakdown and total messages size (bytes):
size <= 128 731472 0
128 < size <= 8192 11922720 97670922240
8192 < size <= 32768 24718992 614677610496
32768 < size <= 131072 20000256 1970081366016
131072 < size <= 4194304 42515668 24886801223040
4194304 < size <= 16777216 2208812 9656099886720
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4640 78072.
MP_Allreduce 13232 2081.
MP_Sync 1064
MP_Alltoall 2588 4037197.
MP_SendRecv 168740 11136.
MP_ISendRecv 92040 11136.
MP_Wait 102830
MP_comm_split 40
MP_ISend 26090 85106.
MP_IRecv 37890 59644.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.070 0.229 230.120 230.153
qs_mol_dyn_low 1 2.0 0.005 0.030 228.840 228.874
qs_forces 5 3.8 0.005 0.026 228.732 228.750
qs_energies 5 4.8 0.003 0.033 225.663 225.684
scf_env_do_scf 5 5.8 0.001 0.003 212.472 212.475
scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 183.947 183.948
qs_scf_new_mos 105 7.6 0.000 0.001 143.135 143.288
qs_scf_loop_do_ot 105 8.6 0.001 0.001 143.135 143.288
ot_scf_mini 105 9.6 0.003 0.004 133.279 133.421
dbcsr_multiply_generic 1445 12.2 0.126 0.137 132.862 133.303
multiply_cannon 1445 13.2 0.274 0.287 113.507 115.470
multiply_cannon_loop 1445 14.2 2.855 3.014 111.838 113.022
velocity_verlet 4 3.0 0.001 0.013 107.788 107.789
ot_mini 105 10.6 0.001 0.003 60.705 60.826
multiply_cannon_multrec 69360 15.2 29.782 34.868 39.737 45.079
qs_ot_get_p 112 10.4 0.001 0.001 42.868 43.206
mp_waitall_1 488190 16.1 35.560 42.358 35.560 42.358
qs_ot_get_derivative 55 11.6 0.001 0.001 38.997 39.139
multiply_cannon_metrocomm3 69360 15.2 0.201 0.210 26.228 33.358
multiply_cannon_sync_h2d 69360 15.2 29.035 33.198 29.035 33.198
qs_ot_p2m_diag 40 11.0 0.020 0.031 31.754 31.844
rebuild_ks_matrix 110 8.4 0.000 0.000 29.409 29.607
qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.015 29.409 29.606
cp_dbcsr_syevd 40 12.0 0.002 0.005 28.532 28.533
init_scf_loop 7 6.6 0.001 0.006 28.488 28.490
qs_ks_update_qs_env 112 7.6 0.001 0.001 26.953 27.135
cp_fm_syevd 40 13.0 0.000 0.002 23.377 23.529
prepare_preconditioner 7 7.6 0.000 0.000 23.479 23.510
make_preconditioner 7 8.6 0.000 0.004 23.479 23.510
apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.004 23.251
apply_single 62 13.6 0.000 0.000 23.004 23.250
ot_new_cg_direction 55 11.6 0.001 0.003 21.035 21.035
cp_fm_redistribute_end 40 14.0 9.332 18.615 9.337 18.616
cp_fm_syevd_base 40 14.0 9.272 18.557 9.272 18.557
qs_rho_update_rho_low 110 7.6 0.001 0.001 17.415 17.758
calculate_rho_elec 110 8.6 0.029 0.032 17.414 17.758
make_full_inverse_cholesky 7 9.6 0.000 0.001 15.233 15.297
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.522 14.651
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.982 14.075
mp_sum_l 4764 12.2 12.342 13.085 12.342 13.085
pw_transfer 1645 12.4 0.080 0.094 12.249 12.448
fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.110 12.313
density_rs2pw 110 9.6 0.005 0.007 11.670 11.991
calculate_dm_sparse 110 9.5 0.000 0.001 11.428 11.622
dbcsr_mm_accdrv_process 154766 15.8 6.177 6.365 9.822 11.257
fft_wrap_pw1pw2_240 915 15.0 1.149 1.224 10.630 10.816
qs_vxc_create 110 10.4 0.003 0.009 10.726 10.761
cp_fm_cholesky_invert 7 10.6 10.696 10.704 10.696 10.704
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.590 10.667
init_scf_run 5 5.8 0.000 0.001 10.501 10.502
scf_env_initial_rho_setup 5 6.8 0.001 0.003 10.501 10.502
check_diag 80 13.5 8.594 8.892 9.538 9.689
fft3d_pb 915 16.0 2.384 2.577 8.832 9.026
sum_up_and_integrate 60 10.3 0.028 0.034 8.660 8.672
integrate_v_rspace 60 11.3 0.002 0.002 8.632 8.645
transfer_rs2pw 445 10.6 0.007 0.008 8.209 8.608
make_full_single_inverse 7 9.6 0.001 0.007 7.889 7.919
xc_rho_set_and_dset_create 110 12.4 0.077 0.099 7.495 7.736
multiply_cannon_metrocomm1 69360 15.2 0.099 0.105 4.830 7.540
xc_vxc_pw_create 60 11.3 0.039 0.050 7.156 7.192
make_m2s 2890 13.2 0.078 0.088 6.600 7.174
make_images 2890 14.2 0.240 0.259 6.494 7.070
acc_transpose_blocks 69360 15.2 0.356 0.377 6.053 6.573
xc_pw_derive 510 13.4 0.005 0.006 6.436 6.508
mp_alltoall_z22v 2340 17.7 5.855 6.156 5.855 6.156
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.019 6.036
calculate_first_density_matrix 1 7.0 0.000 0.003 5.562 5.580
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 5.502 5.551
multiply_cannon_metrocomm4 67915 15.2 0.185 0.202 2.016 4.994
mp_waitany 7680 13.5 4.461 4.948 4.461 4.948
potential_pw2rs 60 12.3 0.003 0.004 4.845 4.878
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=230.153000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.600000, yerr=3.322650
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: cd366a4022ad0ce9b8ea778ed4e993fe588c3c12
Summary: empty
Status: OK