=== This is the CP2K Performance-Test ===
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GIT Revision: b261977e9e408dd060ac96be327c7e498359dcdc
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
# SIRIUS 7.4.3, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 21.06.2023
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2022.11.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.2
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
HDF5_VER := $(strip $(HDF5_VER))
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__HDF5
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/01
job id: 47389165
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/02
job id: 47389168
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/03
job id: 47389170
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/04
job id: 47389172
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/05
job id: 47389175
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/06
job id: 47389178
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/07
job id: 47389180
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/08
job id: 47389182
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/09
job id: 47389184
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/10
job id: 47389186
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/11
job id: 47389188
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/12
job id: 47389190
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/13
job id: 47389192
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/14
job id: 47389195
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/15
job id: 47389198
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/16
job id: 47389200
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/17
job id: 47389202
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/18
job id: 47389203
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/19
job id: 47389205
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/20
job id: 47389207
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/21
job id: 47389209
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/22
job id: 47389213
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/23
job id: 47389216
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/24
job id: 47389219
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/25
job id: 47389221
--- 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/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/26
job id: 47389224
--- Point ---
name: 510
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/1r/12t)
--- Point ---
name: 511
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/1r/12t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: 512 H2O (4 NVE MD steps on 64 nodes)
input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
required files: []
output file: result.log
# nodes = 64
# ranks/node = 12
# threads/rank = 1
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/27
job id: 47389228
--- Point ---
name: 601
plot: h2o_512_md
regex: CP2K
label: (64n/12r/1t)
--- Point ---
name: 602
plot: h2o_512_md_mem
regex: Estimated peak process memory
label: (64n/12r/1t)
~~~~~~~ END TEST ~~~~~~~
=== END TESTS (description) ===
===== PLOTS (description) =====
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
=== END PLOTS (description) ===
============ RESULTS ============
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/01/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 15 177869.
MP_Allreduce 424 8.
MP_Sync 3
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.037 135.037 135.038
farming_run 1 2.0 134.517 134.519 135.007 135.011
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.465995E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1103589.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.024 115.486 115.486
qs_energies 1 2.0 0.000 0.000 115.263 115.265
mp2_main 1 3.0 0.000 0.000 113.071 113.073
mp2_gpw_main 1 4.0 0.019 0.025 111.972 111.974
mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.926 93.296
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.881 55.250
mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.173 41.325 46.480
get_2c_integrals 1 6.0 0.008 0.009 36.940 37.874
integrate_v_rspace 273 8.0 0.432 0.448 24.725 29.656
pw_transfer 6555 10.6 0.372 0.396 27.418 28.167
fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.094 26.737
grid_integrate_task_list 273 9.0 20.541 25.916 20.541 25.916
fft_wrap_pw1pw2_100 2178 12.4 1.189 1.365 23.614 24.254
compute_2c_integrals 1 7.0 0.002 0.002 19.630 19.632
compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.881 19.354
mp2_eri_2c_integrate_gpw 1 9.0 2.392 2.438 18.879 19.351
rpa_ri_compute_en 1 5.0 0.019 0.021 18.937 19.095
cp_fm_cholesky_decompose 12 8.2 17.303 18.228 17.303 18.228
cholesky_decomp 1 7.0 0.000 0.000 16.156 17.083
fft3d_s 5443 13.4 16.167 16.648 16.189 16.670
ao_to_mo_and_store_B_mult_1 272 7.0 10.722 15.329 10.722 15.329
calculate_wavefunction 272 8.0 5.406 5.548 12.531 13.137
rpa_num_int 1 6.0 0.000 0.000 10.676 10.686
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.656 10.685
calc_mat_Q 8 8.0 0.000 0.000 9.463 9.574
contract_S_to_Q 8 9.0 0.000 0.000 8.885 8.995
parallel_gemm_fm 14 9.1 0.000 0.000 8.486 8.587
parallel_gemm_fm_cosma 14 10.1 8.486 8.587 8.486 8.587
calc_potential_gpw 544 9.5 0.005 0.005 8.221 8.568
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.198 8.522
potential_pw2rs 545 10.0 0.107 0.110 7.694 8.385
create_integ_mat 1 6.0 0.014 0.027 7.796 7.806
collocate_single_gaussian 272 10.0 0.039 0.042 7.481 7.778
array2fm 1 7.0 0.000 0.000 6.802 7.231
pw_scatter_s 2720 13.7 4.440 4.621 4.440 4.621
pw_gather_s 2722 13.2 3.890 4.245 3.890 4.245
array2fm_buffer_send 1 8.0 2.968 3.149 2.968 3.149
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.974239, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2811.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/02/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 205321.
MP_Allreduce 424 9.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.029 0.036 394.791 394.793
farming_run 1 2.0 394.085 394.091 394.754 394.756
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788822 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.228190E+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 743 386399.
MP_Allreduce 2021 21391.
MP_Sync 37
MP_Alltoall 77 9758476.
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 0.009 0.029 208.683 208.684
qs_energies 1 2.0 0.000 0.000 208.461 208.469
scf_env_do_scf 1 3.0 0.000 0.000 106.040 106.040
qs_ks_update_qs_env 5 5.0 0.000 0.000 105.148 105.155
rebuild_ks_matrix 4 6.0 0.000 0.000 105.147 105.154
qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 105.147 105.154
hfx_ks_matrix 4 8.0 0.001 0.001 104.763 104.768
integrate_four_center 4 9.0 0.144 0.454 104.763 104.767
mp2_main 1 3.0 0.000 0.000 102.131 102.139
mp2_gpw_main 1 4.0 0.031 0.044 101.247 101.261
integrate_four_center_main 4 10.0 0.130 0.611 96.504 98.936
integrate_four_center_bin 263 11.0 96.374 98.495 96.374 98.495
init_scf_loop 1 4.0 0.000 0.000 91.868 91.868
mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.418 75.572
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.967 55.120
mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.157 41.502 46.697
integrate_v_rspace 95 8.0 0.395 0.569 27.888 32.931
pw_transfer 2240 10.6 0.143 0.163 29.959 30.319
fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.963 29.319
grid_integrate_task_list 95 9.0 23.177 28.437 23.177 28.437
mp2_ri_gpw_compute_en 1 5.0 0.054 0.065 26.683 28.325
fft_wrap_pw1pw2_100 730 12.4 1.286 1.412 26.666 27.042
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.901 24.895 24.904
ao_to_mo_and_store_B_mult_1 91 7.0 10.785 24.355 10.785 24.355
get_2c_integrals 1 6.0 0.000 0.000 20.345 20.386
compute_2c_integrals 1 7.0 0.002 0.003 19.325 19.328
compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.918 19.194
mp2_eri_2c_integrate_gpw 1 9.0 1.735 1.853 18.917 19.193
fft3d_s 1823 13.4 18.462 18.822 18.475 18.835
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.170 14.171
calculate_wavefunction 91 8.0 2.014 2.048 9.736 9.971
potential_pw2rs 186 10.0 0.034 0.035 8.669 9.253
mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.595 8.750 9.106
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.281 8.639
local_gemm 172 8.0 8.192 8.555 8.192 8.555
mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.516 7.911 8.379
collocate_single_gaussian 91 10.0 0.017 0.020 7.912 8.167
calc_potential_gpw 182 9.5 0.002 0.002 7.920 8.083
mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.418 6.346 6.418
mp_sendrecv_dm3 2068 8.0 5.942 6.408 5.942 6.408
pw_gather_s 912 13.2 4.903 5.422 4.903 5.422
mp_sync 37 10.5 2.954 4.826 2.954 4.826
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.236380, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1515.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/03/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 29.277748E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 5055360 0.0% 0.0% 100.0%
average stack size 0.0 0.0 29.1
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 452.153344E+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 10329 270.
MP_Sync 530
MP_Alltoall 2083 977600.
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 0.069 0.120 60.676 60.677
qs_mol_dyn_low 1 2.0 0.004 0.014 60.222 60.264
qs_forces 11 3.9 0.003 0.008 60.097 60.098
qs_energies 11 4.9 0.001 0.007 58.483 58.497
scf_env_do_scf 11 5.9 0.000 0.001 51.737 51.737
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 49.163 49.164
qs_scf_new_mos 108 7.5 0.000 0.001 37.380 37.658
qs_scf_loop_do_ot 108 8.5 0.001 0.001 37.380 37.658
dbcsr_multiply_generic 2286 12.5 0.095 0.099 36.611 37.176
ot_scf_mini 108 9.5 0.002 0.002 35.557 35.741
velocity_verlet 10 3.0 0.001 0.002 29.514 29.516
multiply_cannon 2286 13.5 0.189 0.194 27.523 29.175
multiply_cannon_loop 2286 14.5 1.485 1.574 26.549 28.208
ot_mini 108 10.5 0.001 0.001 21.473 21.710
qs_ot_get_derivative 108 11.5 0.001 0.001 18.323 18.498
mp_waitall_1 245248 16.5 10.208 16.912 10.208 16.912
multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 6.747 14.339
multiply_cannon_multrec 54864 15.5 4.181 6.416 7.719 11.212
qs_ot_get_p 119 10.4 0.001 0.001 9.140 9.459
rebuild_ks_matrix 119 8.3 0.000 0.000 8.800 8.954
qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.014 8.800 8.954
mp_sum_l 7287 12.8 6.336 8.086 6.336 8.086
qs_ks_update_qs_env 119 7.6 0.001 0.001 7.762 7.914
multiply_cannon_sync_h2d 54864 15.5 5.762 7.155 5.762 7.155
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.282 6.750
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.142 6.247
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.786 5.849
init_scf_run 11 5.9 0.000 0.001 5.364 5.364
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.363 5.364
qs_rho_update_rho_low 119 7.7 0.001 0.001 5.180 5.299
calculate_rho_elec 119 8.7 0.012 0.017 5.180 5.299
sum_up_and_integrate 119 10.3 0.012 0.015 5.230 5.239
integrate_v_rspace 119 11.3 0.002 0.003 5.218 5.228
cp_dbcsr_syevd 50 12.0 0.003 0.003 4.912 4.913
dbcsr_mm_accdrv_process 76910 16.1 1.132 1.789 3.458 4.866
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.583 4.585
cp_fm_redistribute_end 50 14.0 2.339 4.549 2.350 4.555
cp_fm_diag_elpa_base 50 14.0 2.195 4.413 2.200 4.425
rs_pw_transfer 974 11.9 0.012 0.012 3.669 3.816
multiply_cannon_metrocomm1 54864 15.5 0.053 0.057 2.216 3.766
calculate_dm_sparse 119 9.5 0.000 0.001 3.093 3.237
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.005 3.221
apply_single 119 13.6 0.000 0.000 3.005 3.220
density_rs2pw 119 9.7 0.004 0.005 3.016 3.154
jit_kernel_multiply 13 15.8 2.267 2.995 2.267 2.995
calculate_first_density_matrix 1 7.0 0.001 0.003 2.958 2.962
ot_diis_step 108 11.5 0.006 0.006 2.820 2.821
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.783 2.786
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.696 2.765
potential_pw2rs 119 12.3 0.004 0.004 2.521 2.567
make_m2s 4572 13.5 0.054 0.056 2.465 2.554
init_scf_loop 11 6.9 0.001 0.004 2.544 2.546
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.449 2.500
pw_transfer 1439 11.6 0.053 0.059 2.377 2.474
make_images 4572 14.5 0.133 0.139 2.382 2.470
fft_wrap_pw1pw2 1201 12.6 0.007 0.008 2.301 2.402
acc_transpose_blocks 54864 15.5 0.228 0.248 1.878 2.393
wfi_extrapolate 11 7.9 0.001 0.001 2.323 2.323
mp_sum_d 4135 12.0 1.563 2.182 1.563 2.182
grid_integrate_task_list 119 12.3 1.991 2.092 1.991 2.092
fft3d_ps 1201 14.6 0.374 0.483 1.945 2.041
mp_alltoall_d11v 2130 13.8 1.690 1.882 1.690 1.882
fft_wrap_pw1pw2_140 487 13.2 0.183 0.202 1.733 1.835
mp_waitany 12084 13.8 1.387 1.527 1.387 1.527
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.454 1.470
grid_collocate_task_list 119 9.7 1.359 1.447 1.359 1.447
make_images_sizes 4572 15.5 0.004 0.004 1.084 1.365
mp_alltoall_i44 4572 16.5 1.080 1.361 1.080 1.361
prepare_preconditioner 11 7.9 0.000 0.000 1.275 1.308
make_preconditioner 11 8.9 0.000 0.001 1.275 1.308
dbcsr_dot_sd 1205 11.9 0.049 0.061 0.856 1.274
make_full_inverse_cholesky 11 9.9 0.000 0.001 1.208 1.252
acc_transpose_blocks_kernels 54864 16.5 0.245 0.380 0.887 1.222
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=60.677000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/04/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 57.173320E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3066240 0.0% 0.0% 100.0%
average stack size 0.0 0.0 47.9
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 487.460864E+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 10306 303.
MP_Sync 54
MP_Alltoall 2060 808431.
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 0.031 0.069 43.944 43.946
qs_mol_dyn_low 1 2.0 0.003 0.005 43.565 43.573
qs_forces 11 3.9 0.004 0.021 43.462 43.464
qs_energies 11 4.9 0.002 0.006 41.595 41.599
scf_env_do_scf 11 5.9 0.001 0.002 35.757 35.758
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 32.757 32.759
dbcsr_multiply_generic 2286 12.5 0.102 0.105 22.876 23.270
qs_scf_new_mos 108 7.5 0.001 0.001 21.718 21.969
qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.717 21.969
ot_scf_mini 108 9.5 0.003 0.004 20.776 20.952
velocity_verlet 10 3.0 0.009 0.035 20.731 20.732
multiply_cannon 2286 13.5 0.208 0.217 17.053 18.660
multiply_cannon_loop 2286 14.5 0.909 0.974 15.732 17.206
ot_mini 108 10.5 0.001 0.001 12.662 12.902
mp_waitall_1 200699 16.5 6.743 12.182 6.743 12.182
qs_ot_get_derivative 108 11.5 0.001 0.001 10.099 10.279
multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.287 9.838
multiply_cannon_multrec 27432 15.5 1.996 4.518 6.179 9.068
rebuild_ks_matrix 119 8.3 0.000 0.000 8.287 8.430
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 8.287 8.429
qs_ks_update_qs_env 119 7.6 0.001 0.001 7.318 7.449
dbcsr_mm_accdrv_process 47894 16.0 3.118 5.405 4.112 6.050
qs_ot_get_p 119 10.4 0.001 0.001 5.103 5.338
sum_up_and_integrate 119 10.3 0.025 0.028 5.175 5.184
integrate_v_rspace 119 11.3 0.002 0.003 5.150 5.161
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.913 4.957
calculate_rho_elec 119 8.7 0.021 0.024 4.912 4.957
rs_pw_transfer 974 11.9 0.010 0.011 4.194 4.686
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.831 4.684
init_scf_run 11 5.9 0.000 0.001 4.540 4.541
scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.540 4.540
mp_sum_l 7287 12.8 2.276 4.283 2.276 4.283
apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.121 4.182
apply_single 119 13.6 0.000 0.000 3.121 4.181
density_rs2pw 119 9.7 0.004 0.005 3.152 3.650
make_m2s 4572 13.5 0.053 0.056 3.125 3.404
qs_ot_p2m_diag 50 11.0 0.009 0.013 3.373 3.392
make_images 4572 14.5 0.200 0.238 3.034 3.312
init_scf_loop 11 6.9 0.001 0.004 2.970 2.973
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.895 2.896
potential_pw2rs 119 12.3 0.006 0.006 2.836 2.871
multiply_cannon_sync_h2d 27432 15.5 2.175 2.869 2.175 2.869
calculate_first_density_matrix 1 7.0 0.001 0.003 2.793 2.795
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.469 2.562
ot_diis_step 108 11.5 0.011 0.012 2.504 2.505
pw_transfer 1439 11.6 0.066 0.070 2.339 2.409
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.400 2.402
cp_fm_redistribute_end 50 14.0 1.217 2.363 1.223 2.367
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.338 2.340
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.246 2.317
cp_fm_diag_elpa_base 50 14.0 1.108 2.248 1.138 2.293
calculate_dm_sparse 119 9.5 0.000 0.001 2.181 2.260
jit_kernel_multiply 9 16.1 0.942 2.151 0.942 2.151
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.060 2.101
grid_integrate_task_list 119 12.3 1.840 1.957 1.840 1.957
prepare_preconditioner 11 7.9 0.000 0.000 1.910 1.936
make_preconditioner 11 8.9 0.000 0.001 1.910 1.936
make_images_data 4572 15.5 0.045 0.051 1.328 1.928
fft3d_ps 1201 14.6 0.522 0.580 1.798 1.875
make_full_inverse_cholesky 11 9.9 0.000 0.001 1.785 1.858
mp_alltoall_d11v 2130 13.8 1.483 1.667 1.483 1.667
wfi_extrapolate 11 7.9 0.001 0.001 1.661 1.661
hybrid_alltoall_any 4725 16.4 0.051 0.112 1.137 1.659
fft_wrap_pw1pw2_140 487 13.2 0.202 0.212 1.582 1.643
mp_allgather_i34 2286 14.5 0.760 1.572 0.760 1.572
acc_transpose_blocks 27432 15.5 0.110 0.115 1.236 1.555
grid_collocate_task_list 119 9.7 1.272 1.430 1.272 1.430
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.359 1.370
make_images_sizes 4572 15.5 0.005 0.005 0.980 1.334
mp_alltoall_i44 4572 16.5 0.975 1.330 0.975 1.330
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.241 1.290
rs_pw_transfer_PW2RS_50 119 14.3 0.589 0.608 1.062 1.208
mp_sendrecv_dv 16779 12.7 1.128 1.167 1.128 1.167
mp_sum_d 4135 12.0 0.675 1.125 0.675 1.125
mp_waitany 5720 13.7 0.605 1.124 0.605 1.124
rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.149 0.621 1.104
mp_alltoall_z22v 1201 16.6 0.944 1.076 0.944 1.076
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.032 1.046
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.002 1.003
rs_pw_transfer_RS2PW_50 119 11.7 0.278 0.294 0.866 0.950
acc_transpose_blocks_kernels 27432 16.5 0.182 0.272 0.691 0.922
dbcsr_complete_redistribute 329 12.2 0.085 0.114 0.813 0.893
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=43.946000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.818182, yerr=1.695887
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/05/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 59.051995E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3143552 0.0% 0.0% 100.0%
average stack size 0.0 0.0 46.8
marketing flops 2.107587E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 520.519680E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 950976
MPI messages size (bytes):
total size 203.844256E+09
min size 0.000000E+00
max size 1.638400E+06
average size 214.352688E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 179424 2939682816
32768 < size <= 131072 181440 14863564800
131072 < size <= 4194304 330176 183964913216
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63497.
MP_Allreduce 10155 305.
MP_Sync 54
MP_Alltoall 1821 706427.
MP_SendRecv 11067 57667.
MP_ISendRecv 11067 57667.
MP_Wait 21987
MP_ISend 9880 92618.
MP_IRecv 9880 92618.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.038 39.486 39.486
qs_mol_dyn_low 1 2.0 0.003 0.003 39.257 39.265
qs_forces 11 3.9 0.002 0.002 39.192 39.196
qs_energies 11 4.9 0.001 0.001 37.456 37.463
scf_env_do_scf 11 5.9 0.000 0.001 31.852 31.853
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 28.464 28.465
dbcsr_multiply_generic 2286 12.5 0.097 0.098 18.847 19.029
velocity_verlet 10 3.0 0.001 0.001 18.885 18.886
qs_scf_new_mos 108 7.5 0.001 0.001 18.214 18.235
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.213 18.235
ot_scf_mini 108 9.5 0.002 0.002 17.367 17.388
multiply_cannon 2286 13.5 0.197 0.205 14.307 15.027
multiply_cannon_loop 2286 14.5 0.641 0.673 13.229 13.926
ot_mini 108 10.5 0.001 0.001 10.205 10.240
qs_ot_get_derivative 108 11.5 0.001 0.001 8.471 8.488
rebuild_ks_matrix 119 8.3 0.000 0.000 7.502 7.561
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.501 7.560
multiply_cannon_multrec 18288 15.5 1.920 2.849 7.184 7.497
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.641 6.695
dbcsr_mm_accdrv_process 38222 16.0 4.156 5.880 5.180 5.998
mp_waitall_1 158411 16.6 4.206 5.062 4.206 5.062
sum_up_and_integrate 119 10.3 0.031 0.031 4.942 4.946
integrate_v_rspace 119 11.3 0.002 0.003 4.912 4.919
qs_ot_get_p 119 10.4 0.001 0.001 4.695 4.743
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.558 4.563
calculate_rho_elec 119 8.7 0.031 0.032 4.557 4.562
init_scf_run 11 5.9 0.000 0.001 4.301 4.301
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.301 4.301
rs_pw_transfer 974 11.9 0.009 0.010 3.830 4.078
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.141 3.781
init_scf_loop 11 6.9 0.000 0.000 3.360 3.361
density_rs2pw 119 9.7 0.004 0.004 3.006 3.272
qs_ot_p2m_diag 50 11.0 0.012 0.013 3.140 3.146
multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.875 2.894
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.790 2.790
calculate_first_density_matrix 1 7.0 0.000 0.000 2.762 2.763
make_m2s 4572 13.5 0.044 0.045 2.540 2.742
potential_pw2rs 119 12.3 0.007 0.009 2.654 2.674
make_images 4572 14.5 0.191 0.204 2.454 2.657
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.161 2.508
apply_single 119 13.6 0.000 0.000 2.161 2.508
prepare_preconditioner 11 7.9 0.000 0.000 2.466 2.472
make_preconditioner 11 8.9 0.000 0.000 2.466 2.472
pw_transfer 1439 11.6 0.066 0.069 2.371 2.394
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.301 2.391
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.354 2.364
cp_fm_diag_elpa_base 50 14.0 2.322 2.338 2.352 2.362
jit_kernel_multiply 10 15.8 0.973 2.320 0.973 2.320
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.278 2.299
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.149 2.151
calculate_dm_sparse 119 9.5 0.000 0.000 2.094 2.119
mp_sum_l 7287 12.8 1.612 2.030 1.612 2.030
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.973 1.984
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.940 1.956
grid_integrate_task_list 119 12.3 1.792 1.889 1.792 1.889
fft3d_ps 1201 14.6 0.531 0.550 1.768 1.791
ot_diis_step 108 11.5 0.011 0.011 1.659 1.659
fft_wrap_pw1pw2_140 487 13.2 0.251 0.257 1.568 1.586
multiply_cannon_sync_h2d 18288 15.5 1.279 1.489 1.279 1.489
wfi_extrapolate 11 7.9 0.001 0.001 1.475 1.475
make_images_data 4572 15.5 0.045 0.049 1.148 1.420
grid_collocate_task_list 119 9.7 1.245 1.381 1.245 1.381
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.356 1.363
acc_transpose_blocks 18288 15.5 0.076 0.079 1.339 1.361
cp_fm_cholesky_invert 11 10.9 1.175 1.182 1.175 1.182
hybrid_alltoall_any 4725 16.4 0.055 0.113 0.961 1.157
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.101 1.152
mp_alltoall_z22v 1201 16.6 1.029 1.086 1.029 1.086
mp_alltoall_d11v 2130 13.8 0.949 1.076 0.949 1.076
mp_sendrecv_dv 11067 12.7 0.997 1.014 0.997 1.014
make_images_sizes 4572 15.5 0.005 0.005 0.707 1.001
mp_allgather_i34 2286 14.5 0.537 0.999 0.537 0.999
mp_alltoall_i44 4572 16.5 0.702 0.996 0.702 0.996
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.977 0.980
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.937 0.944
rs_pw_transfer_PW2RS_50 119 14.3 0.401 0.412 0.865 0.909
acc_transpose_blocks_kernels 18288 16.5 0.212 0.220 0.888 0.899
mp_waitany 9880 13.7 0.628 0.896 0.628 0.896
rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.122 0.581 0.841
rs_pw_transfer_RS2PW_50 119 11.7 0.243 0.251 0.780 0.804
dbcsr_complete_redistribute 329 12.2 0.093 0.104 0.686 0.801
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=39.486000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.363636, yerr=1.822722
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 554.823680E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1042416
MPI messages size (bytes):
total size 150.443262E+09
min size 0.000000E+00
max size 1.188816E+06
average size 144.321719E+03
MPI breakdown and total messages size (bytes):
size <= 128 228256 0
128 < size <= 8192 126888 1039466496
8192 < size <= 32768 191472 3137077248
32768 < size <= 131072 295800 25899827200
131072 < size <= 4194304 200000 120367247040
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63496.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 2412273.
MP_SendRecv 8211 74133.
MP_ISendRecv 8211 74133.
MP_Wait 16271
MP_ISend 7280 135929.
MP_IRecv 7280 135929.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.013 0.029 37.424 37.424
qs_mol_dyn_low 1 2.0 0.003 0.003 36.725 36.733
qs_forces 11 3.9 0.002 0.003 36.670 36.671
qs_energies 11 4.9 0.001 0.001 34.901 34.906
scf_env_do_scf 11 5.9 0.000 0.001 29.764 29.765
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 26.122 26.122
dbcsr_multiply_generic 2286 12.5 0.098 0.102 18.716 18.894
velocity_verlet 10 3.0 0.001 0.001 18.719 18.721
qs_scf_new_mos 108 7.5 0.001 0.001 17.168 17.223
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.167 17.222
ot_scf_mini 108 9.5 0.002 0.003 16.218 16.272
multiply_cannon 2286 13.5 0.224 0.262 14.777 15.308
multiply_cannon_loop 2286 14.5 0.948 0.981 13.779 14.280
ot_mini 108 10.5 0.001 0.001 9.833 9.899
multiply_cannon_multrec 27432 15.5 2.381 3.266 8.635 9.113
qs_ot_get_derivative 108 11.5 0.001 0.001 7.999 8.053
dbcsr_mm_accdrv_process 47916 15.9 5.213 7.128 6.162 7.349
rebuild_ks_matrix 119 8.3 0.000 0.000 6.875 6.934
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.874 6.933
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.098 6.149
sum_up_and_integrate 119 10.3 0.035 0.037 4.056 4.064
integrate_v_rspace 119 11.3 0.003 0.003 4.021 4.029
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.836 3.868
calculate_rho_elec 119 8.7 0.040 0.046 3.836 3.868
qs_ot_get_p 119 10.4 0.001 0.001 3.730 3.801
init_scf_run 11 5.9 0.000 0.001 3.798 3.798
scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.797 3.798
init_scf_loop 11 6.9 0.000 0.000 3.620 3.620
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.818 3.293
mp_waitall_1 137007 16.6 2.238 2.882 2.238 2.882
prepare_preconditioner 11 7.9 0.000 0.000 2.746 2.755
make_preconditioner 11 8.9 0.000 0.000 2.746 2.755
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.344 2.676
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.126 2.603
apply_single 119 13.6 0.000 0.000 2.126 2.603
make_m2s 4572 13.5 0.054 0.055 2.392 2.516
rs_pw_transfer 974 11.9 0.009 0.009 2.328 2.507
make_images 4572 14.5 0.271 0.335 2.285 2.408
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.369 2.377
density_rs2pw 119 9.7 0.004 0.004 2.189 2.376
calculate_first_density_matrix 1 7.0 0.000 0.000 2.326 2.327
pw_transfer 1439 11.6 0.066 0.070 2.152 2.188
calculate_dm_sparse 119 9.5 0.000 0.000 2.041 2.110
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.059 2.099
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.012 2.039
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.035 2.035
grid_integrate_task_list 119 12.3 1.829 1.894 1.829 1.894
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.871 1.873
jit_kernel_multiply 10 15.8 0.889 1.815 0.889 1.815
ot_diis_step 108 11.5 0.012 0.012 1.792 1.793
potential_pw2rs 119 12.3 0.009 0.010 1.781 1.786
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.761 1.769
cp_fm_diag_elpa_base 50 14.0 1.724 1.741 1.758 1.766
fft_wrap_pw1pw2_140 487 13.2 0.289 0.304 1.670 1.712
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.690 1.702
mp_sum_l 7287 12.8 1.124 1.679 1.124 1.679
fft3d_ps 1201 14.6 0.558 0.608 1.497 1.521
acc_transpose_blocks 27432 15.5 0.111 0.113 1.487 1.516
multiply_cannon_metrocomm3 27432 15.5 0.038 0.040 0.895 1.503
wfi_extrapolate 11 7.9 0.001 0.001 1.408 1.408
grid_collocate_task_list 119 9.7 1.249 1.364 1.249 1.364
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.217 1.229
cp_fm_upper_to_full 72 14.2 0.835 1.189 0.835 1.189
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.128 1.144
dbcsr_complete_redistribute 329 12.2 0.118 0.143 0.809 1.086
make_images_data 4572 15.5 0.045 0.048 0.945 1.082
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.065 1.066
multiply_cannon_sync_h2d 27432 15.5 0.990 1.034 0.990 1.034
hybrid_alltoall_any 4725 16.4 0.062 0.150 0.814 1.031
mp_alltoall_d11v 2130 13.8 0.821 0.932 0.821 0.932
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.870 0.876
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.870
acc_transpose_blocks_kernels 27432 16.5 0.269 0.276 0.850 0.868
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.585 0.856
cp_fm_cholesky_invert 11 10.9 0.852 0.855 0.852 0.855
mp_alltoall_z22v 1201 16.6 0.823 0.848 0.823 0.848
multiply_cannon_metrocomm1 27432 15.5 0.034 0.035 0.283 0.800
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.424000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.181818, yerr=2.248967
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 601.911296E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 219456
MPI messages size (bytes):
total size 97.042514E+09
min size 0.000000E+00
max size 3.276800E+06
average size 442.195750E+03
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 101892 3336634368
32768 < size <= 131072 0 0
131072 < size <= 4194304 116112 93705670464
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8156 20.
MP_Alltoall 8655 64935.
MP_ISend 36532 168375.
MP_IRecv 36532 168349.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63495.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 3682667.
MP_SendRecv 5355 94533.
MP_ISendRecv 5355 94533.
MP_Wait 11335
MP_ISend 5200 225425.
MP_IRecv 5200 225425.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.021 0.033 30.439 30.439
qs_mol_dyn_low 1 2.0 0.003 0.003 30.194 30.202
qs_forces 11 3.9 0.002 0.002 30.081 30.082
qs_energies 11 4.9 0.001 0.001 28.316 28.319
scf_env_do_scf 11 5.9 0.000 0.001 22.951 22.951
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 20.314 20.315
velocity_verlet 10 3.0 0.001 0.001 15.447 15.453
dbcsr_multiply_generic 2286 12.5 0.094 0.099 13.068 13.156
qs_scf_new_mos 108 7.5 0.001 0.001 11.706 11.732
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.706 11.731
ot_scf_mini 108 9.5 0.002 0.002 10.991 11.021
multiply_cannon 2286 13.5 0.229 0.238 10.187 10.717
multiply_cannon_loop 2286 14.5 0.332 0.343 9.246 9.460
rebuild_ks_matrix 119 8.3 0.000 0.000 6.349 6.376
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.349 6.376
ot_mini 108 10.5 0.001 0.001 6.045 6.079
multiply_cannon_multrec 9144 15.5 1.617 1.862 5.819 6.029
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.659 5.684
qs_ot_get_derivative 108 11.5 0.001 0.001 4.716 4.746
dbcsr_mm_accdrv_process 12550 15.8 3.402 4.133 4.101 4.204
sum_up_and_integrate 119 10.3 0.038 0.042 3.974 3.980
integrate_v_rspace 119 11.3 0.003 0.003 3.936 3.943
init_scf_run 11 5.9 0.000 0.001 3.907 3.907
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.907 3.907
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.831 3.840
calculate_rho_elec 119 8.7 0.060 0.061 3.831 3.839
qs_ot_get_p 119 10.4 0.001 0.001 3.092 3.129
calculate_first_density_matrix 1 7.0 0.000 0.000 2.673 2.673
init_scf_loop 11 6.9 0.000 0.000 2.612 2.614
mp_waitall_1 115863 16.7 1.843 2.299 1.843 2.299
pw_transfer 1439 11.6 0.066 0.070 2.269 2.282
density_rs2pw 119 9.7 0.004 0.004 2.099 2.242
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.175 2.189
rs_pw_transfer 974 11.9 0.008 0.008 2.023 2.153
make_m2s 4572 13.5 0.034 0.035 1.959 2.113
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.034 2.035
make_images 4572 14.5 0.267 0.302 1.869 2.021
qs_ot_p2m_diag 50 11.0 0.022 0.023 2.012 2.015
grid_integrate_task_list 119 12.3 1.856 1.920 1.856 1.920
prepare_preconditioner 11 7.9 0.000 0.000 1.868 1.873
make_preconditioner 11 8.9 0.000 0.000 1.868 1.873
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.809 1.823
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.802 1.802
calculate_dm_sparse 119 9.5 0.000 0.000 1.783 1.799
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.753 1.783
fft_wrap_pw1pw2_140 487 13.2 0.365 0.374 1.706 1.721
potential_pw2rs 119 12.3 0.010 0.011 1.668 1.674
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.644 1.665
jit_kernel_multiply 9 15.8 0.661 1.637 0.661 1.637
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.536 1.544
cp_fm_diag_elpa_base 50 14.0 1.506 1.525 1.534 1.542
fft3d_ps 1201 14.6 0.563 0.575 1.509 1.521
grid_collocate_task_list 119 9.7 1.299 1.422 1.299 1.422
acc_transpose_blocks 9144 15.5 0.038 0.039 1.308 1.319
ot_diis_step 108 11.5 0.012 0.012 1.308 1.309
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.259 1.274
qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.238 1.240
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.177 1.208
apply_single 119 13.6 0.000 0.000 1.176 1.207
wfi_extrapolate 11 7.9 0.001 0.001 1.179 1.179
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.163 1.168
make_images_data 4572 15.5 0.039 0.042 0.912 1.110
acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 1.063 1.071
hybrid_alltoall_any 4725 16.4 0.063 0.175 0.822 1.070
cp_fm_cholesky_invert 11 10.9 0.955 0.958 0.955 0.958
jit_kernel_transpose 5 15.6 0.946 0.953 0.946 0.953
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.866 0.914
mp_alltoall_d11v 2130 13.8 0.815 0.873 0.815 0.873
mp_alltoall_z22v 1201 16.6 0.820 0.854 0.820 0.854
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.818 0.821
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.770 0.779
multiply_cannon_sync_h2d 9144 15.5 0.703 0.774 0.703 0.774
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.692 0.739
mp_allgather_i34 2286 14.5 0.271 0.705 0.271 0.705
multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.493 0.614
mp_waitany 5200 13.7 0.492 0.612 0.492 0.612
dbcsr_complete_redistribute 329 12.2 0.169 0.213 0.584 0.612
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.439000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=569.181818, yerr=4.839575
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 762.322944E+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 10154 429.
MP_Sync 54
MP_Alltoall 1582 7383731.
MP_SendRecv 2499 189067.
MP_ISendRecv 2499 189067.
MP_Wait 6399
MP_ISend 3120 546875.
MP_IRecv 3120 546875.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.049 0.061 43.688 43.689
qs_mol_dyn_low 1 2.0 0.003 0.003 43.299 43.306
qs_forces 11 3.9 0.002 0.002 43.241 43.242
qs_energies 11 4.9 0.001 0.001 41.194 41.198
scf_env_do_scf 11 5.9 0.001 0.001 35.094 35.094
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.831 26.832
velocity_verlet 10 3.0 0.001 0.001 24.473 24.478
dbcsr_multiply_generic 2286 12.5 0.102 0.103 18.205 18.399
qs_scf_new_mos 108 7.5 0.001 0.001 16.689 16.784
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.689 16.783
ot_scf_mini 108 9.5 0.002 0.002 15.567 15.670
multiply_cannon 2286 13.5 0.304 0.315 14.056 15.048
multiply_cannon_loop 2286 14.5 0.347 0.352 12.715 13.681
ot_mini 108 10.5 0.001 0.001 9.254 9.376
multiply_cannon_multrec 9144 15.5 3.513 5.076 8.731 8.853
init_scf_loop 11 6.9 0.000 0.000 8.233 8.235
rebuild_ks_matrix 119 8.3 0.000 0.000 7.543 7.696
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.542 7.695
qs_ot_get_derivative 108 11.5 0.001 0.001 7.167 7.270
prepare_preconditioner 11 7.9 0.000 0.000 7.217 7.233
make_preconditioner 11 8.9 0.000 0.000 7.217 7.233
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.770 7.105
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.806 6.943
dbcsr_mm_accdrv_process 12550 15.8 4.183 5.695 5.092 6.497
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.520 4.587
cp_fm_upper_to_full 72 14.2 3.204 4.586 3.204 4.586
calculate_rho_elec 119 8.7 0.119 0.122 4.520 4.586
sum_up_and_integrate 119 10.3 0.064 0.066 4.170 4.178
integrate_v_rspace 119 11.3 0.003 0.004 4.106 4.113
init_scf_run 11 5.9 0.000 0.001 4.063 4.063
scf_env_initial_rho_setup 11 6.9 0.008 0.008 4.063 4.063
mp_waitall_1 94719 16.7 2.742 3.789 2.742 3.789
qs_ot_get_p 119 10.4 0.001 0.001 3.482 3.619
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.613 3.021
dbcsr_complete_redistribute 329 12.2 0.286 0.292 2.040 2.899
pw_transfer 1439 11.6 0.068 0.069 2.809 2.814
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.710 2.715
make_m2s 4572 13.5 0.038 0.038 2.478 2.705
make_images 4572 14.5 0.349 0.379 2.357 2.583
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.698 2.538
calculate_first_density_matrix 1 7.0 0.000 0.000 2.443 2.511
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.229 2.507
apply_single 119 13.6 0.000 0.000 2.229 2.507
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.481 2.414
calculate_dm_sparse 119 9.5 0.000 0.000 2.323 2.377
density_rs2pw 119 9.7 0.004 0.004 2.334 2.359
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.442 2.274
fft_wrap_pw1pw2_140 487 13.2 0.619 0.623 2.261 2.268
mp_alltoall_i22 627 13.8 1.429 2.235 1.429 2.235
qs_ot_p2m_diag 50 11.0 0.043 0.044 2.131 2.134
grid_integrate_task_list 119 12.3 2.069 2.089 2.069 2.089
ot_diis_step 108 11.5 0.014 0.014 2.055 2.056
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.883 1.884
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.798 1.851
mp_sum_l 7287 12.8 1.127 1.849 1.127 1.849
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.838 1.840
qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.760 1.761
fft3d_ps 1201 14.6 0.599 0.609 1.725 1.731
cp_fm_cholesky_invert 11 10.9 1.699 1.703 1.699 1.703
rs_pw_transfer 974 11.9 0.009 0.009 1.648 1.673
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.608 1.647
hybrid_alltoall_any 4725 16.4 0.087 0.147 1.239 1.539
potential_pw2rs 119 12.3 0.014 0.014 1.529 1.533
grid_collocate_task_list 119 9.7 1.514 1.525 1.514 1.525
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.515 1.515
cp_fm_diag_elpa_base 50 14.0 1.366 1.420 1.513 1.513
make_images_data 4572 15.5 0.042 0.045 1.214 1.510
wfi_extrapolate 11 7.9 0.001 0.001 1.468 1.468
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.351 1.412
mp_alltoall_d11v 2130 13.8 1.246 1.315 1.246 1.315
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.192 1.216
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.096 1.113
jit_kernel_multiply 6 15.6 0.881 1.081 0.881 1.081
multiply_cannon_sync_h2d 9144 15.5 1.044 1.047 1.044 1.047
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.982 1.033
mp_alltoall_z22v 1201 16.6 0.990 1.009 0.990 1.009
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.952 0.967
acc_transpose_blocks 9144 15.5 0.039 0.039 0.947 0.957
qs_create_task_list 11 7.9 0.001 0.001 0.939 0.952
generate_qs_task_list 11 8.9 0.368 0.388 0.938 0.951
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.689000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=717.272727, yerr=13.843876
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 501.522432E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 8483040
MPI messages size (bytes):
total size 1.160510E+12
min size 0.000000E+00
max size 1.161504E+06
average size 136.803609E+03
MPI breakdown and total messages size (bytes):
size <= 128 1836752 0
128 < size <= 8192 1040592 8524529664
8192 < size <= 32768 1486976 24362614784
32768 < size <= 131072 2491776 216971345920
131072 < size <= 4194304 1626944 910632720448
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66218.
MP_Allreduce 9776 488.
MP_Sync 52
MP_Alltoall 1938 1798545.
MP_SendRecv 20900 9096.
MP_ISendRecv 20900 9096.
MP_Wait 37268
MP_ISend 14300 82312.
MP_IRecv 14300 82312.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.037 0.067 83.945 83.946
qs_mol_dyn_low 1 2.0 0.003 0.004 83.511 83.520
qs_forces 11 3.9 0.003 0.005 83.442 83.443
qs_energies 11 4.9 0.003 0.020 80.502 80.515
scf_env_do_scf 11 5.9 0.001 0.001 71.280 71.283
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.622 65.623
dbcsr_multiply_generic 2055 12.4 0.107 0.111 51.262 51.483
qs_scf_new_mos 99 7.5 0.001 0.001 47.763 47.876
qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.762 47.876
ot_scf_mini 99 9.5 0.002 0.003 45.338 45.424
velocity_verlet 10 3.0 0.001 0.001 43.997 43.998
multiply_cannon 2055 13.4 0.179 0.185 42.412 43.358
multiply_cannon_loop 2055 14.4 1.519 1.548 41.420 42.410
ot_mini 99 10.5 0.001 0.001 26.676 26.749
qs_ot_get_derivative 99 11.5 0.001 0.001 19.931 20.000
multiply_cannon_multrec 49320 15.4 12.395 13.097 17.248 17.901
rebuild_ks_matrix 110 8.3 0.000 0.000 14.860 14.980
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.859 14.980
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.985 13.086
mp_waitall_1 220248 16.4 11.154 11.928 11.154 11.928
multiply_cannon_sync_h2d 49320 15.4 10.275 10.877 10.275 10.877
qs_ot_get_p 110 10.4 0.001 0.001 10.119 10.221
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.745 8.277
multiply_cannon_metrocomm3 49320 15.4 0.079 0.082 6.612 7.760
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.202 7.677
apply_single 110 13.6 0.000 0.001 7.201 7.677
sum_up_and_integrate 110 10.3 0.036 0.043 7.338 7.352
integrate_v_rspace 110 11.3 0.003 0.004 7.302 7.325
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.944 7.081
calculate_rho_elec 110 8.6 0.021 0.026 6.944 7.080
init_scf_run 11 5.9 0.000 0.001 7.021 7.022
scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.021 7.021
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.870 6.907
ot_diis_step 99 11.5 0.005 0.005 6.553 6.553
cp_dbcsr_syevd 48 12.0 0.003 0.003 5.937 5.937
init_scf_loop 11 6.9 0.001 0.004 5.623 5.624
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.485 5.532
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.363 5.399
cp_fm_diag_elpa_base 48 14.0 5.350 5.386 5.361 5.397
mp_sum_l 6594 12.7 4.315 4.980 4.315 4.980
dbcsr_mm_accdrv_process 87628 16.1 1.908 1.975 4.727 4.956
rs_pw_transfer 902 11.9 0.012 0.013 3.970 4.603
density_rs2pw 110 9.6 0.004 0.005 3.640 4.220
make_m2s 4110 13.4 0.061 0.066 4.075 4.194
wfi_extrapolate 11 7.9 0.001 0.001 4.181 4.181
make_images 4110 14.4 0.177 0.189 3.979 4.101
calculate_dm_sparse 110 9.5 0.001 0.001 3.816 3.916
multiply_cannon_metrocomm1 49320 15.4 0.062 0.064 2.519 3.681
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.627 3.630
prepare_preconditioner 11 7.9 0.000 0.000 3.438 3.455
make_preconditioner 11 8.9 0.000 0.002 3.438 3.455
grid_integrate_task_list 110 12.3 3.277 3.432 3.277 3.432
pw_transfer 1331 11.6 0.055 0.066 3.327 3.418
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.281 3.364
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.238 3.331
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.245 3.298
make_full_inverse_cholesky 11 9.9 0.000 0.001 3.216 3.271
potential_pw2rs 110 12.3 0.006 0.007 2.803 2.835
fft_wrap_pw1pw2_140 451 13.1 0.457 0.499 2.716 2.815
calculate_first_density_matrix 1 7.0 0.000 0.002 2.735 2.741
mp_alltoall_d11v 2046 13.8 2.163 2.627 2.163 2.627
jit_kernel_multiply 13 15.9 2.544 2.575 2.544 2.575
mp_waitany 14300 13.8 1.893 2.543 1.893 2.543
fft3d_ps 1111 14.6 0.783 0.872 2.426 2.499
grid_collocate_task_list 110 9.6 2.156 2.403 2.156 2.403
acc_transpose_blocks 49320 15.4 0.209 0.217 2.109 2.173
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.008 2.025
make_images_data 4110 15.4 0.043 0.046 1.849 1.976
mp_sum_d 3889 11.9 1.374 1.924 1.374 1.924
hybrid_alltoall_any 4261 16.3 0.083 0.480 1.601 1.865
cp_fm_cholesky_invert 11 10.9 1.853 1.857 1.853 1.857
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.678 1.700
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.946000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.000000, yerr=2.923261
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 590.372864E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1972800
MPI messages size (bytes):
total size 1.077520E+12
min size 0.000000E+00
max size 4.537280E+06
average size 546.188250E+03
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 222984 1826684928
8192 < size <= 32768 520356 13399818240
32768 < size <= 131072 372336 35386294272
131072 < size <= 4194304 787758 788321309808
4194304 < size <= 16777216 54450 238588003280
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66437.
MP_Allreduce 9775 566.
MP_Sync 52
MP_Alltoall 1717 1723921.
MP_SendRecv 10340 26400.
MP_ISendRecv 10340 26400.
MP_Wait 22352
MP_ISend 10164 155761.
MP_IRecv 10164 155761.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.039 0.060 74.891 74.892
qs_mol_dyn_low 1 2.0 0.007 0.034 74.414 74.425
qs_forces 11 3.9 0.005 0.018 74.339 74.344
qs_energies 11 4.9 0.004 0.028 70.840 70.849
scf_env_do_scf 11 5.9 0.000 0.001 61.643 61.647
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 52.939 52.940
velocity_verlet 10 3.0 0.001 0.001 39.006 39.007
dbcsr_multiply_generic 2055 12.4 0.117 0.121 38.801 38.977
qs_scf_new_mos 99 7.5 0.001 0.001 35.295 35.401
qs_scf_loop_do_ot 99 8.5 0.001 0.001 35.294 35.400
ot_scf_mini 99 9.5 0.003 0.003 33.556 33.658
multiply_cannon 2055 13.4 0.221 0.240 31.337 32.599
multiply_cannon_loop 2055 14.4 0.927 0.950 29.860 30.858
ot_mini 99 10.5 0.001 0.001 19.174 19.282
multiply_cannon_multrec 24660 15.4 7.632 9.050 13.831 15.279
rebuild_ks_matrix 110 8.3 0.000 0.000 14.614 14.765
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 14.613 14.765
qs_ot_get_derivative 99 11.5 0.001 0.002 13.270 13.366
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.828 12.961
mp_waitall_1 176588 16.5 8.472 10.839 8.472 10.839
init_scf_loop 11 6.9 0.000 0.001 8.654 8.656
multiply_cannon_metrocomm3 24660 15.4 0.067 0.071 5.279 7.815
multiply_cannon_sync_h2d 24660 15.4 6.938 7.805 6.938 7.805
qs_ot_get_p 110 10.4 0.001 0.001 7.615 7.762
sum_up_and_integrate 110 10.3 0.053 0.060 7.395 7.408
integrate_v_rspace 110 11.3 0.002 0.003 7.342 7.354
apply_preconditioner_dbcsr 110 12.6 0.000 0.001 6.600 7.341
apply_single 110 13.6 0.000 0.001 6.600 7.341
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.929 6.941
calculate_rho_elec 110 8.6 0.040 0.048 6.929 6.940
init_scf_run 11 5.9 0.000 0.001 6.667 6.667
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.666 6.667
prepare_preconditioner 11 7.9 0.000 0.000 6.547 6.562
make_preconditioner 11 8.9 0.000 0.000 6.547 6.562
dbcsr_mm_accdrv_process 52282 16.1 4.512 5.405 6.039 6.405
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.086 6.263
ot_diis_step 99 11.5 0.010 0.012 5.849 5.849
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.944 5.656
qs_ot_p2m_diag 48 11.0 0.029 0.044 5.480 5.505
make_m2s 4110 13.4 0.057 0.060 4.808 5.310
make_images 4110 14.4 0.402 0.446 4.699 5.197
cp_dbcsr_syevd 48 12.0 0.003 0.003 5.007 5.008
rs_pw_transfer 902 11.9 0.012 0.013 3.954 4.647
density_rs2pw 110 9.6 0.004 0.005 3.989 4.644
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.310 4.322
cp_fm_diag_elpa_base 48 14.0 4.251 4.280 4.307 4.318
pw_transfer 1331 11.6 0.067 0.077 4.128 4.288
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.020 4.181
wfi_extrapolate 11 7.9 0.001 0.002 3.794 3.795
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.517 3.571
grid_integrate_task_list 110 12.3 3.150 3.415 3.150 3.415
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.338 3.342
fft_wrap_pw1pw2_140 451 13.1 0.517 0.536 3.169 3.326
fft3d_ps 1111 14.6 1.112 1.335 2.997 3.169
make_images_data 4110 15.4 0.047 0.050 2.628 3.163
potential_pw2rs 110 12.3 0.008 0.009 3.107 3.140
calculate_dm_sparse 110 9.5 0.001 0.001 3.101 3.129
cp_fm_cholesky_invert 11 10.9 3.077 3.085 3.077 3.085
hybrid_alltoall_any 4261 16.3 0.103 0.444 2.278 3.055
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.938 2.991
mp_sum_l 6594 12.7 2.056 2.796 2.056 2.796
calculate_first_density_matrix 1 7.0 0.001 0.005 2.766 2.769
mp_alltoall_d11v 2046 13.8 2.010 2.540 2.010 2.540
grid_collocate_task_list 110 9.6 2.098 2.540 2.098 2.540
jit_kernel_multiply 11 16.3 1.178 2.097 1.178 2.097
qs_ot_get_orbitals 99 10.5 0.001 0.001 2.051 2.081
mp_waitany 10164 13.8 1.390 2.043 1.390 2.043
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.945 1.961
qs_energies_init_hamiltonians 11 5.9 0.002 0.006 1.947 1.952
mp_allgather_i34 2055 14.4 0.802 1.871 0.802 1.871
multiply_cannon_metrocomm4 22605 15.4 0.078 0.083 0.802 1.863
cp_fm_cholesky_decompose 22 10.9 1.761 1.768 1.761 1.768
rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.216 1.057 1.716
mp_alltoall_z22v 1111 16.6 1.593 1.686 1.593 1.686
mp_irecv_dv 57340 16.2 0.675 1.648 0.675 1.648
dbcsr_complete_redistribute 325 12.2 0.232 0.288 1.331 1.624
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.601 1.611
acc_transpose_blocks 24660 15.4 0.112 0.116 1.583 1.607
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=74.892000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.909091, yerr=6.734640
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 661.520384E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 854880
MPI messages size (bytes):
total size 708.322787E+09
min size 0.000000E+00
max size 6.553600E+06
average size 828.564000E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 222984 7302414336
32768 < size <= 131072 153888 10085203968
131072 < size <= 4194304 389376 200257044480
4194304 < size <= 16777216 82208 490679162176
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66428.
MP_Allreduce 9774 562.
MP_Sync 52
MP_Alltoall 1496 4511006.
MP_SendRecv 6820 27424.
MP_ISendRecv 6820 27424.
MP_Wait 25498
MP_ISend 17072 115022.
MP_IRecv 17072 115022.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.062 0.079 67.263 67.264
qs_mol_dyn_low 1 2.0 0.003 0.003 66.717 66.727
qs_forces 11 3.9 0.003 0.003 66.653 66.654
qs_energies 11 4.9 0.001 0.001 63.316 63.328
scf_env_do_scf 11 5.9 0.000 0.001 54.934 54.934
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 44.934 44.935
velocity_verlet 10 3.0 0.001 0.001 36.247 36.248
dbcsr_multiply_generic 2055 12.4 0.110 0.116 30.471 31.113
qs_scf_new_mos 99 7.5 0.001 0.001 28.600 28.707
qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.599 28.706
ot_scf_mini 99 9.5 0.002 0.003 27.256 27.378
multiply_cannon 2055 13.4 0.213 0.225 22.733 24.627
multiply_cannon_loop 2055 14.4 0.621 0.637 21.286 23.166
ot_mini 99 10.5 0.001 0.001 15.071 15.208
rebuild_ks_matrix 110 8.3 0.000 0.000 13.139 13.399
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.138 13.399
mp_waitall_1 139946 16.5 8.104 12.270 8.104 12.270
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.572 11.815
qs_ot_get_derivative 99 11.5 0.001 0.001 10.474 10.594
multiply_cannon_multrec 16440 15.4 3.872 4.815 9.575 10.472
init_scf_loop 11 6.9 0.000 0.000 9.959 9.960
multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 4.636 8.710
prepare_preconditioner 11 7.9 0.000 0.000 8.105 8.126
make_preconditioner 11 8.9 0.000 0.000 8.105 8.126
make_full_inverse_cholesky 11 9.9 0.000 0.000 7.375 7.770
qs_ot_get_p 110 10.4 0.001 0.001 7.069 7.248
sum_up_and_integrate 110 10.3 0.061 0.061 7.129 7.145
integrate_v_rspace 110 11.3 0.003 0.003 7.068 7.085
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.734 6.755
calculate_rho_elec 110 8.6 0.059 0.059 6.733 6.754
init_scf_run 11 5.9 0.000 0.001 5.913 5.913
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.913 5.913
dbcsr_mm_accdrv_process 34862 16.1 4.672 5.252 5.560 5.736
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.999 5.413
apply_single 110 13.6 0.000 0.000 4.999 5.413
make_m2s 4110 13.4 0.050 0.051 4.867 5.208
make_images 4110 14.4 0.394 0.515 4.751 5.094
qs_ot_p2m_diag 48 11.0 0.042 0.044 5.025 5.039
density_rs2pw 110 9.6 0.004 0.005 3.695 4.967
rs_pw_transfer 902 11.9 0.010 0.011 3.438 4.693
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.596 4.597
ot_diis_step 99 11.5 0.010 0.011 4.511 4.511
multiply_cannon_sync_h2d 16440 15.4 3.685 4.236 3.685 4.236
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.525 4.145
pw_transfer 1331 11.6 0.066 0.076 4.035 4.048
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.928 3.942
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.874 3.883
cp_fm_diag_elpa_base 48 14.0 3.796 3.831 3.872 3.881
cp_fm_cholesky_invert 11 10.9 3.432 3.441 3.432 3.441
grid_integrate_task_list 110 12.3 3.192 3.432 3.192 3.432
wfi_extrapolate 11 7.9 0.001 0.001 3.318 3.318
make_images_data 4110 15.4 0.043 0.047 2.773 3.302
fft_wrap_pw1pw2_140 451 13.1 0.634 0.644 3.229 3.247
hybrid_alltoall_any 4261 16.3 0.106 0.380 2.457 3.215
mp_sum_l 6594 12.7 2.265 3.116 2.265 3.116
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.920 2.990
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.927 2.929
potential_pw2rs 110 12.3 0.011 0.012 2.791 2.802
fft3d_ps 1111 14.6 1.091 1.099 2.753 2.765
calculate_dm_sparse 110 9.5 0.001 0.001 2.629 2.663
mp_waitany 17072 13.8 1.278 2.598 1.278 2.598
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.486 2.578
calculate_first_density_matrix 1 7.0 0.000 0.000 2.498 2.499
grid_collocate_task_list 110 9.6 2.118 2.498 2.118 2.498
multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.886 2.496
mp_alltoall_d11v 2046 13.8 2.120 2.427 2.120 2.427
mp_irecv_dv 48980 15.7 0.816 2.368 0.816 2.368
rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.180 0.948 2.212
dbcsr_complete_redistribute 325 12.2 0.318 0.375 1.659 2.147
cp_fm_cholesky_decompose 22 10.9 2.042 2.062 2.042 2.062
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.978 1.978
mp_allgather_i34 2055 14.4 0.769 1.931 0.769 1.931
cp_fm_upper_to_full 70 14.2 1.425 1.847 1.425 1.847
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.764 1.786
jit_kernel_multiply 9 16.4 0.500 1.721 0.500 1.721
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.120 1.600
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.474 1.517
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.483 1.495
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.363 1.480
mp_alltoall_z22v 1111 16.6 1.451 1.474 1.451 1.474
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=67.264000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.818182, yerr=7.894972
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 735.809536E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 937080
MPI messages size (bytes):
total size 523.723932E+09
min size 0.000000E+00
max size 4.537280E+06
average size 558.889250E+03
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 264 2162688
8192 < size <= 32768 304932 8165326848
32768 < size <= 131072 110640 6338641920
131072 < size <= 4194304 489498 400769458320
4194304 < size <= 16777216 24750 108449092400
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66426.
MP_Allreduce 9774 603.
MP_Sync 52
MP_Alltoall 1496 5863162.
MP_SendRecv 5060 43184.
MP_ISendRecv 5060 43184.
MP_Wait 20042
MP_ISend 13376 163145.
MP_IRecv 13376 163145.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.067 0.130 72.736 72.737
qs_mol_dyn_low 1 2.0 0.004 0.014 72.177 72.186
qs_forces 11 3.9 0.003 0.003 72.090 72.092
qs_energies 11 4.9 0.003 0.018 68.533 68.538
scf_env_do_scf 11 5.9 0.001 0.001 59.703 59.705
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 46.108 46.110
velocity_verlet 10 3.0 0.001 0.001 41.005 41.009
dbcsr_multiply_generic 2055 12.4 0.114 0.120 31.116 31.402
qs_scf_new_mos 99 7.5 0.001 0.001 29.841 29.944
qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.841 29.943
ot_scf_mini 99 9.5 0.003 0.004 28.117 28.222
multiply_cannon 2055 13.4 0.245 0.263 23.013 24.255
multiply_cannon_loop 2055 14.4 0.892 0.915 21.242 21.999
ot_mini 99 10.5 0.001 0.001 15.395 15.515
multiply_cannon_multrec 24660 15.4 4.226 6.849 12.648 13.851
init_scf_loop 11 6.9 0.001 0.006 13.538 13.540
rebuild_ks_matrix 110 8.3 0.000 0.000 12.858 12.965
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.858 12.965
prepare_preconditioner 11 7.9 0.000 0.000 11.711 11.726
make_preconditioner 11 8.9 0.001 0.006 11.711 11.725
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.350 11.445
make_full_inverse_cholesky 11 9.9 0.000 0.001 9.855 11.395
qs_ot_get_derivative 99 11.5 0.001 0.001 11.072 11.178
dbcsr_mm_accdrv_process 52304 16.0 6.884 8.352 8.274 9.214
mp_waitall_1 121746 16.5 5.230 7.855 5.230 7.855
qs_ot_get_p 110 10.4 0.001 0.001 7.451 7.591
sum_up_and_integrate 110 10.3 0.067 0.071 7.100 7.114
integrate_v_rspace 110 11.3 0.003 0.003 7.033 7.047
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.873 6.886
calculate_rho_elec 110 8.6 0.078 0.082 6.872 6.885
make_m2s 4110 13.4 0.059 0.062 6.138 6.730
make_images 4110 14.4 0.578 0.702 5.995 6.588
init_scf_run 11 5.9 0.000 0.001 5.933 5.933
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.933 5.933
qs_ot_p2m_diag 48 11.0 0.055 0.065 5.341 5.357
cp_fm_upper_to_full 70 14.2 3.504 5.095 3.504 5.095
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.800 4.801
ot_diis_step 99 11.5 0.011 0.011 4.258 4.259
density_rs2pw 110 9.6 0.004 0.004 3.731 4.253
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.150 4.233
apply_single 110 13.6 0.000 0.000 4.149 4.232
pw_transfer 1331 11.6 0.066 0.077 4.090 4.134
dbcsr_complete_redistribute 325 12.2 0.407 0.453 2.929 4.132
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.064 4.073
cp_fm_diag_elpa_base 48 14.0 3.889 3.957 4.061 4.069
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.983 4.032
rs_pw_transfer 902 11.9 0.010 0.011 3.300 3.835
cp_fm_cholesky_invert 11 10.9 3.821 3.833 3.821 3.833
multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.535 3.821
make_images_data 4110 15.4 0.046 0.049 3.117 3.820
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.660 3.714
hybrid_alltoall_any 4261 16.3 0.121 0.458 2.665 3.705
qs_ot_get_derivative_diag 47 12.0 0.001 0.002 3.416 3.470
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.278 3.467
grid_integrate_task_list 110 12.3 3.257 3.437 3.257 3.437
multiply_cannon_sync_h2d 24660 15.4 3.177 3.389 3.177 3.389
wfi_extrapolate 11 7.9 0.001 0.001 3.315 3.315
fft_wrap_pw1pw2_140 451 13.1 0.665 0.686 3.219 3.269
calculate_dm_sparse 110 9.5 0.001 0.001 3.038 3.077
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.846 3.016
mp_alltoall_i22 605 13.7 1.775 3.010 1.775 3.010
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.878 2.880
fft3d_ps 1111 14.6 1.084 1.115 2.749 2.780
potential_pw2rs 110 12.3 0.013 0.013 2.685 2.710
calculate_first_density_matrix 1 7.0 0.000 0.002 2.506 2.509
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.471 2.503
grid_collocate_task_list 110 9.6 2.221 2.501 2.221 2.501
mp_alltoall_d11v 2046 13.8 2.040 2.326 2.040 2.326
qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.272 2.275
cp_fm_cholesky_decompose 22 10.9 2.098 2.142 2.098 2.142
mp_allgather_i34 2055 14.4 0.869 1.969 0.869 1.969
mp_sum_l 6594 12.7 1.323 1.946 1.323 1.946
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.889 1.914
jit_kernel_multiply 10 15.8 1.057 1.805 1.057 1.805
mp_waitany 13376 13.8 1.245 1.784 1.245 1.784
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.758 1.770
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.598 1.702
multiply_cannon_metrocomm4 20550 15.4 0.060 0.064 0.847 1.614
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.567 1.578
acc_transpose_blocks 24660 15.4 0.104 0.106 1.528 1.560
mp_irecv_dv 62702 16.1 0.747 1.535 0.747 1.535
mp_alltoall_z22v 1111 16.6 1.452 1.524 1.452 1.524
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=72.737000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.818182, yerr=10.607186
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 831.688704E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 197280
MPI messages size (bytes):
total size 339.125567E+09
min size 0.000000E+00
max size 13.107200E+06
average size 1.719006E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 132 4325376
32768 < size <= 131072 88656 11620319232
131072 < size <= 4194304 89424 117209825280
4194304 < size <= 16777216 17616 210291069504
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 7346 33.
MP_Alltoall 8043 263767.
MP_ISend 32836 654203.
MP_IRecv 32836 654587.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66424.
MP_Allreduce 9774 644.
MP_Sync 52
MP_Alltoall 1496 8504061.
MP_SendRecv 3300 54848.
MP_ISendRecv 3300 54848.
MP_Wait 13926
MP_ISend 9240 278857.
MP_IRecv 9240 278857.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.030 56.883 56.884
qs_mol_dyn_low 1 2.0 0.003 0.003 56.653 56.662
qs_forces 11 3.9 0.003 0.003 55.893 55.894
qs_energies 11 4.9 0.001 0.001 52.177 52.182
scf_env_do_scf 11 5.9 0.000 0.001 43.791 43.791
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.743 35.743
velocity_verlet 10 3.0 0.001 0.001 32.367 32.413
dbcsr_multiply_generic 2055 12.4 0.104 0.108 22.825 22.975
qs_scf_new_mos 99 7.5 0.001 0.001 20.493 20.557
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.492 20.556
ot_scf_mini 99 9.5 0.002 0.002 19.245 19.261
multiply_cannon 2055 13.4 0.246 0.260 17.288 18.709
multiply_cannon_loop 2055 14.4 0.324 0.337 15.916 16.243
rebuild_ks_matrix 110 8.3 0.000 0.000 12.094 12.120
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.094 12.120
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.724 10.747
ot_mini 99 10.5 0.001 0.001 10.391 10.402
multiply_cannon_multrec 8220 15.4 3.236 4.472 7.448 8.412
init_scf_loop 11 6.9 0.000 0.000 8.001 8.002
mp_waitall_1 103326 16.6 6.082 7.871 6.082 7.871
sum_up_and_integrate 110 10.3 0.080 0.082 6.659 6.672
qs_ot_get_derivative 99 11.5 0.001 0.001 6.591 6.607
integrate_v_rspace 110 11.3 0.003 0.003 6.579 6.592
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.375 6.396
calculate_rho_elec 110 8.6 0.115 0.116 6.374 6.396
prepare_preconditioner 11 7.9 0.000 0.000 6.306 6.310
make_preconditioner 11 8.9 0.000 0.000 6.306 6.310
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.889 5.963
init_scf_run 11 5.9 0.000 0.001 5.231 5.231
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.231 5.231
dbcsr_mm_accdrv_process 17442 15.9 2.830 3.636 4.084 5.021
qs_ot_get_p 110 10.4 0.001 0.001 4.916 4.933
make_m2s 4110 13.4 0.039 0.040 4.277 4.544
make_images 4110 14.4 0.638 0.692 4.146 4.412
multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.916 4.272
pw_transfer 1331 11.6 0.066 0.072 3.971 3.990
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.863 3.886
ot_diis_step 99 11.5 0.012 0.012 3.777 3.777
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.692 3.706
apply_single 110 13.6 0.000 0.000 3.692 3.706
grid_integrate_task_list 110 12.3 3.365 3.556 3.365 3.556
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.520 3.523
density_rs2pw 110 9.6 0.004 0.004 3.091 3.470
fft_wrap_pw1pw2_140 451 13.1 0.833 0.844 3.273 3.303
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.217 3.218
cp_fm_cholesky_invert 11 10.9 3.062 3.065 3.062 3.065
multiply_cannon_sync_h2d 8220 15.4 2.911 3.031 2.911 3.031
make_images_data 4110 15.4 0.038 0.044 2.438 2.833
hybrid_alltoall_any 4261 16.3 0.201 0.864 2.357 2.812
wfi_extrapolate 11 7.9 0.001 0.001 2.806 2.806
rs_pw_transfer 902 11.9 0.010 0.011 2.330 2.745
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.676 2.683
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.681 2.682
cp_fm_diag_elpa_base 48 14.0 2.615 2.639 2.674 2.681
grid_collocate_task_list 110 9.6 2.316 2.575 2.316 2.575
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.523 2.533
calculate_dm_sparse 110 9.5 0.001 0.001 2.471 2.526
fft3d_ps 1111 14.6 1.136 1.165 2.410 2.424
calculate_first_density_matrix 1 7.0 0.000 0.000 2.319 2.322
potential_pw2rs 110 12.3 0.015 0.016 2.187 2.193
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.140 2.161
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.767 1.979
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.923 1.937
mp_alltoall_d11v 2046 13.8 1.635 1.861 1.635 1.861
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.825 1.838
cp_fm_cholesky_decompose 22 10.9 1.799 1.812 1.799 1.812
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.703 1.706
mp_allgather_i34 2055 14.4 0.558 1.658 0.558 1.658
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.520 1.640
dbcsr_complete_redistribute 325 12.2 0.570 0.600 1.470 1.581
mp_waitany 9240 13.8 1.122 1.539 1.122 1.539
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.426 1.443
jit_kernel_multiply 8 15.8 0.943 1.407 0.943 1.407
qs_create_task_list 11 7.9 0.011 0.018 1.233 1.338
generate_qs_task_list 11 8.9 0.373 0.441 1.222 1.337
rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.166 0.826 1.233
multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.841 1.233
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.157 1.179
rs_gather_matrices 110 12.3 0.323 0.362 0.937 1.139
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.884000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.909091, yerr=11.719871
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 1.371906E+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 9752 812.
MP_Sync 52
MP_Alltoall 1474 16505187.
MP_SendRecv 2310 360267.
MP_ISendRecv 2310 360267.
MP_Wait 5214
MP_ISend 2420 1187840.
MP_IRecv 2420 1187840.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.027 0.044 94.143 94.144
qs_mol_dyn_low 1 2.0 0.003 0.003 93.757 93.766
qs_forces 11 3.9 0.021 0.021 93.631 93.633
qs_energies 11 4.9 0.001 0.001 89.281 89.284
scf_env_do_scf 11 5.9 0.001 0.001 78.592 78.592
velocity_verlet 10 3.0 0.001 0.001 59.826 59.839
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 47.981 47.983
init_scf_loop 11 6.9 0.000 0.000 30.531 30.533
dbcsr_multiply_generic 2055 12.4 0.119 0.124 30.082 30.224
qs_scf_new_mos 99 7.5 0.001 0.001 28.650 28.699
qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.649 28.698
prepare_preconditioner 11 7.9 0.000 0.000 28.363 28.376
make_preconditioner 11 8.9 0.000 0.000 28.363 28.376
make_full_inverse_cholesky 11 9.9 0.000 0.000 22.397 27.798
ot_scf_mini 99 9.5 0.002 0.002 26.787 26.806
multiply_cannon 2055 13.4 0.347 0.372 22.063 22.867
multiply_cannon_loop 2055 14.4 0.343 0.346 20.026 20.452
cp_fm_upper_to_full 70 14.2 12.884 18.550 12.884 18.550
rebuild_ks_matrix 110 8.3 0.000 0.001 14.808 14.868
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.807 14.868
ot_mini 99 10.5 0.001 0.001 14.578 14.617
qs_ks_update_qs_env 110 7.6 0.001 0.001 13.366 13.419
dbcsr_complete_redistribute 325 12.2 1.015 1.028 7.698 10.990
qs_ot_get_derivative 99 11.5 0.001 0.001 9.929 9.950
mp_waitall_1 84994 16.7 8.517 9.936 8.517 9.936
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.597 9.882
multiply_cannon_multrec 8220 15.4 4.393 4.618 9.558 9.658
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.951 9.191
mp_alltoall_i22 605 13.7 5.584 8.894 5.584 8.894
qs_rho_update_rho_low 110 7.6 0.001 0.001 8.337 8.368
calculate_rho_elec 110 8.6 0.226 0.227 8.336 8.367
sum_up_and_integrate 110 10.3 0.150 0.151 7.843 7.859
integrate_v_rspace 110 11.3 0.003 0.004 7.692 7.708
qs_ot_get_p 110 10.4 0.001 0.001 6.769 6.823
make_m2s 4110 13.4 0.042 0.043 5.990 6.652
cp_fm_cholesky_invert 11 10.9 6.479 6.485 6.479 6.485
make_images 4110 14.4 0.879 0.931 5.799 6.460
init_scf_run 11 5.9 0.000 0.001 6.305 6.305
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.305 6.305
pw_transfer 1331 11.6 0.075 0.075 5.535 5.551
multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.071 5.446
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.418 5.433
dbcsr_mm_accdrv_process 11614 15.7 3.179 3.612 5.023 5.242
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.710 5.189
apply_single 110 13.6 0.000 0.000 4.710 5.188
qs_ot_p2m_diag 48 11.0 0.151 0.156 4.990 5.002
fft_wrap_pw1pw2_140 451 13.1 1.335 1.340 4.638 4.653
ot_diis_step 99 11.5 0.015 0.016 4.605 4.605
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.485 4.487
make_images_data 4110 15.4 0.041 0.044 3.294 4.303
density_rs2pw 110 9.6 0.004 0.004 4.227 4.267
hybrid_alltoall_any 4261 16.3 0.257 0.552 3.208 4.224
multiply_cannon_sync_h2d 8220 15.4 3.951 3.955 3.951 3.955
grid_integrate_task_list 110 12.3 3.695 3.771 3.695 3.771
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.767 3.767
cp_fm_diag_elpa_base 48 14.0 3.210 3.423 3.765 3.765
qs_energies_init_hamiltonians 11 5.9 0.009 0.011 3.718 3.719
wfi_extrapolate 11 7.9 0.001 0.001 3.601 3.602
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.126 3.561
fft3d_ps 1111 14.6 1.307 1.313 3.350 3.364
calculate_dm_sparse 110 9.5 0.001 0.001 3.253 3.278
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.954 2.958
rs_pw_transfer 902 11.9 0.010 0.011 2.822 2.877
potential_pw2rs 110 12.3 0.021 0.022 2.837 2.847
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.754 2.768
grid_collocate_task_list 110 9.6 2.685 2.705 2.685 2.705
calculate_first_density_matrix 1 7.0 0.000 0.000 2.568 2.568
cp_fm_cholesky_decompose 22 10.9 2.550 2.564 2.550 2.564
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.404 2.419
mp_alltoall_d11v 2046 13.8 2.318 2.390 2.318 2.390
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.239 2.290
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.098 2.191
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.043 2.051
mp_allgather_i34 2055 14.4 0.784 1.994 0.784 1.994
qs_create_task_list 11 7.9 0.000 0.000 1.900 1.947
generate_qs_task_list 11 8.9 0.731 0.788 1.900 1.946
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.864 1.889
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=94.144000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1232.909091, yerr=59.561205
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 630.091776E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009000E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175955383376
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 57767.
MP_Allreduce 11084 796.
MP_Sync 87
MP_Alltoall 2226 1505569.
MP_SendRecv 24320 18752.
MP_ISendRecv 24320 18752.
MP_Wait 42476
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.025 0.069 209.219 209.221
qs_mol_dyn_low 1 2.0 0.009 0.049 208.605 208.619
qs_forces 11 3.9 0.005 0.005 208.468 208.470
qs_energies 11 4.9 0.001 0.002 202.762 202.775
scf_env_do_scf 11 5.9 0.001 0.001 185.996 186.000
scf_env_do_scf_inner_loop 117 6.6 0.003 0.007 164.854 164.856
dbcsr_multiply_generic 2507 12.6 0.177 0.182 124.290 125.205
velocity_verlet 10 3.0 0.001 0.001 124.810 124.812
qs_scf_new_mos 117 7.6 0.001 0.001 124.436 124.661
qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.435 124.660
ot_scf_mini 117 9.6 0.003 0.003 117.808 117.999
multiply_cannon 2507 13.6 0.238 0.252 100.926 102.986
multiply_cannon_loop 2507 14.6 2.086 2.121 98.716 100.762
ot_mini 117 10.6 0.001 0.001 65.498 65.744
multiply_cannon_multrec 60168 15.6 33.400 35.516 41.555 43.139
qs_ot_get_derivative 117 11.6 0.001 0.002 40.742 40.934
rebuild_ks_matrix 128 8.3 0.001 0.001 33.909 34.454
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.031 33.909 34.453
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.370 30.883
mp_waitall_1 267128 16.5 28.419 30.856 28.419 30.856
qs_ot_get_p 128 10.4 0.001 0.001 30.330 30.647
multiply_cannon_sync_h2d 60168 15.6 27.504 30.003 27.504 30.003
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.310 25.448
apply_single 128 13.6 0.001 0.001 24.310 25.447
ot_diis_step 117 11.6 0.007 0.008 24.482 24.484
qs_ot_p2m_diag 83 11.4 0.079 0.106 23.668 23.721
cp_dbcsr_syevd 83 12.4 0.005 0.006 21.093 21.094
init_scf_loop 11 6.9 0.000 0.001 21.065 21.066
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.331 19.477
cp_fm_diag_elpa 83 13.4 0.000 0.001 18.056 18.094
cp_fm_diag_elpa_base 83 14.4 17.974 18.017 18.051 18.091
multiply_cannon_metrocomm3 60168 15.6 0.113 0.117 15.512 17.561
prepare_preconditioner 11 7.9 0.000 0.000 16.421 16.454
make_preconditioner 11 8.9 0.000 0.000 16.421 16.454
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.648 15.838
make_m2s 5014 13.6 0.106 0.115 14.091 14.552
sum_up_and_integrate 128 10.3 0.089 0.106 14.381 14.393
make_images 5014 14.6 0.404 0.422 13.911 14.381
integrate_v_rspace 128 11.3 0.004 0.005 14.292 14.309
qs_rho_update_rho_low 128 7.7 0.001 0.002 14.079 14.190
calculate_rho_elec 128 8.7 0.046 0.065 14.078 14.190
init_scf_run 11 5.9 0.000 0.001 12.502 12.502
scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.502 12.502
density_rs2pw 128 9.7 0.006 0.007 7.318 10.673
rs_pw_transfer 1046 11.9 0.017 0.019 6.073 9.468
mp_sum_l 7950 12.9 8.031 9.367 8.031 9.367
cp_fm_cholesky_invert 11 10.9 9.333 9.341 9.333 9.341
wfi_extrapolate 11 7.9 0.001 0.001 9.203 9.203
calculate_dm_sparse 128 9.5 0.001 0.001 8.429 8.521
multiply_cannon_metrocomm1 60168 15.6 0.091 0.096 6.134 8.368
dbcsr_mm_accdrv_process 124484 16.2 3.113 3.244 7.714 8.246
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.944 8.084
pw_transfer 1547 11.6 0.075 0.089 7.779 7.953
qs_ot_get_orbitals 117 10.6 0.001 0.001 7.818 7.914
make_images_data 5014 15.6 0.067 0.074 6.958 7.869
fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.576 7.748
grid_integrate_task_list 128 12.3 7.055 7.585 7.055 7.585
hybrid_alltoall_any 5200 16.5 0.292 2.262 6.075 7.265
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 6.721 6.733
fft_wrap_pw1pw2_140 523 13.2 1.278 1.327 6.479 6.662
mp_waitany 16020 13.9 2.705 6.067 2.705 6.067
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.844 5.974
mp_alltoall_d11v 2415 14.1 4.322 5.931 4.322 5.931
grid_collocate_task_list 128 9.7 4.672 5.930 4.672 5.930
fft3d_ps 1291 14.7 2.135 2.769 5.333 5.641
rs_pw_transfer_RS2PW_140 139 11.5 0.287 0.306 2.185 5.568
cp_fm_cholesky_decompose 22 10.9 4.885 4.897 4.885 4.897
potential_pw2rs 128 12.3 0.009 0.011 4.722 4.750
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.221000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.818182, yerr=6.057575
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/16/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 2.183246E+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 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 829.976576E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100943E+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 1463834845264
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57964.
MP_Allreduce 11128 958.
MP_Sync 87
MP_Alltoall 1969 6638201.
MP_SendRecv 12032 47072.
MP_ISendRecv 12032 47072.
MP_Wait 25916
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 0.072 0.128 205.276 205.278
qs_mol_dyn_low 1 2.0 0.004 0.013 204.642 204.654
qs_forces 11 3.9 0.013 0.075 204.514 204.518
qs_energies 11 4.9 0.005 0.031 197.380 197.397
scf_env_do_scf 11 5.9 0.001 0.001 180.323 180.334
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 143.876 143.880
velocity_verlet 10 3.0 0.003 0.011 128.269 128.270
qs_scf_new_mos 117 7.6 0.001 0.001 101.602 101.956
qs_scf_loop_do_ot 117 8.6 0.001 0.002 101.601 101.955
dbcsr_multiply_generic 2507 12.6 0.190 0.195 99.551 100.776
ot_scf_mini 117 9.6 0.004 0.006 96.731 97.125
multiply_cannon 2507 13.6 0.478 0.529 78.261 82.572
multiply_cannon_loop 2507 14.6 1.253 1.292 74.566 77.024
ot_mini 117 10.6 0.001 0.001 51.328 51.659
mp_waitall_1 214728 16.6 25.787 40.746 25.787 40.746
init_scf_loop 11 6.9 0.001 0.006 36.344 36.348
multiply_cannon_multrec 30084 15.6 22.129 26.332 31.727 36.237
rebuild_ks_matrix 128 8.3 0.001 0.001 34.811 35.286
qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.029 34.810 35.286
prepare_preconditioner 11 7.9 0.000 0.000 31.732 31.782
make_preconditioner 11 8.9 0.000 0.001 31.732 31.781
qs_ks_update_qs_env 128 7.6 0.001 0.001 31.240 31.677
make_full_inverse_cholesky 11 9.9 0.000 0.001 30.342 30.895
qs_ot_get_derivative 117 11.6 0.001 0.002 29.245 29.646
multiply_cannon_metrocomm3 30084 15.6 0.091 0.095 15.749 29.249
qs_ot_get_p 128 10.4 0.001 0.002 26.811 27.189
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 22.118 23.225
apply_single 128 13.6 0.001 0.001 22.118 23.225
ot_diis_step 117 11.6 0.014 0.023 21.899 21.901
multiply_cannon_sync_h2d 30084 15.6 19.435 21.875 19.435 21.875
qs_ot_p2m_diag 83 11.4 0.188 0.216 21.490 21.528
cp_dbcsr_syevd 83 12.4 0.006 0.006 20.207 20.209
cp_fm_cholesky_invert 11 10.9 18.587 18.602 18.587 18.602
make_m2s 5014 13.6 0.093 0.098 15.302 17.040
make_images 5014 14.6 1.164 1.353 15.089 16.827
cp_fm_diag_elpa 83 13.4 0.000 0.001 16.669 16.700
cp_fm_diag_elpa_base 83 14.4 16.375 16.501 16.662 16.695
sum_up_and_integrate 128 10.3 0.116 0.133 15.830 15.869
integrate_v_rspace 128 11.3 0.004 0.004 15.713 15.758
qs_rho_update_rho_low 128 7.7 0.001 0.002 15.282 15.319
calculate_rho_elec 128 8.7 0.089 0.106 15.281 15.318
init_scf_run 11 5.9 0.000 0.001 12.070 12.072
scf_env_initial_rho_setup 11 6.9 0.000 0.002 12.070 12.071
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.559 11.827
make_images_data 5014 15.6 0.064 0.074 9.128 11.161
density_rs2pw 128 9.7 0.007 0.007 8.559 11.037
multiply_cannon_metrocomm4 27577 15.6 0.105 0.119 3.733 10.574
hybrid_alltoall_any 5200 16.5 0.345 1.520 7.758 10.547
mp_irecv_dv 69486 16.3 3.533 10.180 3.533 10.180
rs_pw_transfer 1046 11.9 0.014 0.016 7.381 9.876
dbcsr_mm_accdrv_process 62242 16.2 4.456 5.449 9.056 9.660
pw_transfer 1547 11.6 0.087 0.103 9.418 9.490
fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.191 9.268
wfi_extrapolate 11 7.9 0.001 0.001 8.835 8.835
cp_fm_cholesky_decompose 22 10.9 8.196 8.284 8.196 8.284
fft_wrap_pw1pw2_140 523 13.2 1.332 1.352 7.725 7.824
grid_integrate_task_list 128 12.3 7.134 7.683 7.134 7.683
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.430 7.206
calculate_dm_sparse 128 9.5 0.001 0.001 6.565 6.713
fft3d_ps 1291 14.7 2.808 2.990 6.499 6.561
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.242 6.264
potential_pw2rs 128 12.3 0.016 0.019 6.045 6.080
grid_collocate_task_list 128 9.7 4.791 5.957 4.791 5.957
mp_sum_l 7950 12.9 4.242 5.862 4.242 5.862
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.502 5.566
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.339 5.481
mp_allgather_i34 2507 14.6 2.265 5.446 2.265 5.446
mp_waitany 11748 13.9 2.678 5.202 2.678 5.202
mp_alltoall_d11v 2415 14.1 4.339 5.154 4.339 5.154
rs_pw_transfer_RS2PW_140 139 11.5 0.352 0.377 2.200 4.666
dbcsr_complete_redistribute 395 12.7 0.771 0.865 3.366 4.300
mp_sum_d 4479 12.1 2.801 4.150 2.801 4.150
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=205.278000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=791.454545, yerr=1.157084
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 2.928533E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 3984192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1695.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 940.232704E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1042912
MPI messages size (bytes):
total size 2.716210E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.604448E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 281856 36943429632
131072 < size <= 4194304 660064 996105256960
4194304 < size <= 16777216 65632 931530938576
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58357.
MP_Allreduce 11057 1000.
MP_Sync 87
MP_Alltoall 1712 9388896.
MP_SendRecv 7936 75008.
MP_ISendRecv 7936 75008.
MP_Wait 21820
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.035 0.056 192.737 192.738
qs_mol_dyn_low 1 2.0 0.003 0.004 192.239 192.253
qs_forces 11 3.9 0.021 0.039 192.130 192.133
qs_energies 11 4.9 0.007 0.049 185.205 185.244
scf_env_do_scf 11 5.9 0.001 0.002 168.431 168.431
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 128.993 128.994
velocity_verlet 10 3.0 0.001 0.001 122.626 122.628
qs_scf_new_mos 117 7.6 0.001 0.001 88.739 89.071
qs_scf_loop_do_ot 117 8.6 0.001 0.002 88.738 89.070
ot_scf_mini 117 9.6 0.003 0.004 84.556 84.957
dbcsr_multiply_generic 2507 12.6 0.179 0.185 83.557 84.585
multiply_cannon 2507 13.6 0.498 0.515 62.451 66.613
multiply_cannon_loop 2507 14.6 0.864 0.889 59.092 62.000
ot_mini 117 10.6 0.001 0.001 43.911 44.320
init_scf_loop 11 6.9 0.001 0.007 39.311 39.313
mp_waitall_1 170520 16.6 26.050 35.482 26.050 35.482
prepare_preconditioner 11 7.9 0.000 0.001 35.142 35.198
make_preconditioner 11 8.9 0.000 0.001 35.142 35.198
make_full_inverse_cholesky 11 9.9 0.000 0.001 32.643 34.152
rebuild_ks_matrix 128 8.3 0.001 0.001 31.961 32.405
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 31.960 32.404
qs_ks_update_qs_env 128 7.6 0.001 0.001 28.698 29.103
qs_ot_get_p 128 10.4 0.001 0.001 25.816 26.391
multiply_cannon_multrec 20056 15.6 13.584 16.971 22.240 25.508
qs_ot_get_derivative 117 11.6 0.001 0.002 24.162 24.563
multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 14.901 24.030
qs_ot_p2m_diag 83 11.4 0.266 0.273 21.064 21.071
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.785 20.771
apply_single 128 13.6 0.001 0.001 19.785 20.770
cp_dbcsr_syevd 83 12.4 0.005 0.006 19.929 19.930
ot_diis_step 117 11.6 0.017 0.018 19.642 19.643
cp_fm_cholesky_invert 11 10.9 16.976 16.987 16.976 16.987
make_m2s 5014 13.6 0.082 0.086 15.789 16.735
make_images 5014 14.6 1.181 1.274 15.555 16.499
cp_fm_diag_elpa 83 13.4 0.000 0.001 16.131 16.148
cp_fm_diag_elpa_base 83 14.4 15.661 15.866 16.126 16.143
multiply_cannon_sync_h2d 20056 15.6 14.244 15.762 14.244 15.762
sum_up_and_integrate 128 10.3 0.131 0.145 15.647 15.674
integrate_v_rspace 128 11.3 0.004 0.004 15.515 15.546
qs_rho_update_rho_low 128 7.7 0.001 0.001 15.457 15.496
calculate_rho_elec 128 8.7 0.132 0.148 15.456 15.495
init_scf_run 11 5.9 0.000 0.001 11.519 11.519
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.518 11.519
make_images_data 5014 15.6 0.059 0.067 9.634 10.932
hybrid_alltoall_any 5200 16.5 0.438 2.004 8.313 10.106
density_rs2pw 128 9.7 0.006 0.007 8.166 10.097
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.615 9.908
pw_transfer 1547 11.6 0.087 0.104 9.397 9.504
fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.171 9.282
multiply_cannon_metrocomm4 17549 15.6 0.062 0.073 3.443 8.930
cp_fm_cholesky_decompose 22 10.9 8.812 8.843 8.812 8.843
mp_irecv_dv 50230 16.2 3.323 8.684 3.323 8.684
rs_pw_transfer 1046 11.9 0.014 0.014 6.613 8.510
dbcsr_mm_accdrv_process 41502 16.2 4.413 5.091 8.106 8.220
fft_wrap_pw1pw2_140 523 13.2 1.410 1.433 7.769 7.895
wfi_extrapolate 11 7.9 0.001 0.001 7.870 7.870
grid_integrate_task_list 128 12.3 7.217 7.782 7.217 7.782
cp_fm_upper_to_full 105 14.8 5.916 7.587 5.916 7.587
dbcsr_complete_redistribute 395 12.7 1.170 1.196 5.019 6.948
fft3d_ps 1291 14.7 2.744 2.974 6.293 6.370
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.987 5.992
calculate_dm_sparse 128 9.5 0.001 0.001 5.823 5.914
grid_collocate_task_list 128 9.7 4.980 5.875 4.980 5.875
potential_pw2rs 128 12.3 0.021 0.024 5.625 5.641
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.687 5.608
mp_alltoall_d11v 2415 14.1 4.869 5.569 4.869 5.569
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.833 5.512
mp_sum_l 7950 12.9 3.518 5.167 3.518 5.167
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.025 5.161
mp_allgather_i34 2507 14.6 1.873 4.869 1.873 4.869
mp_waitany 11748 13.9 2.517 4.410 2.517 4.410
transfer_fm_to_dbcsr 11 9.9 0.019 0.029 2.480 4.335
mp_alltoall_i22 716 14.1 2.124 4.193 2.124 4.193
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.160 4.186
rs_pw_transfer_RS2PW_140 139 11.5 0.337 0.361 2.003 3.902
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=192.738000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=892.000000, yerr=10.126473
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514757E+12 0.0% 0.0% 100.0%
flops max/rank 4.353788E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755939872 0.0% 0.0% 100.0%
number of processed stacks 5977344 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.143566E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770319E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379345520
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58354.
MP_Allreduce 11057 1083.
MP_Sync 87
MP_Alltoall 1712 12503107.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.038 0.109 192.908 192.910
qs_mol_dyn_low 1 2.0 0.003 0.003 192.303 192.316
qs_forces 11 3.9 0.004 0.004 192.159 192.165
qs_energies 11 4.9 0.007 0.046 184.892 184.901
scf_env_do_scf 11 5.9 0.001 0.001 167.009 167.017
velocity_verlet 10 3.0 0.007 0.045 127.156 127.158
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 119.724 119.725
qs_scf_new_mos 117 7.6 0.001 0.001 81.343 81.610
qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.343 81.610
dbcsr_multiply_generic 2507 12.6 0.186 0.192 79.848 80.562
ot_scf_mini 117 9.6 0.003 0.004 76.804 77.095
multiply_cannon 2507 13.6 0.552 0.589 54.827 58.685
multiply_cannon_loop 2507 14.6 1.194 1.222 51.058 52.706
init_scf_loop 11 6.9 0.001 0.004 47.151 47.153
prepare_preconditioner 11 7.9 0.000 0.000 43.003 43.024
make_preconditioner 11 8.9 0.000 0.001 43.003 43.024
ot_mini 117 10.6 0.001 0.001 42.522 42.812
make_full_inverse_cholesky 11 9.9 0.011 0.021 36.540 41.636
multiply_cannon_multrec 30084 15.6 14.227 19.620 26.254 31.205
rebuild_ks_matrix 128 8.3 0.001 0.001 30.475 30.748
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 30.475 30.748
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.441 27.674
mp_waitall_1 147882 16.7 17.538 27.139 17.538 27.139
qs_ot_get_derivative 117 11.6 0.001 0.002 22.894 23.197
make_m2s 5014 13.6 0.098 0.102 20.597 21.663
make_images 5014 14.6 1.940 2.297 20.291 21.363
qs_ot_get_p 128 10.4 0.001 0.001 20.471 20.778
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.026 19.563
apply_single 128 13.6 0.001 0.001 19.025 19.563
ot_diis_step 117 11.6 0.017 0.019 19.501 19.504
cp_fm_upper_to_full 105 14.8 11.502 17.008 11.502 17.008
cp_fm_cholesky_invert 11 10.9 16.591 16.600 16.591 16.600
qs_ot_p2m_diag 83 11.4 0.343 0.390 16.236 16.289
sum_up_and_integrate 128 10.3 0.140 0.152 15.103 15.126
qs_rho_update_rho_low 128 7.7 0.001 0.001 15.026 15.069
calculate_rho_elec 128 8.7 0.176 0.192 15.026 15.068
integrate_v_rspace 128 11.3 0.004 0.004 14.963 14.990
multiply_cannon_metrocomm3 30084 15.6 0.048 0.051 6.193 14.971
cp_dbcsr_syevd 83 12.4 0.005 0.006 14.942 14.943
make_images_data 5014 15.6 0.062 0.067 11.194 13.221
dbcsr_complete_redistribute 395 12.7 1.499 1.608 9.167 13.029
multiply_cannon_sync_h2d 30084 15.6 11.742 12.556 11.742 12.556
hybrid_alltoall_any 5200 16.5 0.518 2.086 9.862 12.236
dbcsr_mm_accdrv_process 62264 16.2 7.383 8.487 11.603 12.046
cp_fm_diag_elpa 83 13.4 0.000 0.000 11.757 11.768
init_scf_run 11 5.9 0.000 0.001 11.760 11.762
scf_env_initial_rho_setup 11 6.9 0.009 0.013 11.760 11.761
cp_fm_diag_elpa_base 83 14.4 10.771 11.101 11.750 11.759
copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.723 11.549
transfer_fm_to_dbcsr 11 9.9 0.001 0.003 6.440 10.199
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.519 9.731
pw_transfer 1547 11.6 0.087 0.101 9.552 9.635
mp_alltoall_i22 716 14.1 5.685 9.440 5.685 9.440
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.324 9.414
density_rs2pw 128 9.7 0.006 0.007 7.336 8.648
fft_wrap_pw1pw2_140 523 13.2 1.558 1.590 8.226 8.322
grid_integrate_task_list 128 12.3 7.470 7.987 7.470 7.987
wfi_extrapolate 11 7.9 0.001 0.001 7.870 7.871
cp_fm_cholesky_decompose 22 10.9 7.774 7.865 7.774 7.865
multiply_cannon_metrocomm4 25070 15.6 0.080 0.091 2.765 6.898
mp_irecv_dv 76098 16.2 2.618 6.632 2.618 6.632
calculate_dm_sparse 128 9.5 0.001 0.001 6.348 6.430
rs_pw_transfer 1046 11.9 0.013 0.014 5.004 6.422
fft3d_ps 1291 14.7 2.832 2.913 6.249 6.296
mp_alltoall_d11v 2415 14.1 5.155 6.077 5.155 6.077
grid_collocate_task_list 128 9.7 5.153 5.926 5.153 5.926
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.504 5.562
potential_pw2rs 128 12.3 0.023 0.023 4.805 4.827
qs_energies_init_hamiltonians 11 5.9 0.001 0.004 4.524 4.526
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.390 4.474
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.398 4.467
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.197 4.268
mp_allgather_i34 2507 14.6 1.882 4.035 1.882 4.035
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=192.910000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1076.272727, yerr=21.692441
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796564E+12 0.0% 0.0% 100.0%
flops max/rank 5.820057E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499488 0.0% 0.0% 100.0%
number of processed stacks 1944496 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3448.5
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 1.496584E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 238560
MPI messages size (bytes):
total size 1.321104E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.537828E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 112800 59139686400
4194304 < size <= 16777216 104112 545846722560
16777216 < size 20064 716108490000
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8852 52.
MP_Alltoall 9584 804353.
MP_ISend 39716 2104723.
MP_IRecv 39716 2103824.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3989 58394.
MP_Allreduce 11050 1168.
MP_Sync 86
MP_Alltoall 1700 18828174.
MP_SendRecv 3810 122880.
MP_ISendRecv 3810 122880.
MP_Wait 16000
MP_ISend 10600 423612.
MP_IRecv 10600 423612.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.045 0.062 177.951 177.952
qs_mol_dyn_low 1 2.0 0.003 0.003 177.400 177.413
qs_forces 11 3.9 0.004 0.004 177.286 177.291
qs_energies 11 4.9 0.001 0.001 169.646 169.653
scf_env_do_scf 11 5.9 0.001 0.001 151.204 151.209
velocity_verlet 10 3.0 0.001 0.001 114.973 114.977
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 114.637 114.638
qs_scf_new_mos 116 7.6 0.001 0.001 75.843 75.940
qs_scf_loop_do_ot 116 8.6 0.001 0.001 75.842 75.940
dbcsr_multiply_generic 2485 12.5 0.178 0.190 74.303 74.764
ot_scf_mini 116 9.6 0.003 0.004 71.418 71.469
multiply_cannon 2485 13.5 0.577 0.638 54.323 58.667
multiply_cannon_loop 2485 14.5 0.443 0.460 49.780 50.741
ot_mini 116 10.6 0.001 0.001 39.681 39.728
init_scf_loop 11 6.9 0.000 0.000 36.419 36.421
mp_waitall_1 124680 16.7 25.865 32.694 25.865 32.694
prepare_preconditioner 11 7.9 0.000 0.000 32.397 32.424
make_preconditioner 11 8.9 0.000 0.000 32.397 32.424
make_full_inverse_cholesky 11 9.9 0.016 0.027 30.311 30.579
rebuild_ks_matrix 127 8.3 0.001 0.001 30.078 30.195
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 30.077 30.194
qs_ks_update_qs_env 127 7.6 0.001 0.001 27.281 27.391
multiply_cannon_multrec 9940 15.5 10.330 14.602 17.924 20.611
qs_ot_get_derivative 116 11.6 0.001 0.002 19.916 19.973
ot_diis_step 116 11.6 0.019 0.020 19.695 19.696
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.251 19.567
apply_single 127 13.6 0.001 0.001 19.251 19.566
multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 12.031 19.160
qs_ot_get_p 127 10.4 0.001 0.001 18.883 18.943
make_m2s 4970 13.5 0.066 0.070 16.353 18.565
cp_fm_cholesky_invert 11 10.9 18.492 18.498 18.492 18.498
make_images 4970 14.5 2.292 2.734 16.048 18.261
qs_rho_update_rho_low 127 7.7 0.001 0.001 15.535 15.570
calculate_rho_elec 127 8.7 0.257 0.267 15.534 15.570
sum_up_and_integrate 127 10.3 0.180 0.189 15.223 15.265
integrate_v_rspace 127 11.3 0.004 0.004 15.043 15.094
qs_ot_p2m_diag 82 11.4 0.490 0.495 15.073 15.088
cp_dbcsr_syevd 82 12.4 0.005 0.005 13.923 13.925
make_images_data 4970 15.5 0.050 0.060 9.952 12.286
hybrid_alltoall_any 5155 16.4 0.812 3.804 9.722 12.128
multiply_cannon_sync_h2d 9940 15.5 11.563 11.907 11.563 11.907
init_scf_run 11 5.9 0.000 0.001 11.510 11.510
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.510 11.510
cp_fm_diag_elpa 82 13.4 0.000 0.000 10.831 10.841
cp_fm_diag_elpa_base 82 14.4 10.564 10.666 10.823 10.834
pw_transfer 1535 11.6 0.086 0.097 9.695 9.726
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.472 9.508
fft_wrap_pw1pw2_140 519 13.2 1.895 1.934 8.349 8.390
cp_fm_cholesky_decompose 22 10.9 8.234 8.354 8.234 8.354
grid_integrate_task_list 127 12.3 7.708 8.146 7.708 8.146
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.913 7.950
density_rs2pw 127 9.7 0.006 0.006 7.049 7.940
dbcsr_mm_accdrv_process 20590 16.1 2.736 3.544 7.224 7.937
wfi_extrapolate 11 7.9 0.001 0.001 7.641 7.641
multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.540 7.535
mp_allgather_i34 2485 14.5 2.754 6.998 2.754 6.998
calculate_dm_sparse 127 9.5 0.001 0.001 6.193 6.275
mp_alltoall_d11v 2401 14.1 5.231 6.167 5.231 6.167
grid_collocate_task_list 127 9.7 5.421 6.095 5.421 6.095
fft3d_ps 1281 14.7 2.746 2.824 5.978 6.007
dbcsr_complete_redistribute 393 12.7 2.124 2.169 5.239 5.633
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.360 5.383
qs_energies_init_hamiltonians 11 5.9 0.003 0.019 5.331 5.332
rs_pw_transfer 1038 11.9 0.012 0.013 4.311 5.218
potential_pw2rs 127 12.3 0.026 0.027 4.615 4.632
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.243 4.263
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.565 3.885
multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.833 3.863
mp_irecv_dv 28618 15.9 1.799 3.797 1.799 3.797
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.696 3.726
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.698 3.704
copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.388 3.699
copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.611 3.692
calculate_first_density_matrix 1 7.0 0.000 0.000 3.632 3.635
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.584 3.600
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=177.952000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1394.090909, yerr=43.652459
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796573E+12 0.0% 0.0% 100.0%
flops max/rank 11.606413E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499744 0.0% 0.0% 100.0%
number of processed stacks 1947808 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.6
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 3.109695E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 99400
MPI messages size (bytes):
total size 1.127422E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.342275E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 44768 34745614336
4194304 < size <= 16777216 43984 376564613120
16777216 < size 10032 716108580288
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4003 59127.
MP_Allreduce 11085 1504.
MP_Sync 86
MP_Alltoall 1700 36954383.
MP_SendRecv 1778 218624.
MP_ISendRecv 1778 218624.
MP_Wait 9728
MP_ISend 6360 1080477.
MP_IRecv 6360 1080477.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.051 0.069 306.094 306.094
qs_mol_dyn_low 1 2.0 0.003 0.003 305.469 305.482
qs_forces 11 3.9 0.004 0.004 305.244 305.246
qs_energies 11 4.9 0.001 0.001 295.783 295.794
scf_env_do_scf 11 5.9 0.001 0.001 273.388 273.398
velocity_verlet 10 3.0 0.001 0.001 219.261 219.285
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 144.618 144.621
init_scf_loop 11 6.9 0.000 0.000 128.514 128.517
prepare_preconditioner 11 7.9 0.000 0.000 123.402 123.431
make_preconditioner 11 8.9 0.000 0.000 123.402 123.431
make_full_inverse_cholesky 11 9.9 0.034 0.039 98.395 120.534
qs_scf_new_mos 116 7.6 0.001 0.001 93.431 93.604
qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.430 93.603
ot_scf_mini 116 9.6 0.004 0.004 88.619 88.673
dbcsr_multiply_generic 2485 12.5 0.209 0.221 84.605 85.236
cp_fm_upper_to_full 104 14.8 54.229 78.234 54.229 78.234
multiply_cannon 2485 13.5 0.706 0.764 59.521 60.059
multiply_cannon_loop 2485 14.5 0.470 0.480 55.692 57.261
ot_mini 116 10.6 0.001 0.001 45.450 45.504
dbcsr_complete_redistribute 393 12.7 3.969 4.015 30.690 44.668
copy_fm_to_dbcsr 208 11.6 0.001 0.002 27.287 41.296
transfer_fm_to_dbcsr 11 9.9 0.030 0.032 24.960 38.794
rebuild_ks_matrix 127 8.3 0.001 0.001 38.668 38.753
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 38.668 38.753
mp_alltoall_i22 712 14.1 22.780 36.973 22.780 36.973
qs_ks_update_qs_env 127 7.6 0.001 0.001 35.560 35.632
cp_fm_cholesky_invert 11 10.9 34.609 34.615 34.609 34.615
mp_waitall_1 102768 16.8 29.543 33.675 29.543 33.675
qs_ot_get_p 127 10.4 0.001 0.001 27.449 27.495
qs_ot_get_derivative 116 11.6 0.002 0.002 24.853 24.902
qs_ot_p2m_diag 82 11.4 0.868 0.874 23.188 23.222
cp_dbcsr_syevd 82 12.4 0.006 0.006 21.404 21.408
make_m2s 4970 13.5 0.075 0.078 20.267 21.362
multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 19.730 21.160
make_images 4970 14.5 3.727 3.855 19.791 20.888
qs_rho_update_rho_low 127 7.7 0.001 0.001 20.772 20.788
calculate_rho_elec 127 8.7 0.477 0.478 20.772 20.787
ot_diis_step 116 11.6 0.022 0.023 20.555 20.555
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.743 20.058
apply_single 127 13.6 0.001 0.001 19.743 20.057
sum_up_and_integrate 127 10.3 0.318 0.320 19.865 19.942
integrate_v_rspace 127 11.3 0.004 0.004 19.546 19.621
cp_fm_diag_elpa 82 13.4 0.000 0.000 18.142 18.143
cp_fm_diag_elpa_base 82 14.4 13.707 15.369 18.136 18.137
multiply_cannon_multrec 9940 15.5 10.448 12.282 17.847 17.899
multiply_cannon_sync_h2d 9940 15.5 15.539 15.557 15.539 15.557
make_images_data 4970 15.5 0.057 0.062 10.913 12.875
hybrid_alltoall_any 5155 16.4 1.289 3.014 10.903 12.758
init_scf_run 11 5.9 0.000 0.001 12.428 12.429
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.428 12.428
pw_transfer 1535 11.6 0.092 0.093 11.736 11.747
fft_wrap_pw1pw2 1281 12.7 0.011 0.012 11.503 11.512
fft_wrap_pw1pw2_140 519 13.2 3.044 3.069 10.156 10.169
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.689 9.736
mp_alltoall_d11v 2401 14.1 8.644 9.546 8.644 9.546
cp_fm_cholesky_decompose 22 10.9 9.381 9.469 9.381 9.469
wfi_extrapolate 11 7.9 0.001 0.001 9.164 9.164
dbcsr_mm_accdrv_process 20590 16.0 3.753 5.396 7.163 8.994
grid_integrate_task_list 127 12.3 8.532 8.725 8.532 8.725
density_rs2pw 127 9.7 0.005 0.005 8.241 8.389
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.914 7.915
calculate_dm_sparse 127 9.5 0.001 0.001 6.687 6.824
fft3d_ps 1281 14.7 2.825 2.838 6.624 6.653
grid_collocate_task_list 127 9.7 6.390 6.467 6.390 6.467
rs_scatter_matrices 138 9.7 3.655 4.588 6.118 6.342
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.225 6.252
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=306.094000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2814.000000, yerr=148.928293
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 1.259594E+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 3139 6114.
MP_Sync 4
MP_Alltoall 54 25001975.
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 0.047 0.091 85.771 85.782
qs_energies 1 2.0 0.000 0.001 85.067 85.079
ls_scf 1 3.0 0.002 0.012 84.145 84.155
dbcsr_multiply_generic 111 6.7 0.015 0.016 72.836 72.990
multiply_cannon 111 7.7 0.017 0.020 56.007 57.423
multiply_cannon_loop 111 8.7 0.211 0.228 52.645 53.943
ls_scf_main 1 4.0 0.001 0.022 52.580 52.582
density_matrix_trs4 2 5.0 0.002 0.011 46.933 46.997
ls_scf_init_scf 1 4.0 0.000 0.001 28.493 28.494
ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.292 27.361
mp_waitall_1 11031 10.9 22.577 25.538 22.577 25.538
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.168 25.186
multiply_cannon_multrec 2664 9.7 8.192 8.951 15.576 17.344
multiply_cannon_sync_h2d 2664 9.7 13.578 15.800 13.578 15.800
make_m2s 222 7.7 0.010 0.012 13.109 13.565
make_images 222 8.7 0.101 0.111 13.087 13.544
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.755 12.798
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.503 8.957
make_images_data 222 9.7 0.005 0.005 7.652 8.161
dbcsr_mm_accdrv_process 4760 10.4 0.501 0.623 7.001 7.999
hybrid_alltoall_any 227 10.6 0.218 1.847 6.611 7.549
dbcsr_mm_accdrv_process_sort 4760 11.4 6.299 7.214 6.299 7.214
calculate_norms 4752 9.8 5.512 6.230 5.512 6.230
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.046 5.151
mp_sum_l 887 5.1 3.247 4.801 3.247 4.801
multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.070 4.346
mp_irecv_dv 6231 10.9 2.054 4.329 2.054 4.329
make_images_sizes 222 9.7 0.000 0.000 0.704 3.817
mp_alltoall_i44 222 10.7 0.704 3.817 0.704 3.817
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.391 3.663
arnoldi_extremal 4 6.8 0.000 0.001 3.320 3.343
arnoldi_normal_ev 4 7.8 0.001 0.003 3.319 3.343
build_subspace 16 8.4 0.009 0.012 3.221 3.223
ls_scf_post 1 4.0 0.001 0.008 3.070 3.082
ls_scf_store_result 1 5.0 0.000 0.000 2.866 2.903
dbcsr_special_finalize 555 9.7 0.005 0.006 2.392 2.765
dbcsr_merge_single_wm 555 10.7 0.453 0.613 2.383 2.757
make_images_pack 222 9.7 2.212 2.637 2.214 2.639
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.334 2.578
dbcsr_sort_data 658 11.4 2.188 2.507 2.188 2.507
ls_scf_dm_to_ks 2 5.0 0.004 0.033 2.381 2.458
dbcsr_matrix_vector_mult_local 304 10.0 2.061 2.451 2.063 2.453
buffer_matrices_ensure_size 222 8.7 1.754 2.066 1.754 2.066
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.850 1.851
rebuild_ks_matrix 3 7.3 0.000 0.000 1.840 1.842
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.840 1.842
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.782000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 2.102858E+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 3138 10075.
MP_Sync 4
MP_Alltoall 47 15335933.
MP_SendRecv 141 57600.
MP_ISendRecv 141 57600.
MP_Wait 687
MP_ISend 462 414589.
MP_IRecv 462 413870.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.032 0.050 92.214 92.215
qs_energies 1 2.0 0.000 0.000 91.564 91.572
ls_scf 1 3.0 0.000 0.000 90.233 90.241
dbcsr_multiply_generic 111 6.7 0.016 0.017 76.195 76.520
multiply_cannon 111 7.7 0.029 0.038 53.597 57.648
ls_scf_main 1 4.0 0.000 0.000 55.795 55.800
multiply_cannon_loop 111 8.7 0.117 0.125 50.303 53.746
density_matrix_trs4 2 5.0 0.002 0.003 50.013 50.219
mp_waitall_1 9105 10.9 21.509 30.886 21.509 30.886
ls_scf_init_scf 1 4.0 0.000 0.000 30.874 30.875
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.667 29.763
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.272 27.294
multiply_cannon_multrec 1332 9.7 13.199 16.494 22.505 26.889
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.884 21.026
make_m2s 222 7.7 0.008 0.009 15.685 16.451
make_images 222 8.7 1.588 1.961 15.655 16.422
dbcsr_mm_accdrv_process 4041 10.4 0.297 0.458 8.905 10.442
make_images_data 222 9.7 0.004 0.005 9.047 10.086
dbcsr_mm_accdrv_process_sort 4041 11.4 8.496 9.993 8.496 9.993
hybrid_alltoall_any 227 10.6 0.522 2.449 8.425 9.524
mp_sum_l 887 5.1 5.605 8.992 5.605 8.992
multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.217 7.784
mp_irecv_dv 3311 11.0 3.196 7.736 3.196 7.736
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.339 7.122
calculate_norms 2376 9.8 6.006 6.745 6.006 6.745
multiply_cannon_sync_h2d 1332 9.7 4.829 5.998 4.829 5.998
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.072 5.309
arnoldi_extremal 4 6.8 0.001 0.005 4.652 4.682
arnoldi_normal_ev 4 7.8 0.002 0.006 4.651 4.682
build_subspace 16 8.4 0.014 0.021 4.397 4.399
ls_scf_post 1 4.0 0.000 0.000 3.564 3.573
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.164 3.392
ls_scf_store_result 1 5.0 0.000 0.000 3.276 3.372
dbcsr_matrix_vector_mult_local 304 10.0 2.739 3.222 2.741 3.224
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.643 2.744
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.211 2.664
mp_allgather_i34 111 8.7 0.983 2.529 0.983 2.529
make_images_pack 222 9.7 2.033 2.433 2.036 2.436
dbcsr_sort_data 436 11.2 1.842 2.123 1.842 2.123
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.877 1.879
rebuild_ks_matrix 3 7.3 0.000 0.000 1.864 1.866
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.864 1.866
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.215000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1752.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 2.759987E+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 3138 10896.
MP_Sync 4
MP_Alltoall 47 23526250.
MP_SendRecv 93 57600.
MP_ISendRecv 93 57600.
MP_Wait 639
MP_ISend 462 560046.
MP_IRecv 462 560662.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.050 0.066 94.708 94.710
qs_energies 1 2.0 0.000 0.000 94.092 94.123
ls_scf 1 3.0 0.000 0.001 92.662 92.693
dbcsr_multiply_generic 111 6.7 0.016 0.017 77.230 77.577
ls_scf_main 1 4.0 0.000 0.002 58.091 58.096
multiply_cannon 111 7.7 0.047 0.105 53.199 56.738
multiply_cannon_loop 111 8.7 0.100 0.106 49.550 53.761
density_matrix_trs4 2 5.0 0.002 0.004 51.989 52.153
mp_waitall_1 7281 11.0 24.110 34.170 24.110 34.170
ls_scf_init_scf 1 4.0 0.000 0.001 30.994 30.995
ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.784 29.857
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.385 27.396
multiply_cannon_multrec 888 9.7 12.638 15.076 21.259 24.483
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.168 23.228
make_m2s 222 7.7 0.007 0.008 17.024 18.302
make_images 222 8.7 1.981 2.314 16.983 18.261
make_images_data 222 9.7 0.004 0.005 9.825 11.022
hybrid_alltoall_any 227 10.6 0.621 2.865 9.464 10.795
dbcsr_mm_accdrv_process 3754 10.4 0.246 0.413 8.131 9.360
mp_sum_l 887 5.1 5.428 8.952 5.428 8.952
dbcsr_mm_accdrv_process_sort 3754 11.4 7.760 8.947 7.760 8.947
multiply_cannon_sync_h2d 888 9.7 6.016 7.265 6.016 7.265
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.742 7.126
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.215 7.000
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.423 6.735
mp_irecv_dv 2335 11.1 2.408 6.677 2.408 6.677
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.992 5.223
arnoldi_extremal 4 6.8 0.000 0.001 5.101 5.117
arnoldi_normal_ev 4 7.8 0.001 0.005 5.101 5.116
build_subspace 16 8.4 0.014 0.020 4.799 4.806
calculate_norms 1584 9.8 4.318 4.696 4.318 4.696
mp_allgather_i34 111 8.7 1.462 3.845 1.462 3.845
dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.463 3.779
ls_scf_post 1 4.0 0.004 0.033 3.577 3.609
dbcsr_matrix_vector_mult_local 304 10.0 3.018 3.595 3.020 3.597
ls_scf_store_result 1 5.0 0.000 0.000 3.309 3.398
ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.948 3.079
make_images_sizes 222 9.7 0.000 0.000 0.865 2.291
mp_alltoall_i44 222 10.7 0.864 2.291 0.864 2.291
make_images_pack 222 9.7 1.816 2.128 1.819 2.130
dbcsr_sort_data 325 11.1 1.884 2.124 1.884 2.124
dbcsr_data_release 9322 10.9 1.336 2.056 1.336 2.056
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.924 1.927
rebuild_ks_matrix 3 7.3 0.000 0.000 1.906 1.908
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.906 1.908
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.710000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2168.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 3.384893E+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 3138 13030.
MP_Sync 4
MP_Alltoall 47 30278988.
MP_SendRecv 69 86400.
MP_ISendRecv 69 86400.
MP_Wait 531
MP_ISend 378 823502.
MP_IRecv 378 823753.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.046 0.127 98.419 98.421
qs_energies 1 2.0 0.000 0.000 97.293 97.301
ls_scf 1 3.0 0.000 0.002 95.547 95.556
dbcsr_multiply_generic 111 6.7 0.017 0.018 78.680 78.941
ls_scf_main 1 4.0 0.000 0.001 59.207 59.209
multiply_cannon 111 7.7 0.063 0.161 51.651 56.739
density_matrix_trs4 2 5.0 0.002 0.004 52.998 53.133
multiply_cannon_loop 111 8.7 0.115 0.128 46.515 49.670
ls_scf_init_scf 1 4.0 0.000 0.001 33.035 33.038
ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.648 31.720
mp_waitall_1 6369 11.0 22.758 29.140 22.758 29.140
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.058 29.072
multiply_cannon_multrec 1332 9.7 14.187 17.526 22.134 24.604
make_m2s 222 7.7 0.008 0.010 21.289 22.788
make_images 222 8.7 3.147 3.608 21.237 22.739
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.021 17.197
make_images_data 222 9.7 0.004 0.005 11.965 13.601
hybrid_alltoall_any 227 10.6 0.799 3.733 11.290 13.001
dbcsr_mm_accdrv_process 3641 10.4 0.220 0.409 7.596 9.113
dbcsr_mm_accdrv_process_sort 3641 11.4 7.223 8.697 7.223 8.697
mp_sum_l 887 5.1 4.190 7.659 4.190 7.659
multiply_cannon_sync_h2d 1332 9.7 5.485 6.240 5.485 6.240
multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.100 6.066
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.191 6.011
mp_irecv_dv 3229 10.9 2.077 5.981 2.077 5.981
arnoldi_extremal 4 6.8 0.000 0.001 5.376 5.392
arnoldi_normal_ev 4 7.8 0.001 0.005 5.376 5.391
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.603 5.247
build_subspace 16 8.4 0.014 0.021 5.032 5.041
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.543 4.710
mp_allgather_i34 111 8.7 2.246 4.655 2.246 4.655
calculate_norms 2376 9.8 4.194 4.534 4.194 4.534
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.642 3.950
dbcsr_matrix_vector_mult_local 304 10.0 3.155 3.680 3.157 3.682
dbcsr_sort_data 658 11.4 3.045 3.378 3.045 3.378
ls_scf_post 1 4.0 0.000 0.001 3.305 3.312
dbcsr_special_finalize 555 9.7 0.006 0.007 2.782 3.175
dbcsr_merge_single_wm 555 10.7 0.534 0.668 2.773 3.166
ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.087 3.145
ls_scf_store_result 1 5.0 0.000 0.000 2.994 3.063
dbcsr_data_release 10477 10.7 1.582 2.414 1.582 2.414
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.046 2.049
rebuild_ks_matrix 3 7.3 0.000 0.000 2.023 2.026
qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.007 2.023 2.026
dbcsr_finalize 304 7.8 0.050 0.062 1.817 2.006
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.421000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2741.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 4.658258E+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 3129 15263.
MP_Sync 4
MP_Alltoall 47 46208988.
MP_SendRecv 45 115200.
MP_ISendRecv 45 115200.
MP_Wait 528
MP_ISend 420 924980.
MP_IRecv 420 924528.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.043 0.061 99.967 99.968
qs_energies 1 2.0 0.000 0.000 99.004 99.008
ls_scf 1 3.0 0.000 0.000 97.024 97.034
dbcsr_multiply_generic 111 6.7 0.018 0.019 78.367 78.589
ls_scf_main 1 4.0 0.000 0.000 62.443 62.444
multiply_cannon 111 7.7 0.098 0.193 55.247 60.425
density_matrix_trs4 2 5.0 0.002 0.003 55.246 55.334
multiply_cannon_loop 111 8.7 0.071 0.082 50.835 52.761
mp_waitall_1 5436 11.0 26.623 31.447 26.623 31.447
ls_scf_init_scf 1 4.0 0.000 0.000 30.941 30.946
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.642 29.678
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.451 27.460
multiply_cannon_multrec 444 9.7 14.068 16.736 21.184 22.707
make_m2s 222 7.7 0.006 0.007 18.201 20.586
make_images 222 8.7 3.733 4.420 18.137 20.524
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.896 16.721
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.327 13.298
make_images_data 222 9.7 0.003 0.004 10.200 12.714
hybrid_alltoall_any 227 10.6 0.791 3.782 9.860 12.616
multiply_cannon_sync_h2d 444 9.7 6.530 8.023 6.530 8.023
dbcsr_mm_accdrv_process 3003 10.4 0.189 0.365 6.815 7.943
dbcsr_mm_accdrv_process_sort 3003 11.4 6.492 7.595 6.492 7.595
mp_allgather_i34 111 8.7 2.635 7.022 2.635 7.022
arnoldi_extremal 4 6.8 0.000 0.001 5.918 5.928
arnoldi_normal_ev 4 7.8 0.002 0.005 5.918 5.928
build_subspace 16 8.4 0.015 0.019 5.529 5.539
mp_sum_l 887 5.1 2.965 4.804 2.965 4.804
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.650 4.753
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.186 4.356
dbcsr_matrix_vector_mult_local 304 10.0 3.609 4.058 3.611 4.060
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.690 3.951
mp_irecv_dv 1241 11.2 1.671 3.928 1.671 3.928
make_images_sizes 222 9.7 0.000 0.000 1.324 3.794
mp_alltoall_i44 222 10.7 1.324 3.794 1.324 3.794
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.059 3.691
calculate_norms 792 9.8 3.557 3.689 3.557 3.689
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.572 3.670
ls_scf_post 1 4.0 0.000 0.000 3.640 3.644
ls_scf_store_result 1 5.0 0.000 0.000 3.412 3.465
dbcsr_finalize 304 7.8 0.062 0.078 2.205 2.287
dbcsr_merge_all 275 8.9 0.475 0.525 2.052 2.113
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.089 2.090
rebuild_ks_matrix 3 7.3 0.000 0.000 2.057 2.058
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.057 2.058
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.968000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3732.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_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 8.872395E+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 3123 21388.
MP_Sync 4
MP_Alltoall 47 88727262.
MP_SendRecv 42 732600.
MP_ISendRecv 42 732600.
MP_Wait 267
MP_ISend 180 3337386.
MP_IRecv 180 3339494.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.084 0.099 113.199 113.201
qs_energies 1 2.0 0.000 0.000 111.703 111.719
ls_scf 1 3.0 0.000 0.000 108.757 108.772
dbcsr_multiply_generic 111 6.7 0.023 0.027 81.818 81.946
ls_scf_main 1 4.0 0.000 0.000 65.964 65.982
density_matrix_trs4 2 5.0 0.002 0.003 56.570 56.634
multiply_cannon 111 7.7 0.124 0.199 54.270 55.891
multiply_cannon_loop 111 8.7 0.068 0.070 50.860 52.102
ls_scf_init_scf 1 4.0 0.000 0.000 39.080 39.083
ls_scf_init_matrix_S 1 5.0 0.000 0.000 37.410 37.427
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 34.547 34.554
mp_waitall_1 4527 11.1 22.381 26.264 22.381 26.264
make_m2s 222 7.7 0.007 0.007 23.720 24.603
make_images 222 8.7 4.599 4.989 23.610 24.492
multiply_cannon_multrec 444 9.7 17.897 18.549 22.546 23.120
hybrid_alltoall_any 227 10.6 1.665 3.648 12.759 15.484
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.933 15.371
make_images_data 222 9.7 0.003 0.004 12.883 15.260
multiply_cannon_sync_h2d 444 9.7 8.849 8.899 8.849 8.899
arnoldi_extremal 4 6.8 0.001 0.001 7.466 7.478
arnoldi_normal_ev 4 7.8 0.003 0.009 7.466 7.477
build_subspace 16 8.4 0.026 0.035 6.916 6.926
dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.401 5.609
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.305 5.400
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.062 5.313
compute_matrix_preconditioner 1 6.0 0.002 0.002 5.262 5.270
dbcsr_matrix_vector_mult_local 304 10.0 4.853 5.130 4.855 5.132
acc_transpose_blocks 444 9.7 0.002 0.002 4.112 4.706
acc_transpose_blocks_kernels 444 10.7 0.005 0.005 4.077 4.671
jit_kernel_transpose 1 13.0 4.072 4.667 4.072 4.667
dbcsr_mm_accdrv_process 1814 10.4 0.231 0.304 4.484 4.611
dbcsr_mm_accdrv_process_sort 1814 11.4 4.185 4.315 4.185 4.315
ls_scf_post 1 4.0 0.000 0.000 3.713 3.727
make_images_sizes 222 9.7 0.000 0.000 1.480 3.609
mp_alltoall_i44 222 10.7 1.480 3.609 1.480 3.609
ls_scf_store_result 1 5.0 0.000 0.000 3.431 3.442
calculate_norms 792 9.8 3.240 3.275 3.240 3.275
dbcsr_finalize 304 7.8 0.082 0.090 3.097 3.168
mp_allgather_i34 111 8.7 0.991 3.114 0.991 3.114
dbcsr_merge_all 275 8.9 0.894 0.920 2.878 2.947
dbcsr_complete_redistribute 5 7.6 1.430 1.468 2.810 2.940
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.915 2.915
dbcsr_data_release 12724 10.6 2.330 2.850 2.330 2.850
matrix_ls_to_qs 2 6.0 0.000 0.000 2.458 2.603
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.586 2.589
rebuild_ks_matrix 3 7.3 0.000 0.000 2.519 2.523
qs_ks_build_kohn_sham_matrix 3 8.3 0.016 0.019 2.519 2.523
dbcsr_sort_data 325 11.1 2.443 2.496 2.443 2.496
mp_sum_l 887 5.1 1.517 2.444 1.517 2.444
dbcsr_new_transposed 4 7.5 0.243 0.252 2.386 2.408
mp_alltoall_d11v 48 9.2 2.198 2.292 2.198 2.292
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=113.201000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6838.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b261977e9e408dd060ac96be327c7e498359dcdc_performance_tests/27/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0%
flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0%
flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0%
flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0%
flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0%
flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0%
flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0%
flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0%
flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0%
flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0%
flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0%
flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0%
flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 383.054662E+12 0.0% 0.0% 100.0%
flops max/rank 733.641090E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 26899403712 0.0% 0.0% 100.0%
number of processed stacks 118860288 0.0% 0.0% 100.0%
average stack size 0.0 0.0 226.3
marketing flops 780.439111E+12
-------------------------------------------------------------------------------
# multiplications 1445
max memory usage/rank 589.856768E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 102097920
MPI messages size (bytes):
total size 37.227590E+12
min size 0.000000E+00
max size 4.551360E+06
average size 364.626312E+03
MPI breakdown and total messages size (bytes):
size <= 128 731472 0
128 < size <= 8192 11922720 97670922240
8192 < size <= 32768 24718992 614677610496
32768 < size <= 131072 20000256 1970081366016
131072 < size <= 4194304 42515668 24886801223040
4194304 < size <= 16777216 2208812 9656099886720
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4640 76559.
MP_Allreduce 13232 2081.
MP_Sync 1064
MP_Alltoall 2588 3860318.
MP_SendRecv 168740 11136.
MP_ISendRecv 92040 11136.
MP_Wait 102830
MP_comm_split 40
MP_ISend 26090 85106.
MP_IRecv 37890 59644.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.037 0.151 283.190 283.192
qs_mol_dyn_low 1 2.0 0.006 0.047 281.877 281.899
qs_forces 5 3.8 0.006 0.028 281.696 281.699
qs_energies 5 4.8 0.002 0.040 278.216 278.257
scf_env_do_scf 5 5.8 0.000 0.001 259.519 259.522
scf_env_do_scf_inner_loop 105 6.6 0.004 0.029 225.149 225.163
qs_scf_new_mos 105 7.6 0.001 0.001 176.238 176.482
qs_scf_loop_do_ot 105 8.6 0.001 0.001 176.238 176.481
ot_scf_mini 105 9.6 0.003 0.004 166.341 166.532
dbcsr_multiply_generic 1445 12.2 0.127 0.134 138.197 138.955
multiply_cannon 1445 13.2 0.277 0.290 117.205 119.346
velocity_verlet 4 3.0 0.001 0.025 116.794 116.795
multiply_cannon_loop 1445 14.2 2.394 2.522 114.794 116.683
qs_ot_get_p 112 10.4 0.001 0.001 74.163 74.468
qs_ot_p2m_diag 40 11.0 0.020 0.031 62.201 62.272
ot_mini 105 10.6 0.001 0.012 61.658 61.778
cp_dbcsr_syevd 40 12.0 0.002 0.003 58.645 58.647
cp_fm_syevd 40 13.0 0.000 0.000 52.208 52.380
mp_waitall_1 488190 16.1 37.057 46.718 37.057 46.718
cp_fm_redistribute_end 40 14.0 23.383 46.630 23.393 46.636
cp_fm_syevd_base 40 14.0 23.224 46.475 23.224 46.475
multiply_cannon_multrec 69360 15.2 31.450 37.080 39.171 44.886
qs_ot_get_derivative 55 11.6 0.001 0.004 39.943 40.106
multiply_cannon_metrocomm3 69360 15.2 0.195 0.205 25.841 35.562
multiply_cannon_sync_h2d 69360 15.2 30.302 34.387 30.302 34.387
init_scf_loop 7 6.6 0.002 0.048 34.320 34.327
rebuild_ks_matrix 110 8.4 0.000 0.000 32.884 33.068
qs_ks_build_kohn_sham_matrix 110 9.4 0.014 0.060 32.884 33.068
qs_ks_update_qs_env 112 7.6 0.001 0.001 30.102 30.270
prepare_preconditioner 7 7.6 0.000 0.001 28.582 28.614
make_preconditioner 7 8.6 0.001 0.025 28.582 28.614
qs_rho_update_rho_low 110 7.6 0.003 0.060 23.303 23.660
calculate_rho_elec 110 8.6 0.030 0.034 23.300 23.659
apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.016 23.318
apply_single 62 13.6 0.000 0.000 23.016 23.318
ot_new_cg_direction 55 11.6 0.001 0.002 20.983 20.985
make_full_inverse_cholesky 7 9.6 0.000 0.009 19.985 20.046
rs_pw_transfer 690 11.5 0.011 0.012 18.586 19.992
density_rs2pw 110 9.6 0.006 0.007 16.852 18.282
init_scf_run 5 5.8 0.000 0.001 15.797 15.798
scf_env_initial_rho_setup 5 6.8 0.002 0.017 15.797 15.798
qs_ot_get_orbitals 105 10.6 0.001 0.001 15.231 15.381
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.363 14.455
pw_transfer 1645 12.4 0.086 0.111 13.598 13.849
fft_wrap_pw1pw2 1425 13.5 0.014 0.018 13.452 13.709
cp_fm_cholesky_invert 7 10.6 13.614 13.628 13.614 13.628
mp_sum_l 4764 12.2 12.515 13.244 12.515 13.244
calculate_dm_sparse 110 9.5 0.000 0.001 11.494 11.723
sum_up_and_integrate 60 10.3 0.028 0.035 11.662 11.678
integrate_v_rspace 60 11.3 0.002 0.010 11.634 11.649
fft_wrap_pw1pw2_240 915 15.0 1.239 1.336 11.190 11.392
check_diag 80 13.5 8.595 8.898 11.146 11.319
qs_vxc_create 110 10.4 0.003 0.049 11.044 11.107
qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.682 10.751
calculate_first_density_matrix 1 7.0 0.000 0.006 10.294 10.314
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 10.293 10.310
acc_transpose_blocks 69360 15.2 0.359 0.381 9.648 10.062
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.832 9.888
fft3d_pb 915 16.0 2.390 2.697 9.194 9.552
multiply_cannon_metrocomm1 69360 15.2 0.092 0.099 4.563 8.705
make_m2s 2890 13.2 0.082 0.091 8.091 8.577
make_images 2890 14.2 0.244 0.264 7.980 8.467
dbcsr_mm_accdrv_process 154766 15.8 4.001 4.197 7.591 8.401
make_full_single_inverse 7 9.6 0.002 0.069 8.223 8.256
acc_transpose_blocks_kernels 69360 16.2 0.857 0.897 7.726 8.045
xc_rho_set_and_dset_create 110 12.4 0.078 0.154 7.633 7.890
xc_vxc_pw_create 60 11.3 0.039 0.067 7.516 7.579
potential_pw2rs 60 12.3 0.003 0.003 7.432 7.471
jit_kernel_transpose 5 15.0 6.870 7.151 6.870 7.151
rs_pw_transfer_RS2PW_30 110 11.6 1.591 1.668 6.813 7.054
mp_alltoall_z22v 2340 17.7 6.314 6.775 6.314 6.775
xc_pw_derive 510 13.4 0.006 0.007 6.701 6.773
mp_sendrecv_dv 168740 12.6 6.464 6.562 6.464 6.562
cp_fm_cholesky_decompose 14 10.2 5.808 5.816 5.808 5.816
mp_waitany 7680 13.5 4.304 5.780 4.304 5.780
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=283.192000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.200000, yerr=3.487119
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: b261977e9e408dd060ac96be327c7e498359dcdc
Summary: empty
Status: OK