=== This is the CP2K Performance-Test ===
Updating f76a00403..671523f8f
Fast-forward
src/emd/rt_propagation_methods.F | 4 ++
tests/QS/regtest-rtp-1/H2-hfx-emd.inp | 95 +++++++++++++++++++++++++++++++++++
tests/QS/regtest-rtp-1/H2-hfx-rtp.inp | 87 ++++++++++++++++++++++++++++++++
tests/QS/regtest-rtp-1/TEST_FILES | 2 +
4 files changed, 188 insertions(+)
create mode 100644 tests/QS/regtest-rtp-1/H2-hfx-emd.inp
create mode 100644 tests/QS/regtest-rtp-1/H2-hfx-rtp.inp
Current branch master is up to date.
Already up to date.
Current branch master is up to date.
GIT Revision: 671523f8fd0da1af59ea309227fb54ab803f3eeb
################# 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 2.6.2, ELPA 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1,
# SIRIUS 7.4.0, 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.
#
# Author: Matthias Krack (21.12.2022)
#
# \
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 ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.2
USE_ELPA := 2022.11.001.rc2
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.0.0
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.1
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.0
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.4
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(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_prefixed_scalapack.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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/01
job id: 43695020
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/02
job id: 43695022
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/03
job id: 43695024
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/04
job id: 43695026
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/05
job id: 43695029
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/06
job id: 43695035
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/07
job id: 43695043
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/08
job id: 43695045
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/09
job id: 43695046
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/10
job id: 43695047
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/11
job id: 43695048
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/12
job id: 43695049
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/13
job id: 43695050
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/14
job id: 43695052
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/15
job id: 43695053
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/16
job id: 43695055
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/17
job id: 43695057
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/18
job id: 43695060
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/19
job id: 43695062
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/20
job id: 43695065
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/21
job id: 43695067
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/22
job id: 43695070
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/23
job id: 43695074
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/24
job id: 43695077
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/25
job id: 43695079
--- 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/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/26
job id: 43695082
--- 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 ~~~~~~~
=== 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]"
=== END PLOTS (description) ===
============ RESULTS ============
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 344 9.
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 0.022 0.035 137.743 137.743
farming_run 1 2.0 136.095 136.096 137.713 137.716
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.462505E+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 228 1113141.
MP_Allreduce 485 2282278.
MP_Sync 27
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 8
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 0.012 0.060 116.673 116.673
qs_energies 1 2.0 0.000 0.000 116.125 116.125
mp2_main 1 3.0 0.000 0.000 113.939 113.940
mp2_gpw_main 1 4.0 0.019 0.025 113.020 113.021
mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 93.738 94.296
mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.378 55.936
mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.170 41.677 47.141
get_2c_integrals 1 6.0 0.000 0.000 37.573 38.188
integrate_v_rspace 273 8.0 0.438 0.450 25.096 30.360
pw_transfer 6555 10.6 0.375 0.388 27.397 27.975
grid_integrate_task_list 273 9.0 20.915 26.668 20.915 26.668
fft_wrap_pw1pw2 5465 11.4 0.044 0.047 26.050 26.644
fft_wrap_pw1pw2_100 2178 12.4 1.199 1.446 23.603 24.198
compute_2c_integrals 1 7.0 0.002 0.002 19.764 19.764
compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.920 19.476
mp2_eri_2c_integrate_gpw 1 9.0 2.368 2.426 18.918 19.472
rpa_ri_compute_en 1 5.0 0.000 0.000 19.174 19.323
cp_fm_cholesky_decompose 12 8.2 17.746 18.371 17.746 18.371
cholesky_decomp 1 7.0 0.000 0.000 16.661 17.275
fft3d_s 5443 13.4 16.158 16.691 16.181 16.714
ao_to_mo_and_store_B_mult_1 272 7.0 10.856 15.559 10.856 15.559
calculate_wavefunction 272 8.0 5.378 5.525 12.495 13.150
rpa_num_int 1 6.0 0.000 0.000 10.614 10.623
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.512 10.578
calc_mat_Q 8 8.0 0.000 0.000 9.383 9.525
contract_S_to_Q 8 9.0 0.000 0.000 8.803 8.951
calc_potential_gpw 544 9.5 0.005 0.006 8.294 8.713
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.247 8.596
parallel_gemm_fm 14 9.1 0.000 0.000 8.399 8.483
parallel_gemm_fm_cosma 14 10.1 8.399 8.483 8.399 8.483
potential_pw2rs 545 10.0 0.107 0.109 7.676 8.343
create_integ_mat 1 6.0 0.014 0.027 7.908 7.918
collocate_single_gaussian 272 10.0 0.040 0.042 7.484 7.794
array2fm 1 7.0 0.000 0.000 6.694 7.243
pw_scatter_s 2720 13.7 4.443 4.567 4.443 4.567
pw_gather_s 2722 13.2 3.869 4.211 3.869 4.211
array2fm_buffer_send 1 8.0 2.915 3.127 2.915 3.127
pw_poisson_solve 545 10.5 1.123 1.174 2.177 2.392
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.018183, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2734.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 344 10.
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 0.033 0.047 402.398 402.399
farming_run 1 2.0 400.171 400.178 402.348 402.353
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.229242E+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 703 408373.
MP_Allreduce 1821 23730.
MP_Sync 38
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 0.013 0.052 209.681 209.681
qs_energies 1 2.0 0.000 0.000 209.446 209.459
scf_env_do_scf 1 3.0 0.000 0.000 106.314 106.314
qs_ks_update_qs_env 5 5.0 0.000 0.000 105.391 105.398
rebuild_ks_matrix 4 6.0 0.000 0.000 105.389 105.396
qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.065 105.389 105.396
hfx_ks_matrix 4 8.0 0.001 0.001 105.004 105.008
integrate_four_center 4 9.0 0.144 0.453 105.004 105.007
mp2_main 1 3.0 0.000 0.000 102.840 102.852
mp2_gpw_main 1 4.0 0.034 0.053 101.909 101.924
integrate_four_center_main 4 10.0 0.079 0.465 96.613 99.652
integrate_four_center_bin 264 11.0 96.534 99.627 96.534 99.627
init_scf_loop 1 4.0 0.000 0.000 91.985 91.985
mp2_ri_gpw_compute_in 1 5.0 0.065 0.079 74.993 76.092
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.426 55.523
mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.158 42.158 47.108
integrate_v_rspace 95 8.0 0.397 0.559 28.545 33.360
pw_transfer 2240 10.6 0.146 0.188 29.915 30.289
ao_to_mo_and_store_B_mult_1 91 7.0 10.588 29.605 10.588 29.605
fft_wrap_pw1pw2 1868 11.4 0.018 0.023 28.918 29.287
grid_integrate_task_list 95 9.0 23.840 28.802 23.840 28.802
mp2_ri_gpw_compute_en 1 5.0 0.064 0.077 26.757 28.482
fft_wrap_pw1pw2_100 730 12.4 1.287 1.522 26.647 27.060
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.831 1.888 25.003 25.015
get_2c_integrals 1 6.0 0.005 0.043 20.452 20.506
compute_2c_integrals 1 7.0 0.004 0.018 19.417 19.426
compute_2c_integrals_loop_lm 1 8.0 0.002 0.011 18.903 19.261
mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.899 18.901 19.261
fft3d_s 1823 13.4 18.435 18.719 18.448 18.733
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.327 14.327
calculate_wavefunction 91 8.0 2.007 2.030 9.732 9.943
mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.571 8.823 9.424
potential_pw2rs 186 10.0 0.033 0.036 8.643 9.259
local_gemm 172 8.0 8.269 8.864 8.269 8.864
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.268 8.605
mp2_ri_gpw_compute_en_comm 22 7.0 0.494 0.516 7.964 8.294
calc_potential_gpw 182 9.5 0.002 0.003 7.925 8.214
collocate_single_gaussian 91 10.0 0.017 0.037 7.897 8.143
mp2_ri_gpw_compute_en_ener 172 7.0 6.340 6.429 6.340 6.429
mp_sendrecv_dm3 2068 8.0 6.018 6.335 6.018 6.335
mp_sync 38 10.4 3.104 5.548 3.104 5.548
pw_gather_s 912 13.2 4.894 5.373 4.894 5.373
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.893841, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 451.907584E+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 62385.
MP_Allreduce 10249 271.
MP_Sync 580
MP_Alltoall 2083 636002.
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 0.031 0.070 56.855 56.857
qs_mol_dyn_low 1 2.0 0.003 0.004 56.147 56.418
qs_forces 11 3.9 0.002 0.002 54.776 54.778
qs_energies 11 4.9 0.005 0.033 53.298 53.309
scf_env_do_scf 11 5.9 0.000 0.001 46.136 46.136
scf_env_do_scf_inner_loop 108 6.5 0.003 0.017 44.055 44.055
dbcsr_multiply_generic 2286 12.5 0.093 0.097 35.894 36.340
qs_scf_new_mos 108 7.5 0.000 0.000 33.772 34.073
qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.772 34.073
ot_scf_mini 108 9.5 0.002 0.002 32.067 32.271
multiply_cannon 2286 13.5 0.184 0.206 27.802 29.536
multiply_cannon_loop 2286 14.5 1.497 1.575 27.026 28.769
velocity_verlet 10 3.0 0.001 0.002 27.680 27.694
ot_mini 108 10.5 0.001 0.001 20.508 20.756
qs_ot_get_derivative 108 11.5 0.001 0.001 17.452 17.616
mp_waitall_1 245248 16.5 9.593 16.070 9.593 16.070
multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 6.710 14.225
multiply_cannon_multrec 54864 15.5 4.152 6.603 8.138 11.766
rebuild_ks_matrix 119 8.3 0.000 0.000 7.793 7.923
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.792 7.922
mp_sum_l 7207 12.9 5.849 7.605 5.849 7.605
multiply_cannon_sync_h2d 54864 15.5 5.814 7.202 5.814 7.202
qs_ot_get_p 119 10.4 0.001 0.001 6.777 7.059
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.874 6.992
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.101 6.671
init_scf_run 11 5.9 0.000 0.001 5.874 5.874
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.874 5.874
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.489 5.593
dbcsr_mm_accdrv_process 76910 16.1 1.199 1.845 3.909 5.507
sum_up_and_integrate 119 10.3 0.012 0.014 4.439 4.445
integrate_v_rspace 119 11.3 0.002 0.002 4.427 4.435
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.113 4.215
calculate_rho_elec 119 8.7 0.011 0.016 4.113 4.214
multiply_cannon_metrocomm1 54864 15.5 0.051 0.057 2.147 3.923
qs_ot_p2m_diag 50 11.0 0.004 0.006 3.798 3.840
calculate_first_density_matrix 1 7.0 0.000 0.001 3.680 3.697
jit_kernel_multiply 13 15.8 2.646 3.621 2.646 3.621
calculate_dm_sparse 119 9.5 0.000 0.000 3.364 3.499
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.078 3.325
apply_single 119 13.6 0.000 0.001 3.078 3.325
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.969 2.971
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.950 2.950
rs_pw_transfer 974 11.9 0.012 0.013 2.743 2.848
ot_diis_step 108 11.5 0.006 0.006 2.766 2.767
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.686 2.688
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.622 2.673
cp_fm_redistribute_end 50 14.0 2.446 2.664 2.451 2.667
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.562 2.623
acc_transpose_blocks 54864 15.5 0.231 0.251 2.023 2.611
cp_fm_diag_elpa_base 50 14.0 0.212 2.561 0.213 2.569
density_rs2pw 119 9.7 0.004 0.004 2.153 2.239
grid_integrate_task_list 119 12.3 2.031 2.132 2.031 2.132
wfi_extrapolate 11 7.9 0.001 0.001 2.126 2.126
init_scf_loop 11 6.9 0.000 0.000 2.064 2.064
mp_sum_d 4125 12.0 1.412 2.048 1.412 2.048
make_m2s 4572 13.5 0.054 0.056 1.933 1.980
make_images 4572 14.5 0.135 0.140 1.850 1.896
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.819 1.853
potential_pw2rs 119 12.3 0.004 0.004 1.815 1.826
pw_transfer 1439 11.6 0.051 0.054 1.599 1.665
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.524 1.592
mp_alltoall_d11v 2130 13.8 1.372 1.504 1.372 1.504
acc_transpose_blocks_kernels 54864 16.5 0.254 0.385 1.025 1.465
md_write_output 11 3.9 0.005 0.455 0.017 1.443
mp_sum_dm 438 4.9 1.381 1.425 1.381 1.425
fft3d_ps 1201 14.6 0.356 0.463 1.302 1.366
mp_waitany 12084 13.8 1.246 1.359 1.246 1.359
update_particle_set 20 4.0 0.000 0.000 1.335 1.350
grid_collocate_task_list 119 9.7 1.288 1.348 1.288 1.348
md_output 10 3.0 0.000 0.000 0.016 1.299
fft_wrap_pw1pw2_140 487 13.2 0.080 0.092 1.146 1.214
dbcsr_dot_sd 1205 11.9 0.047 0.057 0.784 1.204
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.857000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.272727, yerr=0.962091
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 488.837120E+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 62664.
MP_Allreduce 10226 305.
MP_Sync 104
MP_Alltoall 2060 1047341.
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 0.027 0.028 46.637 46.638
qs_mol_dyn_low 1 2.0 0.003 0.004 45.897 46.203
qs_forces 11 3.9 0.015 0.016 44.290 44.290
qs_energies 11 4.9 0.001 0.002 42.534 42.539
scf_env_do_scf 11 5.9 0.000 0.001 35.747 35.748
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 33.155 33.155
dbcsr_multiply_generic 2286 12.5 0.102 0.105 26.216 26.618
qs_scf_new_mos 108 7.5 0.001 0.001 23.659 23.904
qs_scf_loop_do_ot 108 8.5 0.001 0.001 23.658 23.903
ot_scf_mini 108 9.5 0.002 0.003 22.734 22.908
multiply_cannon 2286 13.5 0.208 0.219 20.036 22.069
multiply_cannon_loop 2286 14.5 0.896 0.975 18.795 20.970
velocity_verlet 10 3.0 0.001 0.002 20.703 20.736
ot_mini 108 10.5 0.001 0.001 14.966 15.198
mp_waitall_1 200699 16.5 7.937 14.460 7.937 14.460
multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 6.271 12.651
qs_ot_get_derivative 108 11.5 0.001 0.001 12.421 12.592
multiply_cannon_multrec 27432 15.5 2.024 4.766 6.932 9.959
dbcsr_mm_accdrv_process 47894 16.0 3.650 6.687 4.840 7.454
rebuild_ks_matrix 119 8.3 0.000 0.000 7.256 7.398
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.255 7.397
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.398 6.523
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.054 6.491
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.773 5.685
apply_single 119 13.6 0.000 0.000 3.773 5.685
init_scf_run 11 5.9 0.000 0.001 5.567 5.567
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.567 5.567
mp_sum_l 7207 12.9 2.947 5.412 2.947 5.412
qs_ot_get_p 119 10.4 0.001 0.001 4.762 4.998
sum_up_and_integrate 119 10.3 0.024 0.027 4.242 4.246
integrate_v_rspace 119 11.3 0.002 0.002 4.218 4.226
calculate_first_density_matrix 1 7.0 0.000 0.000 3.938 3.947
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.711 3.781
calculate_rho_elec 119 8.7 0.021 0.024 3.710 3.780
qs_ot_p2m_diag 50 11.0 0.008 0.013 3.165 3.187
jit_kernel_multiply 10 16.1 1.138 3.108 1.138 3.108
make_m2s 4572 13.5 0.052 0.054 2.778 3.036
make_images 4572 14.5 0.200 0.235 2.688 2.946
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.892 2.895
calculate_dm_sparse 119 9.5 0.000 0.000 2.760 2.838
rs_pw_transfer 974 11.9 0.010 0.011 2.700 2.816
multiply_cannon_sync_h2d 27432 15.5 2.177 2.793 2.177 2.793
cp_dbcsr_syevd 50 12.0 0.003 0.004 2.674 2.675
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.543 2.585
init_scf_loop 11 6.9 0.000 0.000 2.570 2.570
ot_diis_step 108 11.5 0.010 0.011 2.479 2.480
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.315 2.403
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.275 2.276
cp_fm_redistribute_end 50 14.0 1.877 2.242 1.882 2.243
acc_transpose_blocks 27432 15.5 0.107 0.111 1.648 2.237
cp_fm_diag_elpa_base 50 14.0 0.346 2.119 0.360 2.174
density_rs2pw 119 9.7 0.004 0.004 2.066 2.163
potential_pw2rs 119 12.3 0.006 0.006 1.979 1.988
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.946 1.961
grid_integrate_task_list 119 12.3 1.831 1.931 1.831 1.931
pw_transfer 1439 11.6 0.063 0.066 1.777 1.808
fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.687 1.721
make_images_data 4572 15.5 0.044 0.051 1.235 1.700
md_write_output 11 3.9 0.012 0.535 0.038 1.684
mp_sum_dm 438 4.9 1.615 1.672 1.615 1.672
prepare_preconditioner 11 7.9 0.000 0.000 1.646 1.672
make_preconditioner 11 8.9 0.000 0.000 1.646 1.672
acc_transpose_blocks_kernels 27432 16.5 0.181 0.271 1.120 1.652
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.531 1.587
hybrid_alltoall_any 4725 16.4 0.051 0.112 1.076 1.586
update_particle_set 20 4.0 0.000 0.000 1.551 1.585
wfi_extrapolate 11 7.9 0.001 0.001 1.572 1.572
md_output 10 3.0 0.000 0.000 0.034 1.511
mp_allgather_i34 2286 14.5 0.684 1.464 0.684 1.464
mp_alltoall_d11v 2130 13.8 1.299 1.451 1.299 1.451
fft3d_ps 1201 14.6 0.496 0.551 1.395 1.426
jit_kernel_transpose 5 15.5 0.939 1.392 0.939 1.392
grid_collocate_task_list 119 9.7 1.241 1.293 1.241 1.293
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.240 1.289
fft_wrap_pw1pw2_140 487 13.2 0.075 0.084 1.253 1.285
write_trajectory 44 4.9 0.025 1.122 0.025 1.148
mp_sum_d 4125 12.0 0.627 1.071 0.627 1.071
make_images_sizes 4572 15.5 0.005 0.005 0.701 0.980
mp_alltoall_i44 4572 16.5 0.697 0.975 0.697 0.975
qs_energies_init_hamiltonians 11 5.9 0.011 0.026 0.947 0.949
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.916 0.933
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=46.638000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.000000, yerr=1.705606
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/05/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 59.051995E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3143552 0.0% 0.0% 100.0%
average stack size 0.0 0.0 46.8
marketing flops 2.107587E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 521.256960E+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 3672 62660.
MP_Allreduce 10225 303.
MP_Sync 104
MP_Alltoall 1821 1607811.
MP_SendRecv 11067 57667.
MP_ISendRecv 11067 57667.
MP_Wait 21987
MP_comm_split 50
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 0.054 0.083 40.783 40.785
qs_mol_dyn_low 1 2.0 0.003 0.004 40.005 40.327
qs_forces 11 3.9 0.002 0.002 38.519 38.520
qs_energies 11 4.9 0.001 0.004 36.834 36.837
scf_env_do_scf 11 5.9 0.002 0.015 30.862 30.862
scf_env_do_scf_inner_loop 108 6.5 0.011 0.077 27.763 27.766
dbcsr_multiply_generic 2286 12.5 0.096 0.099 20.164 20.395
velocity_verlet 10 3.0 0.001 0.002 18.750 18.795
qs_scf_new_mos 108 7.5 0.001 0.001 18.522 18.541
qs_scf_loop_do_ot 108 8.5 0.002 0.010 18.521 18.541
ot_scf_mini 108 9.5 0.003 0.005 17.696 17.714
multiply_cannon 2286 13.5 0.197 0.204 15.368 16.213
multiply_cannon_loop 2286 14.5 0.635 0.667 14.379 15.184
ot_mini 108 10.5 0.001 0.001 11.172 11.208
qs_ot_get_derivative 108 11.5 0.001 0.001 9.533 9.553
multiply_cannon_multrec 18288 15.5 2.023 3.181 7.609 7.961
rebuild_ks_matrix 119 8.3 0.000 0.000 7.075 7.120
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 7.075 7.119
dbcsr_mm_accdrv_process 38222 16.0 4.808 6.523 5.504 6.581
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.289 6.331
mp_waitall_1 158411 16.6 4.277 5.440 4.277 5.440
init_scf_run 11 5.9 0.000 0.001 4.706 4.706
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.706 4.706
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.649 4.684
sum_up_and_integrate 119 10.3 0.031 0.032 4.549 4.558
integrate_v_rspace 119 11.3 0.002 0.003 4.518 4.529
qs_ot_get_p 119 10.4 0.001 0.001 4.038 4.074
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.706 3.725
calculate_rho_elec 119 8.7 0.030 0.031 3.706 3.724
multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 2.354 3.344
calculate_first_density_matrix 1 7.0 0.000 0.002 3.264 3.265
rs_pw_transfer 974 11.9 0.009 0.010 2.996 3.103
init_scf_loop 11 6.9 0.003 0.023 3.070 3.071
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.497 2.996
apply_single 119 13.6 0.000 0.000 2.496 2.996
mp_sum_l 7207 12.9 2.070 2.594 2.070 2.594
make_m2s 4572 13.5 0.045 0.046 2.359 2.572
jit_kernel_multiply 10 16.2 0.644 2.522 0.644 2.522
qs_ot_p2m_diag 50 11.0 0.012 0.012 2.500 2.512
make_images 4572 14.5 0.192 0.204 2.272 2.486
density_rs2pw 119 9.7 0.004 0.004 2.274 2.371
calculate_dm_sparse 119 9.5 0.000 0.000 2.331 2.343
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.317 2.318
potential_pw2rs 119 12.3 0.007 0.008 2.286 2.294
cp_dbcsr_syevd 50 12.0 0.003 0.004 2.156 2.157
prepare_preconditioner 11 7.9 0.000 0.000 2.139 2.142
make_preconditioner 11 8.9 0.005 0.042 2.139 2.142
pw_transfer 1439 11.6 0.064 0.066 2.066 2.086
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.974 2.064
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.009 2.030
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.975 1.994
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.950 1.958
grid_integrate_task_list 119 12.3 1.799 1.907 1.799 1.907
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.829 1.831
cp_fm_redistribute_end 50 14.0 1.360 1.798 1.362 1.800
cp_fm_diag_elpa_base 50 14.0 0.420 1.697 0.434 1.748
fft3d_ps 1201 14.6 0.508 0.524 1.662 1.684
acc_transpose_blocks 18288 15.5 0.074 0.076 1.571 1.649
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.602 1.607
ot_diis_step 108 11.5 0.011 0.012 1.597 1.598
md_write_output 11 3.9 0.036 1.126 0.050 1.559
mp_sum_dm 438 4.9 1.480 1.531 1.480 1.531
multiply_cannon_sync_h2d 18288 15.5 1.303 1.514 1.303 1.514
update_particle_set 20 4.0 0.000 0.000 1.414 1.460
md_output 10 3.0 0.000 0.000 0.047 1.424
wfi_extrapolate 11 7.9 0.001 0.001 1.390 1.390
fft_wrap_pw1pw2_140 487 13.2 0.085 0.089 1.365 1.383
make_images_data 4572 15.5 0.045 0.049 1.056 1.288
grid_collocate_task_list 119 9.7 1.203 1.282 1.203 1.282
acc_transpose_blocks_kernels 18288 16.5 0.210 0.219 1.132 1.208
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.116 1.147
hybrid_alltoall_any 4725 16.4 0.055 0.114 0.894 1.139
mp_alltoall_z22v 1201 16.6 0.951 1.014 0.951 1.014
mp_alltoall_d11v 2130 13.8 0.915 1.014 0.915 1.014
qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.002 1.003
jit_kernel_transpose 5 15.6 0.922 1.002 0.922 1.002
cp_fm_cholesky_invert 11 10.9 0.936 0.941 0.936 0.941
mp_allgather_i34 2286 14.5 0.449 0.903 0.449 0.903
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.876 0.884
make_images_sizes 4572 15.5 0.005 0.005 0.615 0.828
mp_alltoall_i44 4572 16.5 0.610 0.823 0.610 0.823
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=40.785000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.181818, yerr=1.945540
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 554.123264E+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 3672 62659.
MP_Allreduce 10224 344.
MP_Sync 104
MP_Alltoall 1582 2412273.
MP_SendRecv 8211 74133.
MP_ISendRecv 8211 74133.
MP_Wait 16271
MP_comm_split 50
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 0.129 0.219 38.182 38.183
qs_mol_dyn_low 1 2.0 0.003 0.005 37.680 37.687
qs_forces 11 3.9 0.002 0.002 37.619 37.619
qs_energies 11 4.9 0.016 0.063 35.773 35.780
scf_env_do_scf 11 5.9 0.003 0.015 29.636 29.638
scf_env_do_scf_inner_loop 108 6.5 0.004 0.016 25.503 25.507
dbcsr_multiply_generic 2286 12.5 0.102 0.107 18.709 18.829
velocity_verlet 10 3.0 0.002 0.002 18.372 18.374
qs_scf_new_mos 108 7.5 0.001 0.001 16.797 16.850
qs_scf_loop_do_ot 108 8.5 0.005 0.019 16.796 16.850
ot_scf_mini 108 9.5 0.009 0.028 15.825 15.884
multiply_cannon 2286 13.5 0.228 0.264 14.685 15.559
multiply_cannon_loop 2286 14.5 0.934 0.966 13.669 14.377
ot_mini 108 10.5 0.001 0.001 9.650 9.727
multiply_cannon_multrec 27432 15.5 2.350 3.045 8.597 8.957
qs_ot_get_derivative 108 11.5 0.001 0.001 7.825 7.889
dbcsr_mm_accdrv_process 47916 15.9 5.245 6.849 6.153 7.366
rebuild_ks_matrix 119 8.3 0.000 0.000 7.109 7.170
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.109 7.169
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.279 6.320
init_scf_run 11 5.9 0.001 0.006 4.525 4.535
scf_env_initial_rho_setup 11 6.9 0.013 0.051 4.524 4.535
sum_up_and_integrate 119 10.3 0.035 0.038 4.153 4.172
integrate_v_rspace 119 11.3 0.002 0.003 4.117 4.137
init_scf_loop 11 6.9 0.009 0.035 4.102 4.112
qs_ot_get_p 119 10.4 0.002 0.008 3.755 3.837
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.600 3.632
calculate_rho_elec 119 8.7 0.040 0.046 3.599 3.631
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.962 3.296
mp_waitall_1 137007 16.6 2.441 3.055 2.441 3.055
calculate_first_density_matrix 1 7.0 0.004 0.018 3.001 3.024
prepare_preconditioner 11 7.9 0.000 0.000 2.778 2.785
make_preconditioner 11 8.9 0.006 0.049 2.778 2.785
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.375 2.706
make_m2s 4572 13.5 0.055 0.056 2.539 2.673
rs_pw_transfer 974 11.9 0.009 0.009 2.501 2.645
make_images 4572 14.5 0.273 0.337 2.431 2.564
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.975 2.163
apply_single 119 13.6 0.000 0.000 1.975 2.163
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.132 2.137
calculate_dm_sparse 119 9.5 0.000 0.000 2.062 2.116
density_rs2pw 119 9.7 0.004 0.004 1.996 2.110
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.091 2.102
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.065 2.091
pw_transfer 1439 11.6 0.063 0.067 1.985 2.025
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.895 1.938
potential_pw2rs 119 12.3 0.008 0.009 1.903 1.921
grid_integrate_task_list 119 12.3 1.809 1.878 1.809 1.878
jit_kernel_multiply 10 15.8 0.847 1.816 0.847 1.816
ot_diis_step 108 11.5 0.012 0.012 1.785 1.785
cp_dbcsr_syevd 50 12.0 0.004 0.004 1.752 1.752
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.731 1.749
fft3d_ps 1201 14.6 0.537 0.588 1.577 1.613
fft_wrap_pw1pw2_140 487 13.2 0.084 0.092 1.521 1.566
multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.959 1.548
mp_sum_l 7207 12.9 1.085 1.529 1.085 1.529
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.467 1.471
acc_transpose_blocks 27432 15.5 0.111 0.113 1.453 1.471
cp_fm_redistribute_end 50 14.0 0.973 1.441 0.975 1.442
cp_fm_diag_elpa_base 50 14.0 0.442 1.359 0.462 1.399
wfi_extrapolate 11 7.9 0.001 0.001 1.386 1.387
dbcsr_complete_redistribute 329 12.2 0.252 0.328 1.064 1.338
grid_collocate_task_list 119 9.7 1.230 1.314 1.230 1.314
qs_energies_init_hamiltonians 11 5.9 0.002 0.012 1.306 1.307
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.219 1.229
make_images_data 4572 15.5 0.045 0.049 1.021 1.200
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.141 1.161
cp_fm_upper_to_full 72 13.5 0.822 1.132 0.822 1.132
hybrid_alltoall_any 4725 16.4 0.062 0.151 0.863 1.087
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.816 1.085
mp_sum_d 4123 12.0 0.773 1.077 0.773 1.077
mp_alltoall_d11v 2130 13.8 0.920 1.052 0.920 1.052
multiply_cannon_sync_h2d 27432 15.5 0.977 1.044 0.977 1.044
mp_alltoall_z22v 1201 16.6 0.922 0.963 0.922 0.963
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.933 0.939
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.872
cp_fm_cholesky_invert 11 10.9 0.862 0.867 0.862 0.867
acc_transpose_blocks_kernels 27432 16.5 0.268 0.276 0.829 0.842
qs_env_update_s_mstruct 11 6.9 0.001 0.002 0.760 0.812
arnoldi_extremal 119 11.4 0.004 0.026 0.775 0.798
arnoldi_normal_ev 119 12.4 0.017 0.120 0.771 0.797
mp_waitany 7280 13.7 0.621 0.781 0.621 0.781
mp_alltoall_i22 627 13.8 0.470 0.771 0.470 0.771
rs_pw_transfer_RS2PW_140 130 11.5 0.107 0.112 0.620 0.767
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.183000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.363636, yerr=2.422348
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 607.440896E+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 3672 62658.
MP_Allreduce 10224 344.
MP_Sync 104
MP_Alltoall 1582 3682667.
MP_SendRecv 5355 94533.
MP_ISendRecv 5355 94533.
MP_Wait 11335
MP_comm_split 50
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 0.013 0.033 28.760 28.761
qs_mol_dyn_low 1 2.0 0.003 0.004 28.480 28.487
qs_forces 11 3.9 0.002 0.002 28.420 28.421
qs_energies 11 4.9 0.001 0.001 26.738 26.741
scf_env_do_scf 11 5.9 0.000 0.001 21.917 21.918
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.284 19.285
velocity_verlet 10 3.0 0.002 0.002 14.521 14.524
dbcsr_multiply_generic 2286 12.5 0.092 0.094 12.748 12.869
qs_scf_new_mos 108 7.5 0.001 0.001 11.647 11.667
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.647 11.666
ot_scf_mini 108 9.5 0.002 0.002 10.932 10.955
multiply_cannon 2286 13.5 0.230 0.241 10.065 10.465
multiply_cannon_loop 2286 14.5 0.329 0.340 9.095 9.330
multiply_cannon_multrec 9144 15.5 1.685 2.108 6.022 6.403
ot_mini 108 10.5 0.001 0.001 6.124 6.157
rebuild_ks_matrix 119 8.3 0.000 0.000 5.878 5.898
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.877 5.898
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.259 5.277
qs_ot_get_derivative 108 11.5 0.001 0.001 4.798 4.821
dbcsr_mm_accdrv_process 12550 15.8 3.181 4.237 4.235 4.310
sum_up_and_integrate 119 10.3 0.037 0.041 3.570 3.574
integrate_v_rspace 119 11.3 0.003 0.003 3.532 3.537
init_scf_run 11 5.9 0.000 0.001 3.383 3.383
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.382 3.382
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.232 3.239
calculate_rho_elec 119 8.7 0.059 0.061 3.232 3.238
qs_ot_get_p 119 10.4 0.001 0.001 3.041 3.092
init_scf_loop 11 6.9 0.000 0.000 2.611 2.612
mp_waitall_1 115863 16.7 1.730 2.287 1.730 2.287
calculate_first_density_matrix 1 7.0 0.000 0.000 2.247 2.248
make_m2s 4572 13.5 0.035 0.036 1.851 2.067
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.986 1.988
make_images 4572 14.5 0.269 0.303 1.762 1.975
jit_kernel_multiply 10 15.8 1.016 1.931 1.016 1.931
grid_integrate_task_list 119 12.3 1.844 1.909 1.844 1.909
calculate_dm_sparse 119 9.5 0.000 0.000 1.819 1.838
rs_pw_transfer 974 11.9 0.008 0.008 1.726 1.797
cp_dbcsr_syevd 50 12.0 0.004 0.004 1.781 1.781
prepare_preconditioner 11 7.9 0.000 0.000 1.770 1.774
make_preconditioner 11 8.9 0.000 0.000 1.770 1.774
density_rs2pw 119 9.7 0.003 0.003 1.657 1.731
pw_transfer 1439 11.6 0.063 0.066 1.700 1.707
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.662 1.690
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.644 1.657
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.639 1.640
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.609 1.616
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.460 1.470
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.465 1.466
cp_fm_redistribute_end 50 14.0 0.731 1.441 0.732 1.442
cp_fm_diag_elpa_base 50 14.0 0.664 1.369 0.709 1.426
grid_collocate_task_list 119 9.7 1.272 1.377 1.272 1.377
potential_pw2rs 119 12.3 0.010 0.010 1.359 1.362
ot_diis_step 108 11.5 0.012 0.013 1.311 1.311
fft_wrap_pw1pw2_140 487 13.2 0.082 0.086 1.282 1.289
fft3d_ps 1201 14.6 0.535 0.547 1.275 1.284
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.221 1.222
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.202 1.207
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.176 1.199
apply_single 119 13.6 0.000 0.000 1.176 1.199
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.165 1.177
hybrid_alltoall_any 4725 16.4 0.062 0.174 0.848 1.153
make_images_data 4572 15.5 0.039 0.042 0.884 1.130
wfi_extrapolate 11 7.9 0.001 0.001 1.092 1.092
acc_transpose_blocks 9144 15.5 0.038 0.039 0.944 0.954
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.921
cp_fm_cholesky_invert 11 10.9 0.917 0.920 0.917 0.920
mp_alltoall_d11v 2130 13.8 0.815 0.911 0.815 0.911
multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.432 0.814
multiply_cannon_sync_h2d 9144 15.5 0.712 0.802 0.712 0.802
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.760 0.768
mp_allgather_i34 2286 14.5 0.304 0.763 0.304 0.763
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.741 0.743
qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.677 0.724
acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.705 0.709
mp_alltoall_z22v 1201 16.6 0.614 0.650 0.614 0.650
jit_kernel_transpose 5 15.6 0.588 0.590 0.588 0.590
qs_create_task_list 11 7.9 0.000 0.000 0.556 0.579
generate_qs_task_list 11 8.9 0.190 0.212 0.556 0.578
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.761000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=570.727273, yerr=7.580968
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 773.554176E+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 63729.
MP_Allreduce 10074 433.
MP_Sync 54
MP_Alltoall 1582 7383731.
MP_SendRecv 2499 189067.
MP_ISendRecv 2499 189067.
MP_Wait 6399
MP_ISend 3120 546875.
MP_IRecv 3120 546875.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.033 41.845 41.845
qs_mol_dyn_low 1 2.0 0.003 0.004 41.543 41.550
qs_forces 11 3.9 0.009 0.014 41.479 41.482
qs_energies 11 4.9 0.001 0.002 39.528 39.541
scf_env_do_scf 11 5.9 0.001 0.001 33.369 33.370
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.322 25.324
velocity_verlet 10 3.0 0.002 0.002 23.283 23.289
dbcsr_multiply_generic 2286 12.5 0.112 0.114 17.936 18.181
qs_scf_new_mos 108 7.5 0.001 0.001 16.322 16.415
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.322 16.415
ot_scf_mini 108 9.5 0.002 0.002 15.226 15.321
multiply_cannon 2286 13.5 0.300 0.305 13.822 14.852
multiply_cannon_loop 2286 14.5 0.342 0.346 12.481 13.485
ot_mini 108 10.5 0.001 0.001 9.025 9.140
multiply_cannon_multrec 9144 15.5 3.433 4.894 8.590 8.717
init_scf_loop 11 6.9 0.000 0.000 8.020 8.024
rebuild_ks_matrix 119 8.3 0.000 0.000 6.949 7.087
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.948 7.087
qs_ot_get_derivative 108 11.5 0.001 0.001 6.989 7.086
prepare_preconditioner 11 7.9 0.000 0.000 7.061 7.074
make_preconditioner 11 8.9 0.000 0.000 7.061 7.074
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.638 6.951
dbcsr_mm_accdrv_process 12550 15.8 3.961 5.644 5.030 6.442
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.296 6.422
cp_fm_upper_to_full 72 14.2 3.204 4.567 3.204 4.567
init_scf_run 11 5.9 0.000 0.001 3.992 3.992
scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.992 3.992
sum_up_and_integrate 119 10.3 0.064 0.065 3.755 3.761
integrate_v_rspace 119 11.3 0.003 0.004 3.691 3.698
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.693 3.697
calculate_rho_elec 119 8.7 0.118 0.121 3.692 3.696
mp_waitall_1 94719 16.7 2.600 3.597 2.600 3.597
qs_ot_get_p 119 10.4 0.001 0.001 3.412 3.543
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.467 2.934
dbcsr_complete_redistribute 329 12.2 0.288 0.293 1.990 2.827
make_m2s 4572 13.5 0.038 0.039 2.414 2.633
calculate_first_density_matrix 1 7.0 0.000 0.000 2.543 2.545
make_images 4572 14.5 0.354 0.387 2.293 2.511
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.250 2.506
apply_single 119 13.6 0.000 0.000 2.250 2.505
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.665 2.493
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.400 2.339
mp_alltoall_i22 627 13.8 1.399 2.273 1.399 2.273
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.418 2.239
calculate_dm_sparse 119 9.5 0.000 0.000 2.220 2.237
pw_transfer 1439 11.6 0.067 0.067 2.060 2.063
qs_ot_p2m_diag 50 11.0 0.043 0.044 2.055 2.056
grid_integrate_task_list 119 12.3 2.014 2.043 2.014 2.043
ot_diis_step 108 11.5 0.014 0.014 2.009 2.010
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.989 1.990
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.965 1.967
qs_energies_init_hamiltonians 11 5.9 0.008 0.019 1.893 1.903
jit_kernel_multiply 10 15.5 1.041 1.846 1.041 1.846
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.780 1.829
density_rs2pw 119 9.7 0.003 0.003 1.794 1.813
mp_sum_l 7207 12.9 1.147 1.785 1.147 1.785
cp_dbcsr_syevd 50 12.0 0.004 0.004 1.768 1.768
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.721 1.768
fft_wrap_pw1pw2_140 487 13.2 0.088 0.091 1.637 1.642
fft3d_ps 1201 14.6 0.567 0.576 1.599 1.602
cp_fm_cholesky_invert 11 10.9 1.585 1.589 1.585 1.589
hybrid_alltoall_any 4725 16.4 0.087 0.148 1.208 1.515
grid_collocate_task_list 119 9.7 1.454 1.469 1.454 1.469
rs_pw_transfer 974 11.9 0.009 0.009 1.441 1.464
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.454 1.455
make_images_data 4572 15.5 0.043 0.046 1.169 1.453
cp_fm_diag_elpa_base 50 14.0 1.307 1.362 1.453 1.453
wfi_extrapolate 11 7.9 0.001 0.001 1.385 1.385
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.271 1.277
potential_pw2rs 119 12.3 0.014 0.015 1.262 1.266
mp_alltoall_d11v 2130 13.8 1.228 1.253 1.228 1.253
qs_env_update_s_mstruct 11 6.9 0.011 0.021 1.211 1.248
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.166 1.189
multiply_cannon_sync_h2d 9144 15.5 1.043 1.048 1.043 1.048
qs_create_task_list 11 7.9 0.053 0.091 1.034 1.043
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.986 1.031
generate_qs_task_list 11 8.9 0.374 0.393 0.981 1.024
acc_transpose_blocks 9144 15.5 0.037 0.037 0.922 0.963
mp_alltoall_z22v 1201 16.6 0.896 0.917 0.896 0.917
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.863 0.877
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.845000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=722.909091, yerr=18.377133
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 501.493760E+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 3521 65372.
MP_Allreduce 9840 486.
MP_Sync 100
MP_Alltoall 1938 822667.
MP_SendRecv 20900 9096.
MP_ISendRecv 20900 9096.
MP_Wait 37268
MP_comm_split 48
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 0.028 0.050 85.865 85.867
qs_mol_dyn_low 1 2.0 0.006 0.029 85.289 85.299
qs_forces 11 3.9 0.002 0.003 85.154 85.155
qs_energies 11 4.9 0.004 0.023 82.281 82.301
scf_env_do_scf 11 5.9 0.000 0.001 72.848 72.850
scf_env_do_scf_inner_loop 99 6.5 0.005 0.024 67.015 67.016
dbcsr_multiply_generic 2055 12.4 0.109 0.114 53.165 53.538
qs_scf_new_mos 99 7.5 0.000 0.001 49.677 49.817
qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.676 49.816
ot_scf_mini 99 9.5 0.002 0.003 47.233 47.313
multiply_cannon 2055 13.4 0.174 0.181 43.090 43.995
multiply_cannon_loop 2055 14.4 1.540 1.574 42.050 42.977
velocity_verlet 10 3.0 0.021 0.041 42.880 42.881
ot_mini 99 10.5 0.001 0.001 28.722 28.826
qs_ot_get_derivative 99 11.5 0.001 0.001 21.833 21.922
multiply_cannon_multrec 49320 15.4 12.084 12.917 17.295 18.141
rebuild_ks_matrix 110 8.3 0.000 0.001 14.618 14.833
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.617 14.832
mp_waitall_1 220248 16.4 12.063 13.275 12.063 13.275
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.849 13.041
multiply_cannon_sync_h2d 49320 15.4 9.902 10.743 9.902 10.743
qs_ot_get_p 110 10.4 0.001 0.007 9.896 10.069
multiply_cannon_metrocomm3 49320 15.4 0.078 0.084 7.117 8.398
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.385 7.908
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.170 7.685
apply_single 110 13.6 0.000 0.001 7.170 7.685
qs_ot_get_derivative_diag 47 12.0 0.001 0.002 7.181 7.244
sum_up_and_integrate 110 10.3 0.036 0.043 7.150 7.161
init_scf_run 11 5.9 0.000 0.001 7.140 7.140
scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.139 7.140
integrate_v_rspace 110 11.3 0.002 0.003 7.114 7.133
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.461 6.609
calculate_rho_elec 110 8.6 0.020 0.024 6.461 6.608
ot_diis_step 99 11.5 0.005 0.006 6.580 6.580
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.522 6.553
mp_sum_l 6514 12.8 5.442 6.356 5.442 6.356
init_scf_loop 11 6.9 0.000 0.002 5.799 5.799
cp_dbcsr_syevd 48 12.0 0.003 0.003 5.479 5.479
dbcsr_mm_accdrv_process 87628 16.1 2.104 2.225 5.092 5.427
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.958 4.960
cp_fm_redistribute_end 48 14.0 4.325 4.930 4.329 4.931
cp_fm_diag_elpa_base 48 14.0 0.595 4.785 0.599 4.814
make_m2s 4110 13.4 0.062 0.068 4.185 4.278
rs_pw_transfer 902 11.9 0.012 0.014 4.034 4.205
make_images 4110 14.4 0.179 0.193 4.087 4.181
wfi_extrapolate 11 7.9 0.001 0.001 4.086 4.086
calculate_dm_sparse 110 9.5 0.000 0.001 3.908 4.018
multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 2.894 3.892
density_rs2pw 110 9.6 0.004 0.004 3.576 3.767
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.680 3.685
prepare_preconditioner 11 7.9 0.000 0.000 3.582 3.610
make_preconditioner 11 8.9 0.000 0.002 3.582 3.610
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.370 3.430
grid_integrate_task_list 110 12.3 3.250 3.423 3.250 3.423
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.347 3.400
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.261 3.333
pw_transfer 1331 11.6 0.054 0.064 3.121 3.188
fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.034 3.104
calculate_first_density_matrix 1 7.0 0.000 0.002 2.961 2.967
potential_pw2rs 110 12.3 0.006 0.007 2.778 2.801
jit_kernel_multiply 13 15.9 2.699 2.734 2.699 2.734
fft3d_ps 1111 14.6 0.752 0.838 2.572 2.630
fft_wrap_pw1pw2_140 451 13.1 0.168 0.189 2.513 2.585
mp_alltoall_d11v 2046 13.8 2.111 2.463 2.111 2.463
acc_transpose_blocks 49320 15.4 0.223 0.234 2.236 2.306
grid_collocate_task_list 110 9.6 2.086 2.238 2.086 2.238
mp_sum_d 3879 11.9 1.563 2.095 1.563 2.095
mp_waitany 14300 13.8 1.812 1.972 1.812 1.972
cp_fm_cholesky_invert 11 10.9 1.958 1.962 1.958 1.962
make_images_data 4110 15.4 0.043 0.046 1.828 1.949
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.912 1.943
hybrid_alltoall_any 4261 16.3 0.082 0.477 1.581 1.813
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.743 1.782
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.867000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.090909, yerr=2.065058
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 586.317824E+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 3521 65587.
MP_Allreduce 9839 562.
MP_Sync 100
MP_Alltoall 1717 1773891.
MP_SendRecv 10340 26400.
MP_ISendRecv 10340 26400.
MP_Wait 22352
MP_comm_split 48
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 0.015 0.040 69.228 69.229
qs_mol_dyn_low 1 2.0 0.003 0.004 68.998 69.017
qs_forces 11 3.9 0.002 0.002 68.918 68.921
qs_energies 11 4.9 0.001 0.002 65.621 65.627
scf_env_do_scf 11 5.9 0.000 0.001 56.998 57.001
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.085 49.085
dbcsr_multiply_generic 2055 12.4 0.115 0.120 37.938 38.205
velocity_verlet 10 3.0 0.001 0.002 36.472 36.475
qs_scf_new_mos 99 7.5 0.001 0.001 32.998 33.142
qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.998 33.141
multiply_cannon 2055 13.4 0.222 0.247 31.114 32.259
ot_scf_mini 99 9.5 0.003 0.003 31.330 31.463
multiply_cannon_loop 2055 14.4 0.924 0.952 29.778 30.588
ot_mini 99 10.5 0.001 0.001 18.356 18.522
multiply_cannon_multrec 24660 15.4 7.577 9.677 13.802 16.105
rebuild_ks_matrix 110 8.3 0.000 0.001 13.798 13.974
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 13.797 13.973
qs_ot_get_derivative 99 11.5 0.001 0.002 12.500 12.638
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.191 12.347
mp_waitall_1 176588 16.5 7.876 10.241 7.876 10.241
multiply_cannon_sync_h2d 24660 15.4 7.039 8.237 7.039 8.237
multiply_cannon_metrocomm3 24660 15.4 0.069 0.072 5.277 8.057
init_scf_loop 11 6.9 0.000 0.000 7.872 7.873
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.564 7.303
apply_single 110 13.6 0.000 0.001 6.564 7.303
sum_up_and_integrate 110 10.3 0.052 0.060 6.650 6.676
integrate_v_rspace 110 11.3 0.002 0.002 6.598 6.627
qs_ot_get_p 110 10.4 0.001 0.001 6.299 6.469
dbcsr_mm_accdrv_process 52282 16.1 4.729 5.533 6.068 6.329
init_scf_run 11 5.9 0.000 0.001 6.216 6.216
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.216 6.216
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.878 5.893
calculate_rho_elec 110 8.6 0.039 0.047 5.877 5.893
prepare_preconditioner 11 7.9 0.000 0.000 5.796 5.828
make_preconditioner 11 8.9 0.000 0.000 5.796 5.828
ot_diis_step 99 11.5 0.010 0.010 5.804 5.804
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.366 5.545
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.680 5.439
make_m2s 4110 13.4 0.057 0.060 4.288 4.729
make_images 4110 14.4 0.400 0.445 4.178 4.616
qs_ot_p2m_diag 48 11.0 0.028 0.043 4.308 4.335
cp_dbcsr_syevd 48 12.0 0.003 0.004 3.859 3.860
pw_transfer 1331 11.6 0.066 0.071 3.384 3.534
wfi_extrapolate 11 7.9 0.001 0.001 3.531 3.531
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.277 3.428
grid_integrate_task_list 110 12.3 3.134 3.330 3.134 3.330
density_rs2pw 110 9.6 0.004 0.004 3.159 3.318
rs_pw_transfer 902 11.9 0.012 0.013 3.091 3.318
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.239 3.305
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.286 3.289
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.284 3.285
cp_fm_redistribute_end 48 14.0 2.455 3.256 2.457 3.256
cp_fm_diag_elpa_base 48 14.0 0.764 3.104 0.795 3.192
calculate_dm_sparse 110 9.5 0.001 0.001 3.021 3.053
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.914 2.979
fft_wrap_pw1pw2_140 451 13.1 0.199 0.217 2.721 2.869
make_images_data 4110 15.4 0.047 0.050 2.401 2.839
hybrid_alltoall_any 4261 16.3 0.102 0.444 2.103 2.813
fft3d_ps 1111 14.6 1.073 1.268 2.637 2.770
cp_fm_cholesky_invert 11 10.9 2.706 2.713 2.706 2.713
calculate_first_density_matrix 1 7.0 0.000 0.000 2.588 2.591
mp_sum_l 6514 12.8 1.917 2.590 1.917 2.590
potential_pw2rs 110 12.3 0.008 0.008 2.505 2.533
jit_kernel_multiply 12 16.4 0.988 2.336 0.988 2.336
grid_collocate_task_list 110 9.6 2.119 2.253 2.119 2.253
mp_alltoall_d11v 2046 13.8 1.851 2.195 1.851 2.195
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.978 2.002
multiply_cannon_metrocomm4 22605 15.4 0.072 0.077 0.785 1.945
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.877 1.880
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.770 1.787
mp_irecv_dv 57340 16.2 0.664 1.732 0.664 1.732
mp_allgather_i34 2055 14.4 0.666 1.725 0.666 1.725
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.587 1.600
acc_transpose_blocks 24660 15.4 0.107 0.110 1.524 1.552
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.370 1.476
dbcsr_complete_redistribute 325 12.2 0.250 0.302 1.196 1.471
cp_fm_cholesky_decompose 22 10.9 1.439 1.446 1.439 1.446
mp_sum_d 3879 11.9 0.950 1.397 0.950 1.397
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.229000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.090909, yerr=6.515081
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 659.398656E+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 3521 65578.
MP_Allreduce 9838 559.
MP_Sync 100
MP_Alltoall 1496 4511006.
MP_SendRecv 6820 27424.
MP_ISendRecv 6820 27424.
MP_Wait 25498
MP_comm_split 48
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 0.033 0.073 60.853 60.854
qs_mol_dyn_low 1 2.0 0.003 0.003 60.492 60.502
qs_forces 11 3.9 0.002 0.002 60.409 60.413
qs_energies 11 4.9 0.003 0.011 57.238 57.245
scf_env_do_scf 11 5.9 0.001 0.001 48.932 48.932
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.920 39.921
velocity_verlet 10 3.0 0.004 0.005 32.945 32.947
dbcsr_multiply_generic 2055 12.4 0.109 0.113 28.719 28.988
qs_scf_new_mos 99 7.5 0.001 0.001 25.330 25.434
qs_scf_loop_do_ot 99 8.5 0.001 0.002 25.329 25.434
ot_scf_mini 99 9.5 0.002 0.003 24.095 24.203
multiply_cannon 2055 13.4 0.212 0.224 22.223 23.424
multiply_cannon_loop 2055 14.4 0.613 0.628 20.971 22.053
ot_mini 99 10.5 0.001 0.001 13.822 13.939
rebuild_ks_matrix 110 8.3 0.000 0.000 12.250 12.391
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.249 12.391
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.825 10.952
multiply_cannon_multrec 16440 15.4 3.913 5.025 9.718 10.672
mp_waitall_1 139946 16.5 7.079 9.904 7.079 9.904
qs_ot_get_derivative 99 11.5 0.001 0.001 9.378 9.488
init_scf_loop 11 6.9 0.000 0.001 8.975 8.975
prepare_preconditioner 11 7.9 0.000 0.000 7.111 7.130
make_preconditioner 11 8.9 0.000 0.001 7.111 7.130
multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.316 7.118
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.462 6.816
sum_up_and_integrate 110 10.3 0.060 0.061 6.480 6.494
integrate_v_rspace 110 11.3 0.002 0.003 6.420 6.434
init_scf_run 11 5.9 0.000 0.001 5.818 5.818
scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.817 5.818
dbcsr_mm_accdrv_process 34862 16.1 4.646 5.337 5.660 5.773
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.604 5.615
calculate_rho_elec 110 8.6 0.058 0.058 5.603 5.615
qs_ot_get_p 110 10.4 0.001 0.001 5.458 5.597
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.923 5.389
apply_single 110 13.6 0.000 0.000 4.923 5.389
make_m2s 4110 13.4 0.050 0.052 4.224 4.562
make_images 4110 14.4 0.394 0.514 4.107 4.445
ot_diis_step 99 11.5 0.010 0.011 4.404 4.404
multiply_cannon_sync_h2d 16440 15.4 3.694 4.286 3.694 4.286
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.167 3.797
qs_ot_p2m_diag 48 11.0 0.042 0.044 3.721 3.726
grid_integrate_task_list 110 12.3 3.190 3.421 3.190 3.421
cp_dbcsr_syevd 48 12.0 0.004 0.004 3.373 3.373
pw_transfer 1331 11.6 0.065 0.072 3.212 3.220
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.106 3.117
density_rs2pw 110 9.6 0.004 0.004 2.876 3.093
rs_pw_transfer 902 11.9 0.011 0.012 2.829 3.064
wfi_extrapolate 11 7.9 0.001 0.001 3.006 3.007
cp_fm_cholesky_invert 11 10.9 2.859 2.865 2.859 2.865
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.843 2.844
make_images_data 4110 15.4 0.043 0.048 2.395 2.826
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.810 2.812
hybrid_alltoall_any 4261 16.3 0.105 0.373 2.132 2.791
cp_fm_redistribute_end 48 14.0 1.755 2.782 1.757 2.783
cp_fm_diag_elpa_base 48 14.0 0.964 2.627 1.021 2.730
calculate_first_density_matrix 1 7.0 0.001 0.004 2.725 2.727
fft_wrap_pw1pw2_140 451 13.1 0.209 0.212 2.614 2.624
calculate_dm_sparse 110 9.5 0.001 0.001 2.577 2.609
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.466 2.530
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.468 2.513
fft3d_ps 1111 14.6 1.063 1.075 2.422 2.433
multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.867 2.403
grid_collocate_task_list 110 9.6 2.179 2.348 2.179 2.348
mp_sum_l 6514 12.8 1.658 2.344 1.658 2.344
potential_pw2rs 110 12.3 0.010 0.010 2.303 2.311
mp_irecv_dv 48980 15.7 0.798 2.274 0.798 2.274
mp_alltoall_d11v 2046 13.8 1.861 2.042 1.861 2.042
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.016 2.021
dbcsr_complete_redistribute 325 12.2 0.332 0.364 1.527 1.978
jit_kernel_multiply 10 16.4 0.622 1.951 0.622 1.951
cp_fm_upper_to_full 70 13.6 1.377 1.842 1.377 1.842
cp_fm_cholesky_decompose 22 10.9 1.716 1.743 1.716 1.743
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.625 1.641
mp_allgather_i34 2055 14.4 0.576 1.583 0.576 1.583
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.524 1.536
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.365 1.485
copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.999 1.450
mp_waitany 17072 13.8 1.188 1.367 1.188 1.367
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.308 1.316
acc_transpose_blocks 16440 15.4 0.069 0.071 1.213 1.226
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.854000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.000000, yerr=8.399134
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 730.095616E+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 3521 65576.
MP_Allreduce 9838 600.
MP_Sync 100
MP_Alltoall 1496 5863162.
MP_SendRecv 5060 43184.
MP_ISendRecv 5060 43184.
MP_Wait 20042
MP_comm_split 48
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 0.103 0.204 66.254 66.255
qs_mol_dyn_low 1 2.0 0.003 0.005 65.458 65.467
qs_forces 11 3.9 0.002 0.002 65.388 65.389
qs_energies 11 4.9 0.007 0.027 61.980 61.985
scf_env_do_scf 11 5.9 0.004 0.026 52.862 52.868
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.891 40.892
velocity_verlet 10 3.0 0.001 0.002 36.700 36.702
dbcsr_multiply_generic 2055 12.4 0.131 0.188 29.725 30.022
qs_scf_new_mos 99 7.5 0.001 0.001 26.493 26.598
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.493 26.598
ot_scf_mini 99 9.5 0.003 0.003 24.869 24.969
multiply_cannon 2055 13.4 0.244 0.263 22.665 23.444
multiply_cannon_loop 2055 14.4 0.882 0.898 21.135 21.823
ot_mini 99 10.5 0.001 0.001 14.325 14.427
multiply_cannon_multrec 24660 15.4 4.222 6.846 12.625 13.652
rebuild_ks_matrix 110 8.3 0.000 0.000 12.041 12.132
qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.047 12.041 12.132
init_scf_loop 11 6.9 0.007 0.050 11.928 11.934
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.681 10.762
qs_ot_get_derivative 99 11.5 0.001 0.002 10.172 10.265
prepare_preconditioner 11 7.9 0.000 0.000 10.039 10.056
make_preconditioner 11 8.9 0.000 0.002 10.039 10.056
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.289 9.740
dbcsr_mm_accdrv_process 52304 16.0 6.813 8.718 8.257 9.217
mp_waitall_1 121746 16.5 4.465 6.596 4.465 6.596
sum_up_and_integrate 110 10.3 0.068 0.071 6.380 6.392
integrate_v_rspace 110 11.3 0.003 0.003 6.311 6.328
init_scf_run 11 5.9 0.000 0.001 6.088 6.089
scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.088 6.089
make_m2s 4110 13.4 0.060 0.063 5.428 5.872
make_images 4110 14.4 0.582 0.698 5.287 5.730
qs_ot_get_p 110 10.4 0.001 0.001 5.549 5.668
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.603 5.611
calculate_rho_elec 110 8.6 0.077 0.081 5.602 5.611
cp_fm_upper_to_full 70 13.8 3.253 4.629 3.253 4.629
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.033 4.124
apply_single 110 13.6 0.000 0.000 4.033 4.123
ot_diis_step 99 11.5 0.011 0.011 4.110 4.110
dbcsr_complete_redistribute 325 12.2 0.447 0.565 2.759 3.910
qs_ot_p2m_diag 48 11.0 0.054 0.063 3.775 3.790
grid_integrate_task_list 110 12.3 3.276 3.372 3.276 3.372
copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.216 3.368
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.277 3.322
multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.594 3.320
multiply_cannon_sync_h2d 24660 15.4 3.188 3.311 3.188 3.311
pw_transfer 1331 11.6 0.065 0.072 3.285 3.309
cp_dbcsr_syevd 48 12.0 0.004 0.004 3.296 3.296
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.179 3.205
make_images_data 4110 15.4 0.047 0.051 2.682 3.134
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.097 3.099
hybrid_alltoall_any 4261 16.3 0.120 0.458 2.360 3.071
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.009 3.057
calculate_first_density_matrix 1 7.0 0.001 0.003 3.043 3.046
wfi_extrapolate 11 7.9 0.001 0.001 2.956 2.956
density_rs2pw 110 9.6 0.004 0.004 2.779 2.950
calculate_dm_sparse 110 9.5 0.001 0.001 2.906 2.935
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.741 2.857
mp_alltoall_i22 605 13.7 1.684 2.840 1.684 2.840
cp_fm_cholesky_invert 11 10.9 2.816 2.825 2.816 2.825
rs_pw_transfer 902 11.9 0.010 0.011 2.558 2.777
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.769 2.771
cp_fm_redistribute_end 48 14.0 1.385 2.743 1.386 2.744
cp_fm_diag_elpa_base 48 14.0 1.277 2.611 1.355 2.719
fft_wrap_pw1pw2_140 451 13.1 0.201 0.212 2.669 2.699
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.629 2.671
fft3d_ps 1111 14.6 1.063 1.099 2.481 2.496
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.491 2.493
grid_collocate_task_list 110 9.6 2.220 2.377 2.220 2.377
jit_kernel_multiply 12 15.8 1.110 2.184 1.110 2.184
potential_pw2rs 110 12.3 0.012 0.013 2.154 2.164
mp_alltoall_d11v 2046 13.8 1.790 1.936 1.790 1.936
cp_fm_cholesky_decompose 22 10.9 1.708 1.755 1.708 1.755
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.698 1.737
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.605 1.731
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.632 1.642
mp_sum_l 6514 12.8 0.974 1.630 0.974 1.630
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.518 1.536
acc_transpose_blocks 24660 15.4 0.104 0.107 1.507 1.536
qs_env_update_s_mstruct 11 6.9 0.038 0.060 1.375 1.521
mp_waitany 13376 13.8 1.162 1.453 1.162 1.453
mp_sum_d 3877 11.9 0.940 1.444 0.940 1.444
multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.843 1.431
mp_irecv_dv 62702 16.1 0.746 1.350 0.746 1.350
mp_allgather_i34 2055 14.4 0.634 1.327 0.634 1.327
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.255000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=689.636364, yerr=8.772610
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 835.956736E+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 3521 65574.
MP_Allreduce 9838 640.
MP_Sync 100
MP_Alltoall 1496 8504061.
MP_SendRecv 3300 54848.
MP_ISendRecv 3300 54848.
MP_Wait 13926
MP_comm_split 48
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 0.054 0.089 55.510 55.510
qs_mol_dyn_low 1 2.0 0.003 0.004 55.013 55.022
qs_forces 11 3.9 0.002 0.002 54.943 54.944
qs_energies 11 4.9 0.002 0.004 51.349 51.354
scf_env_do_scf 11 5.9 0.000 0.001 42.615 42.615
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.620 34.621
velocity_verlet 10 3.0 0.001 0.002 30.872 30.875
dbcsr_multiply_generic 2055 12.4 0.110 0.111 23.084 23.213
qs_scf_new_mos 99 7.5 0.001 0.001 20.531 20.592
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.530 20.591
ot_scf_mini 99 9.5 0.002 0.002 19.280 19.332
multiply_cannon 2055 13.4 0.250 0.259 17.518 18.785
multiply_cannon_loop 2055 14.4 0.319 0.334 16.164 16.410
rebuild_ks_matrix 110 8.3 0.000 0.000 11.510 11.552
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.509 11.551
ot_mini 99 10.5 0.001 0.001 10.597 10.641
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.257 10.293
multiply_cannon_multrec 8220 15.4 3.279 4.743 7.496 8.804
mp_waitall_1 103326 16.6 6.304 8.012 6.304 8.012
init_scf_loop 11 6.9 0.000 0.000 7.948 7.950
qs_ot_get_derivative 99 11.5 0.001 0.001 6.743 6.794
prepare_preconditioner 11 7.9 0.000 0.000 6.250 6.257
make_preconditioner 11 8.9 0.000 0.000 6.250 6.257
sum_up_and_integrate 110 10.3 0.079 0.081 6.212 6.224
integrate_v_rspace 110 11.3 0.003 0.003 6.133 6.146
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.801 5.870
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.587 5.603
calculate_rho_elec 110 8.6 0.115 0.115 5.586 5.603
init_scf_run 11 5.9 0.000 0.001 5.559 5.559
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.559 5.559
dbcsr_mm_accdrv_process 17442 15.9 2.845 3.833 4.086 5.013
qs_ot_get_p 110 10.4 0.001 0.001 4.765 4.816
multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.167 4.600
make_m2s 4110 13.4 0.039 0.040 4.275 4.547
make_images 4110 14.4 0.639 0.691 4.145 4.416
ot_diis_step 99 11.5 0.012 0.012 3.830 3.831
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.746 3.786
apply_single 110 13.6 0.000 0.000 3.746 3.785
grid_integrate_task_list 110 12.3 3.343 3.547 3.343 3.547
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.413 3.418
pw_transfer 1331 11.6 0.065 0.069 3.254 3.267
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.147 3.164
cp_dbcsr_syevd 48 12.0 0.004 0.004 3.109 3.109
cp_fm_cholesky_invert 11 10.9 3.037 3.041 3.037 3.041
multiply_cannon_sync_h2d 8220 15.4 2.900 3.040 2.900 3.040
make_images_data 4110 15.4 0.038 0.043 2.427 2.887
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.800 2.802
density_rs2pw 110 9.6 0.004 0.004 2.644 2.780
calculate_first_density_matrix 1 7.0 0.000 0.000 2.771 2.772
hybrid_alltoall_any 4261 16.3 0.200 0.867 2.350 2.738
fft_wrap_pw1pw2_140 451 13.1 0.212 0.215 2.693 2.710
wfi_extrapolate 11 7.9 0.001 0.001 2.701 2.702
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.681 2.682
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.600 2.601
cp_fm_redistribute_end 48 14.0 0.661 2.576 0.665 2.577
cp_fm_diag_elpa_base 48 14.0 1.728 2.392 1.904 2.550
calculate_dm_sparse 110 9.5 0.001 0.001 2.472 2.516
grid_collocate_task_list 110 9.6 2.324 2.514 2.324 2.514
fft3d_ps 1111 14.6 1.119 1.161 2.404 2.429
rs_pw_transfer 902 11.9 0.010 0.010 2.219 2.374
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.190 2.203
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 1.980
potential_pw2rs 110 12.3 0.015 0.016 1.958 1.971
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.896 1.919
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.860 1.889
mp_alltoall_d11v 2046 13.8 1.690 1.888 1.690 1.888
dbcsr_complete_redistribute 325 12.2 0.694 0.833 1.732 1.832
cp_fm_cholesky_decompose 22 10.9 1.728 1.746 1.728 1.746
jit_kernel_multiply 10 15.7 0.928 1.732 0.928 1.732
qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.520 1.645
mp_allgather_i34 2055 14.4 0.540 1.636 0.540 1.636
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.583 1.589
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.430 1.440
qs_create_task_list 11 7.9 0.000 0.001 1.221 1.320
generate_qs_task_list 11 8.9 0.380 0.447 1.220 1.320
multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.480 1.310
mp_irecv_dv 24056 15.7 0.457 1.268 0.457 1.268
multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 0.826 1.241
mp_waitany 9240 13.8 1.079 1.237 1.079 1.237
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.139 1.170
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.069 1.150
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.510000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=778.909091, yerr=14.311182
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 1.355981E+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 67104.
MP_Allreduce 9672 819.
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 0.019 0.040 86.622 86.622
qs_mol_dyn_low 1 2.0 0.003 0.004 86.244 86.252
qs_forces 11 3.9 0.013 0.026 86.174 86.175
qs_energies 11 4.9 0.007 0.012 82.135 82.148
scf_env_do_scf 11 5.9 0.001 0.001 71.968 71.969
velocity_verlet 10 3.0 0.004 0.005 55.237 55.243
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.393 43.396
dbcsr_multiply_generic 2055 12.4 0.126 0.128 28.968 29.046
init_scf_loop 11 6.9 0.000 0.000 28.502 28.508
qs_scf_new_mos 99 7.5 0.001 0.001 26.793 26.816
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.792 26.816
prepare_preconditioner 11 7.9 0.000 0.000 26.553 26.559
make_preconditioner 11 8.9 0.000 0.000 26.553 26.559
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.792 26.026
ot_scf_mini 99 9.5 0.002 0.002 24.994 25.014
multiply_cannon 2055 13.4 0.346 0.360 21.640 22.373
multiply_cannon_loop 2055 14.4 0.340 0.346 19.829 20.262
cp_fm_upper_to_full 70 14.2 12.564 18.044 12.564 18.044
ot_mini 99 10.5 0.001 0.001 13.852 13.870
rebuild_ks_matrix 110 8.3 0.001 0.001 13.205 13.244
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.204 13.243
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.020 12.055
dbcsr_complete_redistribute 325 12.2 1.043 1.071 7.416 10.567
multiply_cannon_multrec 8220 15.4 4.366 4.567 9.627 9.763
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.356 9.509
qs_ot_get_derivative 99 11.5 0.001 0.001 9.277 9.299
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.745 8.876
mp_alltoall_i22 605 13.7 5.376 8.519 5.376 8.519
mp_waitall_1 84994 16.7 7.734 8.511 7.734 8.511
sum_up_and_integrate 110 10.3 0.151 0.152 6.679 6.695
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.621 6.658
calculate_rho_elec 110 8.6 0.227 0.227 6.620 6.657
integrate_v_rspace 110 11.3 0.004 0.004 6.527 6.542
make_m2s 4110 13.4 0.043 0.044 5.477 5.981
qs_ot_get_p 110 10.4 0.001 0.001 5.881 5.909
init_scf_run 11 5.9 0.000 0.001 5.869 5.869
scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.868 5.869
make_images 4110 14.4 0.878 0.916 5.289 5.792
cp_fm_cholesky_invert 11 10.9 5.583 5.588 5.583 5.588
dbcsr_mm_accdrv_process 11614 15.7 3.367 3.698 5.117 5.418
multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.841 5.305
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.666 5.115
apply_single 110 13.6 0.000 0.000 4.666 5.115
ot_diis_step 99 11.5 0.015 0.015 4.550 4.551
qs_ot_p2m_diag 48 11.0 0.151 0.156 4.284 4.291
multiply_cannon_sync_h2d 8220 15.4 3.951 3.958 3.951 3.958
cp_dbcsr_syevd 48 12.0 0.004 0.004 3.837 3.837
pw_transfer 1331 11.6 0.074 0.074 3.817 3.825
grid_integrate_task_list 110 12.3 3.662 3.711 3.662 3.711
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.701 3.709
hybrid_alltoall_any 4261 16.3 0.256 0.555 2.990 3.688
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.672 3.684
make_images_data 4110 15.4 0.042 0.045 3.000 3.638
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.884 3.333
wfi_extrapolate 11 7.9 0.001 0.001 3.275 3.276
calculate_dm_sparse 110 9.5 0.001 0.001 3.210 3.234
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.232 3.233
cp_fm_diag_elpa_base 48 14.0 2.702 2.896 3.231 3.231
fft_wrap_pw1pw2_140 451 13.1 0.214 0.218 3.170 3.176
density_rs2pw 110 9.6 0.004 0.004 3.080 3.101
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.986 2.990
fft3d_ps 1111 14.6 1.265 1.277 2.911 2.921
grid_collocate_task_list 110 9.6 2.631 2.659 2.631 2.659
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.521 2.536
calculate_first_density_matrix 1 7.0 0.000 0.000 2.485 2.488
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.450 2.466
rs_pw_transfer 902 11.9 0.010 0.011 2.237 2.288
qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.211 2.274
mp_alltoall_d11v 2046 13.8 2.150 2.197 2.150 2.197
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.093 2.175
cp_fm_cholesky_decompose 22 10.9 2.086 2.103 2.086 2.103
potential_pw2rs 110 12.3 0.021 0.021 2.092 2.097
qs_create_task_list 11 7.9 0.011 0.028 1.935 1.979
generate_qs_task_list 11 8.9 0.738 0.792 1.924 1.962
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.824 1.841
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.791 1.795
jit_kernel_multiply 10 15.2 1.547 1.793 1.547 1.793
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.622000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1219.636364, yerr=59.121251
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796573E+12 0.0% 0.0% 100.0%
flops max/rank 1.086553E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499744 0.0% 0.0% 100.0%
number of processed stacks 11851392 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.8
marketing flops 143.508480E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 634.761216E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10258080
MPI messages size (bytes):
total size 4.456715E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.459031E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3542056 94711185408
32768 < size <= 131072 1282176 73356279808
131072 < size <= 4194304 5107038 3151762421624
4194304 < size <= 16777216 259842 1136842803272
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4089 56701.
MP_Allreduce 11263 785.
MP_Sync 168
MP_Alltoall 2210 2550995.
MP_SendRecv 24130 18752.
MP_ISendRecv 24130 18752.
MP_Wait 42150
MP_comm_split 82
MP_ISend 15900 108037.
MP_IRecv 15900 108037.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.030 0.057 202.408 202.410
qs_mol_dyn_low 1 2.0 0.006 0.022 201.747 201.760
qs_forces 11 3.9 0.003 0.003 201.604 201.605
qs_energies 11 4.9 0.002 0.003 196.129 196.144
scf_env_do_scf 11 5.9 0.001 0.001 179.396 179.399
scf_env_do_scf_inner_loop 116 6.6 0.005 0.019 158.470 158.472
dbcsr_multiply_generic 2485 12.5 0.189 0.206 123.457 124.134
velocity_verlet 10 3.0 0.001 0.002 121.202 121.203
qs_scf_new_mos 116 7.6 0.001 0.001 120.168 120.324
qs_scf_loop_do_ot 116 8.6 0.001 0.001 120.167 120.323
ot_scf_mini 116 9.6 0.003 0.003 113.601 113.741
multiply_cannon 2485 13.5 0.232 0.238 100.124 101.722
multiply_cannon_loop 2485 14.5 2.083 2.154 97.950 99.802
ot_mini 116 10.6 0.001 0.001 65.370 65.489
multiply_cannon_multrec 59640 15.5 32.865 34.497 41.495 43.400
qs_ot_get_derivative 116 11.6 0.001 0.001 40.772 40.883
rebuild_ks_matrix 127 8.3 0.001 0.001 32.908 33.121
qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 32.907 33.120
mp_waitall_1 264810 16.5 27.896 30.797 27.896 30.797
qs_ks_update_qs_env 127 7.6 0.001 0.001 29.595 29.783
multiply_cannon_sync_h2d 59640 15.5 27.143 28.438 27.143 28.438
qs_ot_get_p 127 10.4 0.001 0.001 26.594 26.787
apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.113 24.938
apply_single 127 13.6 0.001 0.001 24.113 24.938
ot_diis_step 116 11.6 0.007 0.008 24.226 24.228
init_scf_loop 11 6.9 0.000 0.001 20.850 20.851
qs_ot_p2m_diag 82 11.4 0.076 0.090 19.855 19.945
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 18.924 19.084
multiply_cannon_metrocomm3 59640 15.5 0.114 0.119 15.445 17.299
cp_dbcsr_syevd 82 12.4 0.004 0.005 17.246 17.248
prepare_preconditioner 11 7.9 0.000 0.000 16.235 16.284
make_preconditioner 11 8.9 0.000 0.000 16.235 16.284
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.442 15.588
cp_fm_diag_elpa 82 13.4 0.000 0.000 14.352 14.358
make_m2s 4970 13.5 0.105 0.112 13.873 14.326
cp_fm_redistribute_end 82 14.4 11.347 14.279 11.358 14.283
make_images 4970 14.5 0.398 0.417 13.691 14.151
cp_fm_diag_elpa_base 82 14.4 2.880 13.901 2.911 14.017
sum_up_and_integrate 127 10.3 0.089 0.107 13.878 13.892
integrate_v_rspace 127 11.3 0.003 0.004 13.789 13.809
qs_rho_update_rho_low 127 7.7 0.001 0.001 12.537 12.658
calculate_rho_elec 127 8.7 0.044 0.063 12.537 12.657
init_scf_run 11 5.9 0.000 0.001 12.555 12.555
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.555 12.555
mp_sum_l 7804 13.0 8.195 9.492 8.195 9.492
cp_fm_cholesky_invert 11 10.9 9.185 9.193 9.185 9.193
wfi_extrapolate 11 7.9 0.001 0.001 9.012 9.013
dbcsr_mm_accdrv_process 123452 16.2 3.299 3.453 8.196 8.764
calculate_dm_sparse 127 9.5 0.001 0.001 8.483 8.566
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.984 8.103
qs_ot_get_orbitals 116 10.6 0.001 0.001 7.788 7.884
make_images_data 4970 15.5 0.066 0.071 6.787 7.760
grid_integrate_task_list 127 12.3 7.089 7.487 7.089 7.487
multiply_cannon_metrocomm1 59640 15.5 0.087 0.091 5.853 7.413
hybrid_alltoall_any 5155 16.4 0.287 2.232 5.944 7.248
density_rs2pw 127 9.7 0.006 0.007 6.422 7.094
pw_transfer 1535 11.6 0.074 0.104 6.728 7.010
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.789 6.797
fft_wrap_pw1pw2 1281 12.7 0.010 0.013 6.526 6.781
rs_pw_transfer 1038 11.9 0.017 0.020 5.680 6.366
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.848 5.968
fft_wrap_pw1pw2_140 519 13.2 0.441 0.506 5.531 5.696
fft3d_ps 1281 14.7 2.078 2.552 5.331 5.523
mp_alltoall_d11v 2401 14.1 4.158 5.417 4.158 5.417
grid_collocate_task_list 127 9.7 4.688 5.088 4.688 5.088
cp_fm_cholesky_decompose 22 10.9 4.834 4.848 4.834 4.848
potential_pw2rs 127 12.3 0.009 0.010 4.429 4.448
mp_sum_d 4444 12.2 3.585 4.159 3.585 4.159
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.410000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.818182, yerr=8.122004
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/16/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 2.183246E+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 5975232 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.7
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 828.452864E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100942E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703955E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70860 2317615104
32768 < size <= 131072 722992 55511613440
131072 < size <= 4194304 1375664 1398181724160
4194304 < size <= 16777216 154704 1463834332048
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4075 57341.
MP_Allreduce 11227 947.
MP_Sync 170
MP_Alltoall 1969 5800847.
MP_SendRecv 12032 47072.
MP_ISendRecv 12032 47072.
MP_Wait 25916
MP_comm_split 83
MP_ISend 11748 212467.
MP_IRecv 11748 212467.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.061 193.000 193.000
qs_mol_dyn_low 1 2.0 0.003 0.004 192.521 192.534
qs_forces 11 3.9 0.003 0.003 192.410 192.411
qs_energies 11 4.9 0.013 0.024 185.643 185.655
scf_env_do_scf 11 5.9 0.001 0.001 169.088 169.098
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 134.905 134.908
velocity_verlet 10 3.0 0.022 0.033 121.403 121.404
dbcsr_multiply_generic 2507 12.6 0.190 0.214 98.324 99.557
qs_scf_new_mos 117 7.6 0.001 0.001 96.155 96.571
qs_scf_loop_do_ot 117 8.6 0.001 0.002 96.155 96.570
ot_scf_mini 117 9.6 0.004 0.005 91.290 91.673
multiply_cannon 2507 13.6 0.480 0.541 77.876 82.520
multiply_cannon_loop 2507 14.6 1.248 1.285 74.443 76.780
ot_mini 117 10.6 0.001 0.001 50.320 50.750
mp_waitall_1 214728 16.6 24.879 39.844 24.879 39.844
multiply_cannon_multrec 30084 15.6 22.072 26.554 31.688 36.456
init_scf_loop 11 6.9 0.000 0.002 34.086 34.093
rebuild_ks_matrix 128 8.3 0.001 0.001 32.974 33.435
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 32.974 33.434
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.698 30.137
prepare_preconditioner 11 7.9 0.000 0.000 29.689 29.745
make_preconditioner 11 8.9 0.000 0.001 29.689 29.745
multiply_cannon_metrocomm3 30084 15.6 0.094 0.099 15.915 29.139
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.375 28.898
qs_ot_get_derivative 117 11.6 0.001 0.002 28.151 28.512
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.135 23.315
apply_single 128 13.6 0.001 0.001 22.135 23.314
qs_ot_get_p 128 10.4 0.001 0.002 22.490 22.961
ot_diis_step 117 11.6 0.014 0.015 21.983 21.985
multiply_cannon_sync_h2d 30084 15.6 19.404 21.509 19.404 21.509
qs_ot_p2m_diag 83 11.4 0.187 0.215 17.638 17.673
cp_fm_cholesky_invert 11 10.9 17.470 17.483 17.470 17.483
cp_dbcsr_syevd 83 12.4 0.006 0.006 16.416 16.417
make_m2s 5014 13.6 0.091 0.096 14.584 16.232
make_images 5014 14.6 1.160 1.342 14.372 16.017
sum_up_and_integrate 128 10.3 0.116 0.132 14.440 14.476
integrate_v_rspace 128 11.3 0.003 0.003 14.323 14.364
cp_fm_diag_elpa 83 13.4 0.000 0.001 13.176 13.188
cp_fm_redistribute_end 83 14.4 7.694 13.102 7.709 13.106
cp_fm_diag_elpa_base 83 14.4 5.150 12.543 5.375 12.934
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.885 12.915
calculate_rho_elec 128 8.7 0.087 0.105 12.884 12.914
init_scf_run 11 5.9 0.000 0.001 11.739 11.741
scf_env_initial_rho_setup 11 6.9 0.002 0.003 11.739 11.740
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.086 11.373
make_images_data 5014 15.6 0.065 0.071 8.732 10.658
multiply_cannon_metrocomm4 27577 15.6 0.095 0.108 3.723 10.456
mp_irecv_dv 69486 16.3 3.533 10.078 3.533 10.078
hybrid_alltoall_any 5200 16.5 0.341 1.494 7.374 10.002
dbcsr_mm_accdrv_process 62242 16.2 4.448 5.170 9.078 9.682
wfi_extrapolate 11 7.9 0.001 0.001 8.425 8.425
pw_transfer 1547 11.6 0.085 0.100 7.750 7.822
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.525 7.602
grid_integrate_task_list 128 12.3 7.152 7.596 7.152 7.596
cp_fm_cholesky_decompose 22 10.9 7.328 7.425 7.328 7.425
density_rs2pw 128 9.7 0.006 0.007 6.738 7.257
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.254 6.978
calculate_dm_sparse 128 9.5 0.001 0.001 6.559 6.682
fft_wrap_pw1pw2_140 523 13.2 0.470 0.509 6.491 6.572
rs_pw_transfer 1046 11.9 0.014 0.016 5.753 6.247
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.204 6.212
mp_sum_l 7870 13.0 4.098 6.036 4.098 6.036
fft3d_ps 1291 14.7 2.779 2.943 5.893 5.933
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.457 5.523
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.338 5.488
grid_collocate_task_list 128 9.7 4.912 5.427 4.912 5.427
mp_allgather_i34 2507 14.6 2.003 5.171 2.003 5.171
potential_pw2rs 128 12.3 0.014 0.016 4.966 4.993
mp_alltoall_d11v 2415 14.1 4.062 4.814 4.062 4.814
mp_sum_d 4455 12.2 2.770 4.084 2.770 4.084
dbcsr_complete_redistribute 395 12.7 0.776 0.857 3.210 4.047
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.000000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.000000, yerr=2.558409
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/17/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 2.928533E+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 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 968.658944E+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 931531265168
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4103 56951.
MP_Allreduce 11296 984.
MP_Sync 170
MP_Alltoall 1712 9388896.
MP_SendRecv 7936 75008.
MP_ISendRecv 7936 75008.
MP_Wait 21820
MP_comm_split 83
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 0.043 0.055 180.549 180.550
qs_mol_dyn_low 1 2.0 0.003 0.006 179.969 179.982
qs_forces 11 3.9 0.003 0.003 179.873 179.878
qs_energies 11 4.9 0.013 0.029 173.325 173.338
scf_env_do_scf 11 5.9 0.001 0.002 157.582 157.583
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 121.111 121.112
velocity_verlet 10 3.0 0.001 0.002 115.421 115.423
qs_scf_new_mos 117 7.6 0.001 0.001 84.050 84.356
qs_scf_loop_do_ot 117 8.6 0.001 0.002 84.049 84.355
dbcsr_multiply_generic 2507 12.6 0.182 0.187 82.148 83.249
ot_scf_mini 117 9.6 0.004 0.004 79.906 80.229
multiply_cannon 2507 13.6 0.501 0.524 62.197 66.342
multiply_cannon_loop 2507 14.6 0.853 0.886 58.798 61.245
ot_mini 117 10.6 0.001 0.001 43.236 43.567
init_scf_loop 11 6.9 0.001 0.004 36.357 36.358
mp_waitall_1 170520 16.6 25.128 34.782 25.128 34.782
prepare_preconditioner 11 7.9 0.000 0.000 32.300 32.345
make_preconditioner 11 8.9 0.000 0.001 32.300 32.345
make_full_inverse_cholesky 11 9.9 0.000 0.000 29.962 31.317
rebuild_ks_matrix 128 8.3 0.001 0.001 30.336 30.784
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 30.336 30.784
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.403 27.814
multiply_cannon_multrec 20056 15.6 13.362 16.551 22.127 25.175
multiply_cannon_metrocomm3 20056 15.6 0.060 0.063 15.371 25.065
qs_ot_get_derivative 117 11.6 0.001 0.002 23.407 23.727
qs_ot_get_p 128 10.4 0.001 0.001 21.984 22.402
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.974 21.011
apply_single 128 13.6 0.001 0.001 19.974 21.011
ot_diis_step 117 11.6 0.018 0.018 19.716 19.716
qs_ot_p2m_diag 83 11.4 0.265 0.271 17.624 17.638
cp_dbcsr_syevd 83 12.4 0.005 0.006 16.560 16.562
make_m2s 5014 13.6 0.082 0.086 14.668 15.598
multiply_cannon_sync_h2d 20056 15.6 14.359 15.560 14.359 15.560
cp_fm_cholesky_invert 11 10.9 15.514 15.524 15.514 15.524
make_images 5014 14.6 1.180 1.282 14.434 15.365
sum_up_and_integrate 128 10.3 0.134 0.145 14.440 14.465
integrate_v_rspace 128 11.3 0.003 0.004 14.306 14.335
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.383 13.416
calculate_rho_elec 128 8.7 0.132 0.147 13.383 13.415
cp_fm_diag_elpa 83 13.4 0.000 0.001 13.177 13.179
cp_fm_redistribute_end 83 14.4 4.982 13.080 5.001 13.083
cp_fm_diag_elpa_base 83 14.4 7.649 12.436 8.058 12.923
init_scf_run 11 5.9 0.000 0.001 10.691 10.692
scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.691 10.691
make_images_data 5014 15.6 0.061 0.069 8.872 10.175
multiply_cannon_metrocomm4 17549 15.6 0.061 0.071 3.436 9.510
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.183 9.422
hybrid_alltoall_any 5200 16.5 0.433 1.987 7.779 9.380
mp_irecv_dv 50230 16.2 3.315 9.265 3.315 9.265
dbcsr_mm_accdrv_process 41502 16.2 4.579 5.251 8.227 8.452
pw_transfer 1547 11.6 0.085 0.104 7.954 8.078
fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.729 7.863
cp_fm_cholesky_decompose 22 10.9 7.736 7.789 7.736 7.789
grid_integrate_task_list 128 12.3 7.372 7.784 7.372 7.784
wfi_extrapolate 11 7.9 0.001 0.001 7.488 7.488
cp_fm_upper_to_full 105 14.5 5.658 7.362 5.658 7.362
density_rs2pw 128 9.7 0.006 0.006 6.839 7.195
fft_wrap_pw1pw2_140 523 13.2 0.477 0.532 6.652 6.799
dbcsr_complete_redistribute 395 12.7 1.194 1.258 4.787 6.528
fft3d_ps 1291 14.7 2.693 2.891 5.997 6.062
rs_pw_transfer 1046 11.9 0.014 0.015 5.513 5.870
calculate_dm_sparse 128 9.5 0.001 0.001 5.766 5.864
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.600 5.606
grid_collocate_task_list 128 9.7 5.073 5.435 5.073 5.435
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.700 5.427
mp_alltoall_d11v 2415 14.1 4.406 5.306 4.406 5.306
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.523 5.262
mp_sum_l 7870 13.0 3.465 4.896 3.465 4.896
potential_pw2rs 128 12.3 0.020 0.022 4.783 4.813
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.609 4.729
mp_allgather_i34 2507 14.6 1.920 4.559 1.920 4.559
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.117 4.166
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.318 4.013
mp_alltoall_i22 716 14.1 1.933 3.816 1.933 3.816
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.729 3.732
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.550000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=902.454545, yerr=21.330148
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.233020E+12 0.0% 0.0% 100.0%
flops max/rank 4.387242E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383904 0.0% 0.0% 100.0%
number of processed stacks 6026880 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1129.3
marketing flops 145.651870E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 1.140802E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1153224
MPI messages size (bytes):
total size 2.039489E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.768511E+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 322096 36390305792
131072 < size <= 4194304 721976 792118951936
4194304 < size <= 16777216 70800 669922227920
16777216 < size 30960 541065216000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4127 56626.
MP_Allreduce 11356 1063.
MP_Sync 172
MP_Alltoall 1724 12509604.
MP_SendRecv 5934 75008.
MP_ISendRecv 5934 75008.
MP_Wait 22612
MP_comm_split 84
MP_ISend 15064 244788.
MP_IRecv 15064 244788.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.215 0.378 191.737 191.747
qs_mol_dyn_low 1 2.0 0.003 0.005 190.614 190.630
qs_forces 11 3.9 0.003 0.003 190.471 190.481
qs_energies 11 4.9 0.015 0.042 183.308 183.321
scf_env_do_scf 11 5.9 0.001 0.002 165.881 165.893
velocity_verlet 10 3.0 0.002 0.002 126.745 126.749
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.568 118.570
qs_scf_new_mos 118 7.6 0.001 0.001 82.024 82.312
qs_scf_loop_do_ot 118 8.6 0.001 0.002 82.023 82.311
dbcsr_multiply_generic 2529 12.6 0.192 0.199 80.907 81.655
ot_scf_mini 118 9.6 0.004 0.005 77.489 77.810
multiply_cannon 2529 13.6 0.556 0.593 55.756 58.572
multiply_cannon_loop 2529 14.6 1.188 1.214 51.747 53.586
init_scf_loop 11 6.9 0.004 0.011 47.182 47.184
ot_mini 118 10.6 0.001 0.001 43.077 43.406
prepare_preconditioner 11 7.9 0.000 0.000 43.016 43.048
make_preconditioner 11 8.9 0.001 0.002 43.016 43.048
make_full_inverse_cholesky 11 9.9 0.000 0.000 36.625 41.603
multiply_cannon_multrec 30348 15.6 14.280 19.460 26.554 31.189
rebuild_ks_matrix 129 8.3 0.001 0.001 29.742 29.992
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 29.741 29.992
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.839 27.070
mp_waitall_1 149172 16.7 17.775 26.909 17.775 26.909
qs_ot_get_derivative 118 11.6 0.001 0.002 23.320 23.634
make_m2s 5058 13.6 0.098 0.102 20.599 21.818
make_images 5058 14.6 1.967 2.323 20.288 21.507
qs_ot_get_p 129 10.4 0.001 0.002 20.495 20.868
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.149 19.721
apply_single 129 13.6 0.001 0.001 19.149 19.721
ot_diis_step 118 11.6 0.018 0.019 19.620 19.622
cp_fm_cholesky_invert 11 10.9 16.679 16.688 16.679 16.688
cp_fm_upper_to_full 106 14.7 11.019 16.329 11.019 16.329
qs_ot_p2m_diag 84 11.4 0.346 0.393 16.181 16.234
multiply_cannon_metrocomm3 30348 15.6 0.047 0.050 6.403 15.409
cp_dbcsr_syevd 84 12.4 0.006 0.006 14.868 14.870
sum_up_and_integrate 129 10.3 0.142 0.155 14.584 14.630
integrate_v_rspace 129 11.3 0.003 0.004 14.441 14.493
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.634 13.657
calculate_rho_elec 129 8.7 0.176 0.192 13.633 13.656
make_images_data 5058 15.6 0.065 0.069 11.072 12.977
dbcsr_complete_redistribute 397 12.7 1.522 1.628 9.143 12.899
multiply_cannon_sync_h2d 30348 15.6 11.794 12.471 11.794 12.471
dbcsr_mm_accdrv_process 62780 16.2 7.393 8.223 11.849 12.380
hybrid_alltoall_any 5245 16.5 0.530 2.228 9.963 11.767
cp_fm_diag_elpa 84 13.4 0.000 0.001 11.684 11.687
cp_fm_redistribute_end 84 14.4 2.034 11.603 2.053 11.609
copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.703 11.434
cp_fm_diag_elpa_base 84 14.4 8.912 10.956 9.512 11.429
init_scf_run 11 5.9 0.000 0.001 11.308 11.309
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.308 11.309
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.368 10.033
qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.743 9.966
mp_alltoall_i22 720 14.1 5.578 9.413 5.578 9.413
pw_transfer 1559 11.6 0.086 0.101 8.326 8.417
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.099 8.194
grid_integrate_task_list 129 12.3 7.566 8.026 7.566 8.026
cp_fm_cholesky_decompose 22 10.9 7.825 7.911 7.825 7.911
wfi_extrapolate 11 7.9 0.001 0.001 7.691 7.691
fft_wrap_pw1pw2_140 527 13.2 0.485 0.490 7.092 7.208
density_rs2pw 129 9.7 0.005 0.006 6.605 6.917
multiply_cannon_metrocomm4 25290 15.6 0.076 0.085 2.775 6.725
mp_irecv_dv 76751 16.2 2.632 6.470 2.632 6.470
calculate_dm_sparse 129 9.5 0.001 0.001 6.335 6.437
fft3d_ps 1301 14.7 2.829 2.910 6.315 6.395
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.825 5.884
mp_alltoall_d11v 2429 14.1 5.242 5.750 5.242 5.750
grid_collocate_task_list 129 9.7 5.254 5.626 5.254 5.626
rs_pw_transfer 1054 12.0 0.013 0.014 4.985 5.391
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.709 4.770
potential_pw2rs 129 12.3 0.022 0.023 4.621 4.675
qs_energies_init_hamiltonians 11 5.9 0.008 0.012 4.567 4.569
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.456 4.547
qs_ot_get_orbitals 118 10.6 0.001 0.001 4.241 4.293
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=191.747000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1076.272727, yerr=17.914397
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430458527744 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 11613083000832 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 94.228655E+12 0.0% 0.0% 100.0%
flops max/rank 5.909858E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806314816 0.0% 0.0% 100.0%
number of processed stacks 1976192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3444.2
marketing flops 145.646636E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 1.508680E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 242592
MPI messages size (bytes):
total size 1.341705E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.530704E+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 114816 60196651008
4194304 < size <= 16777216 105840 554906419200
16777216 < size 20352 726591807936
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 9003 51.
MP_Alltoall 9708 795382.
MP_ISend 40388 2101966.
MP_IRecv 40388 2101070.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4030 57813.
MP_Allreduce 11072 1172.
MP_Sync 87
MP_Alltoall 1724 18848449.
MP_SendRecv 3870 122880.
MP_ISendRecv 3870 122880.
MP_Wait 16244
MP_ISend 10760 423501.
MP_IRecv 10760 423501.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.025 0.049 174.503 174.504
qs_mol_dyn_low 1 2.0 0.003 0.004 173.978 173.990
qs_forces 11 3.9 0.003 0.003 173.526 173.528
qs_energies 11 4.9 0.003 0.006 166.211 166.222
scf_env_do_scf 11 5.9 0.001 0.001 148.883 148.893
velocity_verlet 10 3.0 0.017 0.021 114.388 114.414
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 112.678 112.679
qs_scf_new_mos 118 7.6 0.001 0.001 76.453 76.596
qs_scf_loop_do_ot 118 8.6 0.001 0.001 76.452 76.595
dbcsr_multiply_generic 2527 12.6 0.184 0.189 75.814 76.462
ot_scf_mini 118 9.6 0.004 0.004 71.937 72.054
multiply_cannon 2527 13.6 0.588 0.611 55.436 59.474
multiply_cannon_loop 2527 14.6 0.449 0.462 50.785 52.107
ot_mini 118 10.6 0.001 0.001 40.533 40.663
init_scf_loop 11 6.9 0.000 0.000 36.048 36.049
mp_waitall_1 126780 16.7 27.022 35.073 27.022 35.073
prepare_preconditioner 11 7.9 0.000 0.000 32.173 32.210
make_preconditioner 11 8.9 0.000 0.000 32.173 32.210
make_full_inverse_cholesky 11 9.9 0.000 0.000 30.033 30.287
rebuild_ks_matrix 129 8.3 0.001 0.001 28.989 29.144
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 28.989 29.143
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.506 26.645
multiply_cannon_multrec 10108 15.6 10.506 14.577 18.032 22.696
multiply_cannon_metrocomm3 10108 15.6 0.023 0.024 12.860 20.607
qs_ot_get_derivative 118 11.6 0.002 0.002 20.208 20.322
ot_diis_step 118 11.6 0.020 0.021 20.247 20.248
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.756 20.140
apply_single 129 13.6 0.001 0.001 19.755 20.140
make_m2s 5054 13.6 0.067 0.071 16.673 19.027
make_images 5054 14.6 2.342 2.852 16.365 18.710
cp_fm_cholesky_invert 11 10.9 18.406 18.413 18.406 18.413
qs_ot_get_p 129 10.4 0.001 0.001 18.160 18.319
sum_up_and_integrate 129 10.3 0.182 0.193 14.241 14.285
qs_ot_p2m_diag 83 11.4 0.495 0.501 14.256 14.272
integrate_v_rspace 129 11.3 0.004 0.004 14.059 14.111
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.341 13.381
calculate_rho_elec 129 8.7 0.260 0.271 13.341 13.380
cp_dbcsr_syevd 83 12.4 0.006 0.006 13.088 13.090
make_images_data 5054 15.6 0.053 0.061 10.214 12.921
hybrid_alltoall_any 5240 16.5 0.846 3.824 9.932 12.488
multiply_cannon_sync_h2d 10108 15.6 11.609 12.324 11.609 12.324
init_scf_run 11 5.9 0.000 0.001 10.524 10.524
scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.524 10.524
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.030 10.040
cp_fm_diag_elpa_base 83 14.4 9.782 9.860 10.018 10.028
multiply_cannon_metrocomm1 10108 15.6 0.029 0.029 4.642 8.220
grid_integrate_task_list 129 12.3 7.824 8.218 7.824 8.218
cp_fm_cholesky_decompose 22 10.9 8.089 8.186 8.089 8.186
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.054 8.143
pw_transfer 1559 11.6 0.084 0.091 7.900 7.917
dbcsr_mm_accdrv_process 20926 16.1 2.666 3.645 7.160 7.820
fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.677 7.702
wfi_extrapolate 11 7.9 0.001 0.001 7.333 7.333
mp_allgather_i34 2527 14.6 2.845 7.243 2.845 7.243
fft_wrap_pw1pw2_140 527 13.2 0.506 0.527 6.740 6.768
density_rs2pw 129 9.7 0.005 0.006 6.057 6.389
calculate_dm_sparse 129 9.5 0.001 0.001 6.169 6.277
multiply_cannon_metrocomm4 7581 15.6 0.024 0.027 1.886 5.945
mp_irecv_dv 29086 15.9 1.850 5.860 1.850 5.860
grid_collocate_task_list 129 9.7 5.528 5.853 5.528 5.853
fft3d_ps 1301 14.7 2.743 2.809 5.821 5.850
dbcsr_complete_redistribute 395 12.7 2.144 2.231 5.330 5.689
mp_alltoall_d11v 2423 14.1 4.867 5.359 4.867 5.359
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.314 5.321
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.233 5.235
rs_pw_transfer 1054 12.0 0.013 0.013 4.177 4.531
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.153 4.195
potential_pw2rs 129 12.3 0.027 0.028 4.155 4.173
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.559 3.862
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.799 3.839
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.496 3.801
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.656 3.697
copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.587 3.662
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.504000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1408.181818, yerr=50.369215
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1399806074880 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1906965479424 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1943685697536 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1949313282048 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2694948675584 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4338990710784 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5303210868736 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5347334946816 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6535631601664 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11360521838592 0.0% 0.0% 100.0%
flops 22 x 32 x 9 14909203279872 0.0% 0.0% 100.0%
flops 9 x 32 x 22 14909203279872 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19481731219456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.080547E+12 0.0% 0.0% 100.0%
flops max/rank 11.516856E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6655093856 0.0% 0.0% 100.0%
number of processed stacks 1931936 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3444.8
marketing flops 142.438295E+12
-------------------------------------------------------------------------------
# multiplications 2464
max memory usage/rank 3.008733E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 98560
MPI messages size (bytes):
total size 1.118682E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.350266E+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 44368 34435235840
4194304 < size <= 16777216 43616 373376942080
16777216 < size 9960 710867104896
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4014 58969.
MP_Allreduce 11032 1514.
MP_Sync 87
MP_Alltoall 1688 36934197.
MP_SendRecv 1764 218624.
MP_ISendRecv 1764 218624.
MP_Wait 9654
MP_ISend 6312 1080635.
MP_IRecv 6312 1080635.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.053 0.087 288.601 288.601
qs_mol_dyn_low 1 2.0 0.007 0.037 287.870 287.881
qs_forces 11 3.9 0.003 0.003 287.770 287.776
qs_energies 11 4.9 0.003 0.003 279.168 279.188
scf_env_do_scf 11 5.9 0.001 0.001 257.031 257.048
velocity_verlet 10 3.0 0.016 0.017 208.012 208.019
scf_env_do_scf_inner_loop 115 6.6 0.003 0.008 131.420 131.421
init_scf_loop 11 6.9 0.000 0.000 125.352 125.356
prepare_preconditioner 11 7.9 0.000 0.000 120.690 120.714
make_preconditioner 11 8.9 0.000 0.000 120.690 120.714
make_full_inverse_cholesky 11 9.9 0.000 0.000 96.676 117.898
qs_scf_new_mos 115 7.6 0.001 0.001 90.237 90.279
qs_scf_loop_do_ot 115 8.6 0.001 0.001 90.236 90.278
ot_scf_mini 115 9.6 0.004 0.004 85.584 85.649
dbcsr_multiply_generic 2464 12.5 0.209 0.215 81.394 81.567
cp_fm_upper_to_full 105 14.8 52.924 76.000 52.924 76.000
multiply_cannon 2464 13.5 0.691 0.736 57.163 58.313
multiply_cannon_loop 2464 14.5 0.463 0.474 53.614 54.202
ot_mini 115 10.6 0.001 0.001 43.628 43.711
dbcsr_complete_redistribute 395 12.7 4.021 4.113 29.825 42.810
copy_fm_to_dbcsr 209 11.7 0.002 0.002 26.350 39.357
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.969 36.862
mp_alltoall_i22 712 14.1 21.859 35.010 21.859 35.010
cp_fm_cholesky_invert 11 10.9 34.276 34.283 34.276 34.283
rebuild_ks_matrix 126 8.3 0.001 0.001 32.847 32.967
qs_ks_build_kohn_sham_matrix 126 9.3 0.017 0.017 32.847 32.967
qs_ks_update_qs_env 126 7.6 0.001 0.001 30.585 30.690
mp_waitall_1 101902 16.8 26.855 30.040 26.855 30.040
qs_ot_get_p 126 10.4 0.001 0.001 26.937 27.077
qs_ot_get_derivative 115 11.6 0.002 0.002 23.919 23.989
qs_ot_p2m_diag 83 11.4 0.879 0.883 22.835 22.864
cp_dbcsr_syevd 83 12.4 0.006 0.007 21.078 21.081
make_m2s 4928 13.5 0.076 0.081 19.377 20.221
make_images 4928 14.5 3.696 3.827 18.905 19.750
ot_diis_step 115 11.6 0.021 0.022 19.646 19.646
apply_preconditioner_dbcsr 126 12.6 0.000 0.000 18.878 19.063
apply_single 126 13.6 0.001 0.001 18.878 19.063
multiply_cannon_metrocomm3 9856 15.5 0.023 0.024 17.806 18.219
multiply_cannon_multrec 9856 15.5 10.365 12.068 17.892 18.035
cp_fm_diag_elpa 83 13.4 0.000 0.000 17.785 17.786
cp_fm_diag_elpa_base 83 14.4 13.389 15.037 17.780 17.781
sum_up_and_integrate 126 10.3 0.317 0.319 15.610 15.694
multiply_cannon_sync_h2d 9856 15.5 15.414 15.426 15.414 15.426
integrate_v_rspace 126 11.3 0.004 0.004 15.292 15.376
qs_rho_update_rho_low 126 7.7 0.001 0.001 14.813 14.843
calculate_rho_elec 126 8.7 0.475 0.476 14.812 14.842
init_scf_run 11 5.9 0.000 0.001 12.138 12.140
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.138 12.140
hybrid_alltoall_any 5114 16.4 1.281 2.997 10.397 12.102
make_images_data 4928 15.5 0.059 0.063 10.210 11.919
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.458 9.502
cp_fm_cholesky_decompose 22 10.9 9.246 9.289 9.246 9.289
dbcsr_mm_accdrv_process 20422 16.0 3.708 5.630 7.292 9.017
wfi_extrapolate 11 7.9 0.001 0.001 8.791 8.791
grid_integrate_task_list 126 12.3 8.410 8.588 8.410 8.588
pw_transfer 1523 11.6 0.089 0.090 8.368 8.377
fft_wrap_pw1pw2 1271 12.7 0.011 0.011 8.137 8.146
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.004 8.009
fft_wrap_pw1pw2_140 515 13.2 0.532 0.542 7.173 7.179
mp_alltoall_d11v 2399 14.1 6.993 7.144 6.993 7.144
calculate_dm_sparse 126 9.5 0.001 0.001 6.598 6.689
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.539 6.654
copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.242 6.383
grid_collocate_task_list 126 9.7 6.235 6.270 6.235 6.270
fft3d_ps 1271 14.7 2.718 2.739 6.205 6.219
density_rs2pw 126 9.7 0.005 0.005 6.003 6.035
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=288.601000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2653.272727, yerr=176.756685
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 1.261588E+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 255669.
MP_Allreduce 3059 6274.
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 0.181 0.365 87.239 87.257
qs_energies 1 2.0 0.003 0.018 85.982 86.011
ls_scf 1 3.0 0.007 0.032 85.007 85.027
dbcsr_multiply_generic 111 6.7 0.016 0.024 73.115 73.259
multiply_cannon 111 7.7 0.021 0.051 56.155 57.662
multiply_cannon_loop 111 8.7 0.210 0.226 52.725 54.455
ls_scf_main 1 4.0 0.000 0.006 52.683 52.698
density_matrix_trs4 2 5.0 0.013 0.046 47.084 47.221
ls_scf_init_scf 1 4.0 0.001 0.003 29.081 29.123
ls_scf_init_matrix_S 1 5.0 0.000 0.002 27.482 27.524
mp_waitall_1 11031 10.9 22.834 25.626 22.834 25.626
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.360 25.385
multiply_cannon_multrec 2664 9.7 8.161 8.963 15.557 17.397
multiply_cannon_sync_h2d 2664 9.7 13.564 14.903 13.564 14.903
make_m2s 222 7.7 0.009 0.013 13.235 13.651
make_images 222 8.7 0.099 0.113 13.212 13.630
multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.981 12.978
multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.429 9.280
make_images_data 222 9.7 0.004 0.006 7.745 8.259
dbcsr_mm_accdrv_process 4760 10.4 0.513 0.633 7.011 8.024
hybrid_alltoall_any 227 10.6 0.216 1.831 6.594 7.915
dbcsr_mm_accdrv_process_sort 4760 11.4 6.296 7.220 6.296 7.220
calculate_norms 4752 9.8 5.504 6.234 5.504 6.234
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.154 5.259
mp_sum_l 807 5.4 3.282 4.361 3.282 4.361
make_images_sizes 222 9.7 0.000 0.000 0.788 3.646
mp_alltoall_i44 222 10.7 0.788 3.646 0.788 3.646
multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.060 3.583
mp_irecv_dv 6231 10.9 2.043 3.552 2.043 3.552
arnoldi_extremal 4 6.8 0.000 0.003 3.514 3.545
arnoldi_normal_ev 4 7.8 0.033 0.043 3.514 3.545
build_subspace 16 8.4 0.009 0.015 3.344 3.349
ls_scf_post 1 4.0 0.002 0.012 3.236 3.262
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.329 3.130
ls_scf_store_result 1 5.0 0.000 0.000 2.928 2.967
dbcsr_special_finalize 555 9.7 0.005 0.006 2.351 2.809
dbcsr_merge_single_wm 555 10.7 0.457 0.592 2.343 2.802
make_images_pack 222 9.7 2.203 2.623 2.205 2.624
dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.381 2.624
dbcsr_sort_data 658 11.4 2.145 2.554 2.145 2.554
dbcsr_matrix_vector_mult_local 304 10.0 2.059 2.447 2.061 2.449
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.236 2.348
buffer_matrices_ensure_size 222 8.7 1.757 2.112 1.757 2.112
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.885 1.930
rebuild_ks_matrix 3 7.3 0.000 0.000 1.875 1.921
qs_ks_build_kohn_sham_matrix 3 8.3 0.012 0.061 1.875 1.921
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=87.257000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 2.111082E+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 266696.
MP_Allreduce 3058 10339.
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 0.047 0.083 92.015 92.033
qs_energies 1 2.0 0.000 0.000 91.401 91.415
ls_scf 1 3.0 0.002 0.020 90.042 90.058
dbcsr_multiply_generic 111 6.7 0.019 0.053 75.610 75.928
multiply_cannon 111 7.7 0.028 0.040 53.350 57.743
ls_scf_main 1 4.0 0.000 0.013 55.324 55.334
multiply_cannon_loop 111 8.7 0.116 0.123 50.044 53.745
density_matrix_trs4 2 5.0 0.002 0.003 49.594 49.782
ls_scf_init_scf 1 4.0 0.000 0.002 31.100 31.102
ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.776 29.892
mp_waitall_1 9105 10.9 21.208 29.634 21.208 29.634
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.365 27.378
multiply_cannon_multrec 1332 9.7 13.033 16.131 22.327 26.535
multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.905 21.227
make_m2s 222 7.7 0.006 0.009 15.229 15.846
make_images 222 8.7 1.574 1.926 15.199 15.817
dbcsr_mm_accdrv_process 4041 10.4 0.270 0.434 8.897 10.447
dbcsr_mm_accdrv_process_sort 4041 11.4 8.491 10.017 8.491 10.017
make_images_data 222 9.7 0.004 0.004 8.648 9.495
mp_sum_l 807 5.4 5.739 9.231 5.739 9.231
hybrid_alltoall_any 227 10.6 0.520 2.443 8.042 9.141
multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.249 7.581
mp_irecv_dv 3311 11.0 3.230 7.528 3.230 7.528
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.436 7.471
calculate_norms 2376 9.8 5.991 6.626 5.991 6.626
multiply_cannon_sync_h2d 1332 9.7 4.731 6.132 4.731 6.132
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.068 5.268
arnoldi_extremal 4 6.8 0.000 0.003 4.864 4.892
arnoldi_normal_ev 4 7.8 0.004 0.022 4.863 4.892
build_subspace 16 8.4 0.014 0.021 4.567 4.574
ls_scf_post 1 4.0 0.001 0.005 3.616 3.631
dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.218 3.444
ls_scf_store_result 1 5.0 0.000 0.000 3.248 3.385
dbcsr_matrix_vector_mult_local 304 10.0 2.734 3.214 2.736 3.215
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.568 2.670
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.265 2.475
make_images_pack 222 9.7 2.018 2.419 2.020 2.421
mp_allgather_i34 111 8.7 1.004 2.320 1.004 2.320
dbcsr_sort_data 436 11.2 1.824 2.066 1.824 2.066
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.934 1.936
rebuild_ks_matrix 3 7.3 0.000 0.000 1.921 1.923
qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.921 1.923
dbcsr_data_new 4174 10.1 1.613 1.841 1.613 1.841
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.033000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1750.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 2.694513E+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 265470.
MP_Allreduce 3058 11181.
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 0.088 0.174 95.211 95.213
qs_energies 1 2.0 0.002 0.017 94.335 94.375
ls_scf 1 3.0 0.005 0.037 92.947 92.974
dbcsr_multiply_generic 111 6.7 0.016 0.023 77.396 77.771
ls_scf_main 1 4.0 0.001 0.026 58.327 58.338
multiply_cannon 111 7.7 0.041 0.074 53.103 56.910
multiply_cannon_loop 111 8.7 0.101 0.115 49.395 54.114
density_matrix_trs4 2 5.0 0.003 0.016 52.367 52.543
mp_waitall_1 7281 11.0 23.751 34.118 23.751 34.118
ls_scf_init_scf 1 4.0 0.001 0.006 30.992 31.004
ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.700 29.805
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.265 27.280
multiply_cannon_multrec 888 9.7 12.567 15.356 21.187 24.559
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.018 23.593
make_m2s 222 7.7 0.006 0.007 17.108 18.475
make_images 222 8.7 1.971 2.290 17.070 18.436
make_images_data 222 9.7 0.003 0.004 9.651 10.831
hybrid_alltoall_any 227 10.6 0.623 2.874 9.167 10.830
dbcsr_mm_accdrv_process 3754 10.4 0.248 0.419 8.144 9.360
mp_sum_l 807 5.4 5.691 9.115 5.691 9.115
dbcsr_mm_accdrv_process_sort 3754 11.4 7.771 8.941 7.771 8.941
multiply_cannon_sync_h2d 888 9.7 6.114 7.896 6.114 7.896
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.480 7.177
mp_irecv_dv 2335 11.1 2.464 7.135 2.464 7.135
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.313 7.097
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.703 7.074
arnoldi_extremal 4 6.8 0.000 0.000 5.171 5.191
arnoldi_normal_ev 4 7.8 0.001 0.005 5.171 5.191
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.966 5.176
build_subspace 16 8.4 0.014 0.020 4.853 4.859
calculate_norms 1584 9.8 4.248 4.634 4.248 4.634
mp_allgather_i34 111 8.7 1.543 3.942 1.543 3.942
dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.461 3.790
ls_scf_post 1 4.0 0.003 0.025 3.623 3.650
dbcsr_matrix_vector_mult_local 304 10.0 3.018 3.598 3.020 3.600
ls_scf_store_result 1 5.0 0.000 0.000 3.351 3.443
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.759 2.859
make_images_sizes 222 9.7 0.000 0.000 1.163 2.250
mp_alltoall_i44 222 10.7 1.163 2.250 1.163 2.250
dbcsr_sort_data 325 11.1 1.854 2.152 1.854 2.152
make_images_pack 222 9.7 1.817 2.127 1.819 2.130
dbcsr_data_release 9322 10.9 1.306 1.963 1.306 1.963
dbcsr_finalize 304 7.8 0.026 0.032 1.604 1.937
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.908 1.921
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.213000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2196.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 3.320787E+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 266696.
MP_Allreduce 3058 13371.
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 0.082 0.150 98.216 98.219
qs_energies 1 2.0 0.001 0.006 97.355 97.381
ls_scf 1 3.0 0.001 0.004 95.667 95.694
dbcsr_multiply_generic 111 6.7 0.016 0.018 79.126 79.389
ls_scf_main 1 4.0 0.006 0.039 59.137 59.146
multiply_cannon 111 7.7 0.054 0.194 52.042 56.893
density_matrix_trs4 2 5.0 0.003 0.016 53.042 53.155
multiply_cannon_loop 111 8.7 0.114 0.126 47.024 50.529
ls_scf_init_scf 1 4.0 0.001 0.006 33.242 33.264
ls_scf_init_matrix_S 1 5.0 0.000 0.002 31.786 31.854
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.304 29.318
mp_waitall_1 6369 11.0 22.985 29.106 22.985 29.106
multiply_cannon_multrec 1332 9.7 14.147 17.228 22.108 25.422
make_m2s 222 7.7 0.007 0.008 20.952 22.348
make_images 222 8.7 3.137 3.585 20.902 22.301
multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.485 17.938
make_images_data 222 9.7 0.004 0.004 11.644 13.236
hybrid_alltoall_any 227 10.6 0.797 3.773 11.017 12.834
dbcsr_mm_accdrv_process 3641 10.4 0.216 0.439 7.601 9.144
dbcsr_mm_accdrv_process_sort 3641 11.4 7.216 8.720 7.216 8.720
mp_sum_l 807 5.4 4.541 8.677 4.541 8.677
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.564 6.896
multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.079 6.074
multiply_cannon_sync_h2d 1332 9.7 5.520 6.024 5.520 6.024
mp_irecv_dv 3229 10.9 2.056 5.990 2.056 5.990
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.687 5.750
arnoldi_extremal 4 6.8 0.000 0.000 5.279 5.293
arnoldi_normal_ev 4 7.8 0.001 0.005 5.279 5.293
build_subspace 16 8.4 0.014 0.021 4.942 4.949
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.560 4.713
calculate_norms 2376 9.8 4.203 4.547 4.203 4.547
mp_allgather_i34 111 8.7 2.136 4.324 2.136 4.324
dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.600 3.886
dbcsr_matrix_vector_mult_local 304 10.0 3.199 3.689 3.201 3.691
dbcsr_sort_data 658 11.4 3.082 3.425 3.082 3.425
ls_scf_post 1 4.0 0.002 0.008 3.288 3.314
dbcsr_special_finalize 555 9.7 0.006 0.007 2.818 3.159
dbcsr_merge_single_wm 555 10.7 0.535 0.651 2.809 3.150
ls_scf_store_result 1 5.0 0.000 0.000 3.022 3.072
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.929 2.990
dbcsr_data_release 10477 10.7 1.587 2.470 1.587 2.470
dbcsr_finalize 304 7.8 0.049 0.061 1.808 2.006
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.947 1.971
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.219000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2716.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 4.624458E+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 265558.
MP_Allreduce 3049 15663.
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 0.054 0.128 99.361 99.368
qs_energies 1 2.0 0.000 0.000 98.502 98.508
ls_scf 1 3.0 0.000 0.000 96.589 96.594
dbcsr_multiply_generic 111 6.7 0.017 0.018 78.074 78.267
ls_scf_main 1 4.0 0.000 0.000 62.090 62.090
multiply_cannon 111 7.7 0.131 0.203 55.286 60.560
density_matrix_trs4 2 5.0 0.002 0.003 55.001 55.096
multiply_cannon_loop 111 8.7 0.070 0.081 50.735 52.229
mp_waitall_1 5436 11.0 26.667 32.690 26.667 32.690
ls_scf_init_scf 1 4.0 0.000 0.000 30.895 30.900
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.667 29.711
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.477 27.487
multiply_cannon_multrec 444 9.7 14.044 16.123 21.153 24.168
make_m2s 222 7.7 0.004 0.005 17.915 20.455
make_images 222 8.7 3.714 4.418 17.853 20.395
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.245 15.804
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.999 14.123
make_images_data 222 9.7 0.003 0.004 10.218 12.628
hybrid_alltoall_any 227 10.6 0.786 3.775 9.872 12.383
multiply_cannon_sync_h2d 444 9.7 6.526 8.770 6.526 8.770
dbcsr_mm_accdrv_process 3003 10.4 0.164 0.341 6.818 7.948
dbcsr_mm_accdrv_process_sort 3003 11.4 6.504 7.608 6.504 7.608
mp_allgather_i34 111 8.7 2.781 7.010 2.781 7.010
arnoldi_extremal 4 6.8 0.000 0.000 5.972 5.984
arnoldi_normal_ev 4 7.8 0.003 0.008 5.972 5.984
mp_sum_l 807 5.4 2.954 5.591 2.954 5.591
build_subspace 16 8.4 0.015 0.019 5.571 5.578
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.634 4.831
dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.226 4.448
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.638 4.386
mp_irecv_dv 1241 11.2 1.618 4.358 1.618 4.358
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.017 4.273
dbcsr_matrix_vector_mult_local 304 10.0 3.721 4.181 3.723 4.183
make_images_sizes 222 9.7 0.000 0.000 1.064 3.728
mp_alltoall_i44 222 10.7 1.064 3.728 1.064 3.728
calculate_norms 792 9.8 3.531 3.666 3.531 3.666
ls_scf_post 1 4.0 0.000 0.000 3.604 3.610
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.428 3.525
ls_scf_store_result 1 5.0 0.000 0.000 3.394 3.433
dbcsr_finalize 304 7.8 0.062 0.077 2.203 2.334
dbcsr_merge_all 275 8.9 0.475 0.543 2.054 2.168
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.005 2.006
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.368000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3696.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/671523f8fd0da1af59ea309227fb54ab803f3eeb_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 8.710124E+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 284111.
MP_Allreduce 3043 21950.
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 0.083 0.115 106.981 106.985
qs_energies 1 2.0 0.000 0.000 105.472 105.487
ls_scf 1 3.0 0.000 0.000 102.580 102.593
dbcsr_multiply_generic 111 6.7 0.023 0.027 76.356 76.443
ls_scf_main 1 4.0 0.000 0.000 65.256 65.257
density_matrix_trs4 2 5.0 0.002 0.003 56.356 56.404
multiply_cannon 111 7.7 0.143 0.228 49.139 50.924
multiply_cannon_loop 111 8.7 0.067 0.069 45.805 46.775
ls_scf_init_scf 1 4.0 0.000 0.000 33.688 33.688
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.363 32.380
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.576 29.589
mp_waitall_1 4527 11.1 21.277 24.717 21.277 24.717
make_m2s 222 7.7 0.005 0.005 23.685 24.496
make_images 222 8.7 4.578 4.956 23.578 24.388
multiply_cannon_multrec 444 9.7 17.889 18.491 22.571 23.160
hybrid_alltoall_any 227 10.6 1.662 3.656 12.814 15.424
make_images_data 222 9.7 0.003 0.003 12.915 15.168
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.785 10.306
multiply_cannon_sync_h2d 444 9.7 8.847 8.895 8.847 8.895
arnoldi_extremal 4 6.8 0.000 0.000 7.686 7.702
arnoldi_normal_ev 4 7.8 0.003 0.009 7.686 7.702
build_subspace 16 8.4 0.026 0.036 7.112 7.124
dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.716 5.884
dbcsr_matrix_vector_mult_local 304 10.0 5.118 5.442 5.121 5.444
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.993 5.257
ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.855 4.952
dbcsr_mm_accdrv_process 1814 10.4 0.216 0.340 4.505 4.628
dbcsr_mm_accdrv_process_sort 1814 11.4 4.197 4.332 4.197 4.332
ls_scf_post 1 4.0 0.000 0.000 3.636 3.650
make_images_sizes 222 9.7 0.000 0.000 1.444 3.484
mp_alltoall_i44 222 10.7 1.444 3.483 1.444 3.483
ls_scf_store_result 1 5.0 0.000 0.000 3.384 3.399
calculate_norms 792 9.8 3.241 3.275 3.241 3.275
dbcsr_finalize 304 7.8 0.082 0.089 3.076 3.131
mp_allgather_i34 111 8.7 0.950 2.973 0.950 2.973
dbcsr_complete_redistribute 5 7.6 1.478 1.522 2.805 2.957
dbcsr_merge_all 275 8.9 0.893 0.920 2.861 2.911
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.862 2.862
dbcsr_data_release 12724 10.6 2.334 2.861 2.334 2.861
matrix_ls_to_qs 2 6.0 0.000 0.000 2.449 2.618
dbcsr_sort_data 325 11.1 2.441 2.501 2.441 2.501
dbcsr_new_transposed 4 7.5 0.244 0.253 2.294 2.305
dbcsr_frobenius_norm 74 6.6 2.055 2.129 2.204 2.241
dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.210
dbcsr_add_anytype 103 7.2 0.859 0.891 2.132 2.209
mp_alltoall_d11v 48 9.2 2.128 2.207 2.128 2.207
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.185 2.187
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.985000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6985.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 671523f8fd0da1af59ea309227fb54ab803f3eeb
Summary: empty
Status: OK