=== This is the CP2K Performance-Test ===
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Current branch master is up to date.
GIT Revision: cb0f57ca944f9b314758deba717f9b13e7d43235
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
# SIRIUS 7.3.2, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (19.10.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.2
USE_ELPA := 2021.11.002
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.0.0
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.0
#USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.4
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MPI_VERSION=3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
HDF5_VER := $(strip $(HDF5_VER))
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__HDF5
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/01
job id: 42240555
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/02
job id: 42240556
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/03
job id: 42240558
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/04
job id: 42240559
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/05
job id: 42240561
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/06
job id: 42240562
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/07
job id: 42240564
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/08
job id: 42240565
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/09
job id: 42240567
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/10
job id: 42240568
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/11
job id: 42240569
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/12
job id: 42240571
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/13
job id: 42240572
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/14
job id: 42240574
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/15
job id: 42240575
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/16
job id: 42240576
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/17
job id: 42240578
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/18
job id: 42240579
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/19
job id: 42240581
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/20
job id: 42240582
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/21
job id: 42240584
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/22
job id: 42240585
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/23
job id: 42240587
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/24
job id: 42240588
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/25
job id: 42240589
--- 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/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/26
job id: 42240591
--- Point ---
name: 510
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/1r/12t)
--- Point ---
name: 511
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/1r/12t)
~~~~~~~ END TEST ~~~~~~~
=== END TESTS (description) ===
===== PLOTS (description) =====
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
=== END PLOTS (description) ===
============ RESULTS ============
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/01/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 15 177869.
MP_Allreduce 344 9.
MP_Sync 3
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.034 132.470 132.471
farming_run 1 2.0 132.024 132.026 132.442 132.445
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.459610E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 228 1113141.
MP_Allreduce 489 2263609.
MP_Sync 27
MP_Alltoall 38 9316958.
MP_SendRecv 30 829726.
MP_ISendRecv 135 235435.
MP_Wait 281
MP_comm_split 8
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.024 115.679 115.680
qs_energies 1 2.0 0.000 0.000 115.455 115.458
mp2_main 1 3.0 0.000 0.000 113.569 113.571
mp2_gpw_main 1 4.0 0.019 0.025 112.725 112.728
mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 93.608 94.203
mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.413 56.008
mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.172 41.733 47.293
get_2c_integrals 1 6.0 0.000 0.000 37.483 38.022
integrate_v_rspace 273 8.0 0.434 0.465 25.084 30.332
pw_transfer 6555 10.6 0.374 0.395 27.441 28.331
fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.070 26.813
grid_integrate_task_list 273 9.0 20.906 26.645 20.906 26.645
fft_wrap_pw1pw2_100 2178 12.4 1.228 1.433 23.629 24.365
compute_2c_integrals 1 7.0 0.002 0.002 19.727 19.729
compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 19.004 19.450
mp2_eri_2c_integrate_gpw 1 9.0 2.378 2.441 19.001 19.450
rpa_ri_compute_en 1 5.0 0.000 0.000 19.006 19.171
cp_fm_cholesky_decompose 12 8.2 17.702 18.220 17.702 18.220
cholesky_decomp 1 7.0 0.000 0.000 16.597 17.118
fft3d_s 5443 13.4 16.177 16.714 16.199 16.736
ao_to_mo_and_store_B_mult_1 272 7.0 10.849 15.558 10.849 15.558
calculate_wavefunction 272 8.0 5.427 5.581 12.560 13.187
rpa_num_int 1 6.0 0.000 0.000 10.575 10.576
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.509 10.529
calc_mat_Q 8 8.0 0.000 0.000 9.355 9.457
contract_S_to_Q 8 9.0 0.000 0.000 8.776 8.878
calc_potential_gpw 544 9.5 0.005 0.006 8.290 8.698
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.286 8.585
potential_pw2rs 545 10.0 0.107 0.110 7.722 8.493
parallel_gemm_fm 14 9.1 0.000 0.000 8.350 8.446
parallel_gemm_fm_cosma 14 10.1 8.350 8.446 8.350 8.446
collocate_single_gaussian 272 10.0 0.040 0.043 7.519 7.765
create_integ_mat 1 6.0 0.022 0.027 7.742 7.742
array2fm 1 7.0 0.000 0.000 6.619 7.187
pw_scatter_s 2720 13.7 4.420 4.599 4.420 4.599
pw_gather_s 2722 13.2 3.871 4.267 3.871 4.267
array2fm_buffer_send 1 8.0 2.977 3.184 2.977 3.184
pw_poisson_solve 545 10.5 1.133 1.184 2.210 2.357
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.727866, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2731.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/02/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 205321.
MP_Allreduce 344 10.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.028 0.040 527.928 527.929
farming_run 1 2.0 527.190 527.194 527.886 527.888
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.227370E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 61440
MPI messages size (bytes):
total size 6.073508E+09
min size 0.000000E+00
max size 642.960000E+03
average size 98.852664E+03
MPI breakdown and total messages size (bytes):
size <= 128 32004 0
128 < size <= 8192 1820 14909440
8192 < size <= 32768 0 0
32768 < size <= 131072 18640 1081442304
131072 < size <= 4194304 8976 4977156096
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 1003 44.
MP_Alltoall 1797 713538.
MP_ISend 3686 54943.
MP_IRecv 3622 54292.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 703 408373.
MP_Allreduce 1825 23678.
MP_Sync 38
MP_Alltoall 77
MP_SendRecv 2171 2843495.
MP_ISendRecv 1739 144022.
MP_Wait 2051
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 0.014 0.049 209.105 209.106
qs_energies 1 2.0 0.000 0.000 208.885 208.897
scf_env_do_scf 1 3.0 0.000 0.000 106.183 106.183
qs_ks_update_qs_env 5 5.0 0.000 0.000 105.316 105.326
rebuild_ks_matrix 4 6.0 0.000 0.000 105.315 105.325
qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.066 105.315 105.325
hfx_ks_matrix 4 8.0 0.001 0.001 104.939 104.942
integrate_four_center 4 9.0 0.144 0.455 104.938 104.941
mp2_main 1 3.0 0.000 0.001 102.418 102.430
mp2_gpw_main 1 4.0 0.034 0.053 101.536 101.551
integrate_four_center_main 4 10.0 0.123 0.576 96.652 99.065
integrate_four_center_bin 267 11.0 96.528 99.048 96.528 99.048
init_scf_loop 1 4.0 0.000 0.000 91.727 91.727
mp2_ri_gpw_compute_in 1 5.0 0.068 0.098 74.928 75.929
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.525 55.506
mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.161 42.236 47.266
integrate_v_rspace 95 8.0 0.396 0.562 28.595 33.483
pw_transfer 2240 10.6 0.145 0.169 29.856 30.338
fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.882 29.377
grid_integrate_task_list 95 9.0 23.884 28.964 23.884 28.964
ao_to_mo_and_store_B_mult_1 91 7.0 10.595 28.219 10.595 28.219
mp2_ri_gpw_compute_en 1 5.0 0.063 0.101 26.441 28.182
fft_wrap_pw1pw2_100 730 12.4 1.263 1.445 26.623 27.083
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.853 1.917 24.756 24.766
get_2c_integrals 1 6.0 0.002 0.016 20.308 20.335
compute_2c_integrals 1 7.0 0.003 0.009 19.283 19.287
compute_2c_integrals_loop_lm 1 8.0 0.002 0.010 18.807 19.155
mp2_eri_2c_integrate_gpw 1 9.0 1.757 1.965 18.805 19.154
fft3d_s 1823 13.4 18.400 18.694 18.413 18.707
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.454 14.454
calculate_wavefunction 91 8.0 2.019 2.068 9.756 9.981
mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.594 8.772 9.461
potential_pw2rs 186 10.0 0.033 0.035 8.611 9.208
local_gemm 172 8.0 8.216 8.868 8.216 8.868
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.004 8.198 8.532
mp2_ri_gpw_compute_en_comm 22 7.0 0.495 0.523 7.742 8.163
calc_potential_gpw 182 9.5 0.002 0.002 7.896 8.130
collocate_single_gaussian 91 10.0 0.022 0.074 7.854 8.100
mp2_ri_gpw_compute_en_ener 172 7.0 6.343 6.427 6.343 6.427
mp_sendrecv_dm3 2068 8.0 5.791 6.228 5.791 6.228
mp_sync 38 10.4 2.977 5.670 2.977 5.670
pw_gather_s 912 13.2 4.924 5.356 4.924 5.356
pw_scatter_s 910 13.7 3.933 4.201 3.933 4.201
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.529406, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/03/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 29.277748E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 5055360 0.0% 0.0% 100.0%
average stack size 0.0 0.0 29.1
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 451.358720E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 9436608
MPI messages size (bytes):
total size 333.233553E+09
min size 0.000000E+00
max size 315.840000E+03
average size 35.312852E+03
MPI breakdown and total messages size (bytes):
size <= 128 4913240 0
128 < size <= 8192 1155432 9465298944
8192 < size <= 32768 1984512 54190407680
32768 < size <= 131072 551296 42776657920
131072 < size <= 4194304 832128 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3683 62385.
MP_Allreduce 10249 271.
MP_Sync 580
MP_Alltoall 2083 592243.
MP_ISendRecv 45220 5520.
MP_Wait 60486
MP_comm_split 50
MP_ISend 20771 42672.
MP_IRecv 20771 42672.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.031 0.119 48.165 48.167
qs_mol_dyn_low 1 2.0 0.003 0.007 47.784 47.791
qs_forces 11 3.9 0.006 0.035 47.255 47.256
qs_energies 11 4.9 0.003 0.017 45.756 45.771
scf_env_do_scf 11 5.9 0.000 0.001 39.932 39.933
scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 37.938 37.939
dbcsr_multiply_generic 2286 12.5 0.092 0.098 30.060 30.500
qs_scf_new_mos 108 7.5 0.000 0.001 28.128 28.409
qs_scf_loop_do_ot 108 8.5 0.001 0.001 28.128 28.408
ot_scf_mini 108 9.5 0.002 0.003 26.607 26.789
multiply_cannon 2286 13.5 0.186 0.193 24.337 25.887
multiply_cannon_loop 2286 14.5 1.420 1.487 23.631 25.223
velocity_verlet 10 3.0 0.001 0.002 23.349 23.354
ot_mini 108 10.5 0.001 0.001 16.644 16.890
qs_ot_get_derivative 108 11.5 0.001 0.002 13.875 14.047
mp_waitall_1 267858 16.1 6.967 12.817 6.967 12.817
multiply_cannon_metrocomm3 54864 15.5 0.069 0.073 4.900 11.515
multiply_cannon_multrec 54864 15.5 4.470 6.932 7.602 11.021
rebuild_ks_matrix 119 8.3 0.000 0.000 7.840 7.959
qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.019 7.840 7.959
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.922 7.033
multiply_cannon_sync_h2d 54864 15.5 6.211 6.701 6.211 6.701
qs_ot_get_p 119 10.4 0.001 0.001 5.675 5.941
mp_sum_l 7207 12.9 3.778 5.267 3.778 5.267
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.882 4.981
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.334 4.768
sum_up_and_integrate 119 10.3 0.013 0.018 4.513 4.520
integrate_v_rspace 119 11.3 0.002 0.004 4.500 4.509
init_scf_run 11 5.9 0.000 0.001 4.493 4.493
scf_env_initial_rho_setup 11 6.9 0.001 0.005 4.493 4.493
dbcsr_mm_accdrv_process 76910 16.1 1.055 1.632 3.054 4.241
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.927 4.013
calculate_rho_elec 119 8.7 0.011 0.017 3.926 4.013
qs_ot_p2m_diag 50 11.0 0.004 0.007 3.283 3.311
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.860 3.058
apply_single 119 13.6 0.000 0.000 2.860 3.058
rs_pw_transfer 974 11.9 0.012 0.013 2.818 2.944
calculate_dm_sparse 119 9.5 0.000 0.000 2.743 2.885
ot_diis_step 108 11.5 0.006 0.009 2.611 2.612
cp_dbcsr_syevd 50 12.0 0.002 0.003 2.579 2.580
jit_kernel_multiply 13 15.8 1.942 2.524 1.942 2.524
calculate_first_density_matrix 1 7.0 0.000 0.004 2.438 2.445
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.364 2.364
cp_fm_redistribute_end 50 14.0 2.147 2.342 2.151 2.343
cp_fm_diag_elpa_base 50 14.0 0.190 2.298 0.191 2.310
density_rs2pw 119 9.7 0.004 0.004 2.169 2.284
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.067 2.132
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.116 2.118
grid_integrate_task_list 119 12.3 2.023 2.107 2.023 2.107
multiply_cannon_metrocomm1 54864 15.5 0.054 0.059 1.176 2.063
acc_transpose_blocks 54864 15.5 0.204 0.222 1.606 2.003
wfi_extrapolate 11 7.9 0.001 0.003 1.995 1.996
init_scf_loop 11 6.9 0.001 0.005 1.976 1.977
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.913 1.956
potential_pw2rs 119 12.3 0.004 0.004 1.884 1.901
mp_sum_d 4129 12.0 1.164 1.821 1.164 1.821
make_m2s 4572 13.5 0.054 0.056 1.700 1.749
pw_transfer 1439 11.6 0.051 0.055 1.666 1.734
make_images 4572 14.5 0.132 0.137 1.618 1.665
fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.591 1.662
mp_waitany 12084 13.8 1.294 1.473 1.294 1.473
fft3d_ps 1201 14.6 0.357 0.460 1.370 1.432
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.378 1.397
grid_collocate_task_list 119 9.7 1.286 1.362 1.286 1.362
mp_alltoall_d11v 2130 13.8 1.180 1.321 1.180 1.321
fft_wrap_pw1pw2_140 487 13.2 0.079 0.093 1.219 1.291
dbcsr_dot_sd 1205 11.9 0.047 0.058 0.603 1.004
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.976 0.989
acc_transpose_blocks_kernels 54864 16.5 0.235 0.356 0.726 0.982
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=48.167000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.000000, yerr=1.348400
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 486.944768E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2194560
MPI messages size (bytes):
total size 310.646604E+09
min size 0.000000E+00
max size 1.145520E+06
average size 141.553031E+03
MPI breakdown and total messages size (bytes):
size <= 128 724648 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 281952 4619501568
32768 < size <= 131072 494448 39143342080
131072 < size <= 4194304 440000 264807943488
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62664.
MP_Allreduce 10226 305.
MP_Sync 104
MP_Alltoall 2060 1594595.
MP_ISendRecv 33558 37093.
MP_Wait 40318
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 0.020 0.035 38.429 38.431
qs_mol_dyn_low 1 2.0 0.003 0.003 38.164 38.172
qs_forces 11 3.9 0.011 0.013 38.049 38.051
qs_energies 11 4.9 0.002 0.006 36.336 36.345
scf_env_do_scf 11 5.9 0.001 0.001 31.273 31.274
scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 28.777 28.779
dbcsr_multiply_generic 2286 12.5 0.100 0.104 21.326 21.712
qs_scf_new_mos 108 7.5 0.001 0.001 19.783 20.037
qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.783 20.036
ot_scf_mini 108 9.5 0.002 0.003 18.886 19.067
velocity_verlet 10 3.0 0.001 0.002 18.277 18.279
multiply_cannon 2286 13.5 0.208 0.220 16.241 17.757
multiply_cannon_loop 2286 14.5 0.897 0.978 15.122 16.579
ot_mini 108 10.5 0.001 0.001 11.804 12.046
mp_waitall_1 217478 16.2 6.026 11.081 6.026 11.081
qs_ot_get_derivative 108 11.5 0.001 0.001 9.347 9.529
multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.129 9.465
multiply_cannon_multrec 27432 15.5 1.983 4.564 5.856 8.742
rebuild_ks_matrix 119 8.3 0.000 0.000 7.182 7.319
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.182 7.318
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.329 6.453
dbcsr_mm_accdrv_process 47894 16.0 2.847 4.586 3.805 5.639
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.625 4.470
qs_ot_get_p 119 10.4 0.001 0.001 4.169 4.394
sum_up_and_integrate 119 10.3 0.024 0.027 4.209 4.219
integrate_v_rspace 119 11.3 0.002 0.002 4.185 4.195
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.044 4.120
apply_single 119 13.6 0.000 0.000 3.044 4.120
mp_sum_l 7207 12.9 2.104 4.099 2.104 4.099
init_scf_run 11 5.9 0.000 0.001 3.830 3.831
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.830 3.831
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.635 3.676
calculate_rho_elec 119 8.7 0.021 0.024 3.634 3.675
make_m2s 4572 13.5 0.052 0.055 2.542 2.781
multiply_cannon_sync_h2d 27432 15.5 2.190 2.764 2.190 2.764
qs_ot_p2m_diag 50 11.0 0.008 0.013 2.673 2.692
make_images 4572 14.5 0.200 0.239 2.453 2.690
rs_pw_transfer 974 11.9 0.010 0.011 2.589 2.653
init_scf_loop 11 6.9 0.001 0.003 2.475 2.484
ot_diis_step 108 11.5 0.011 0.011 2.405 2.406
calculate_first_density_matrix 1 7.0 0.000 0.002 2.299 2.300
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.241 2.241
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.147 2.240
calculate_dm_sparse 119 9.5 0.000 0.001 2.039 2.113
density_rs2pw 119 9.7 0.004 0.004 1.991 2.059
potential_pw2rs 119 12.3 0.006 0.006 1.945 1.959
grid_integrate_task_list 119 12.3 1.838 1.938 1.838 1.938
jit_kernel_multiply 10 16.1 0.906 1.930 0.906 1.930
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.901 1.902
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.880 1.882
cp_fm_redistribute_end 50 14.0 1.567 1.875 1.570 1.876
pw_transfer 1439 11.6 0.063 0.067 1.816 1.846
cp_fm_diag_elpa_base 50 14.0 0.297 1.816 0.305 1.845
fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.726 1.758
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.665 1.703
prepare_preconditioner 11 7.9 0.000 0.000 1.547 1.575
make_preconditioner 11 8.9 0.000 0.002 1.547 1.575
make_images_data 4572 15.5 0.045 0.051 1.160 1.572
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.448 1.503
wfi_extrapolate 11 7.9 0.001 0.001 1.483 1.483
acc_transpose_blocks 27432 15.5 0.106 0.111 1.178 1.479
hybrid_alltoall_any 4725 16.4 0.050 0.111 1.010 1.465
fft3d_ps 1201 14.6 0.498 0.552 1.433 1.460
fft_wrap_pw1pw2_140 487 13.2 0.076 0.082 1.341 1.375
mp_alltoall_d11v 2130 13.8 1.219 1.341 1.219 1.341
grid_collocate_task_list 119 9.7 1.242 1.330 1.242 1.330
mp_allgather_i34 2286 14.5 0.562 1.310 0.562 1.310
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.250 1.258
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.208 1.254
mp_sum_d 4129 12.0 0.605 1.036 0.605 1.036
qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.960 0.967
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.911 0.923
acc_transpose_blocks_kernels 27432 16.5 0.183 0.274 0.648 0.858
make_images_sizes 4572 15.5 0.005 0.005 0.570 0.814
mp_alltoall_i44 4572 16.5 0.565 0.809 0.565 0.809
rs_pw_transfer_PW2RS_50 119 14.3 0.590 0.608 0.748 0.794
mp_alltoall_z22v 1201 16.6 0.714 0.784 0.714 0.784
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.431000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.181818, yerr=1.402477
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/05/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 59.051995E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3143552 0.0% 0.0% 100.0%
average stack size 0.0 0.0 46.8
marketing flops 2.107587E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 521.187328E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 950976
MPI messages size (bytes):
total size 203.844256E+09
min size 0.000000E+00
max size 1.638400E+06
average size 214.352688E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 179424 2939682816
32768 < size <= 131072 181440 14863564800
131072 < size <= 4194304 330176 183964913216
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62660.
MP_Allreduce 10225 303.
MP_Sync 104
MP_Alltoall 1821 1607811.
MP_ISendRecv 22134 57667.
MP_Wait 33054
MP_comm_split 50
MP_ISend 9880 92618.
MP_IRecv 9880 92618.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.013 0.037 31.944 31.946
qs_mol_dyn_low 1 2.0 0.003 0.004 31.662 31.669
qs_forces 11 3.9 0.002 0.003 31.590 31.592
qs_energies 11 4.9 0.001 0.001 30.032 30.034
scf_env_do_scf 11 5.9 0.000 0.001 25.436 25.436
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.855 22.855
dbcsr_multiply_generic 2286 12.5 0.093 0.095 16.446 16.542
velocity_verlet 10 3.0 0.003 0.004 15.288 15.289
qs_scf_new_mos 108 7.5 0.001 0.001 14.871 14.895
qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.871 14.895
ot_scf_mini 108 9.5 0.002 0.002 14.141 14.160
multiply_cannon 2286 13.5 0.196 0.201 13.069 13.832
multiply_cannon_loop 2286 14.5 0.637 0.661 12.262 13.072
ot_mini 108 10.5 0.001 0.001 8.850 8.868
qs_ot_get_derivative 108 11.5 0.001 0.001 7.321 7.338
multiply_cannon_multrec 18288 15.5 1.932 2.830 6.755 7.111
rebuild_ks_matrix 119 8.3 0.000 0.000 6.326 6.345
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.326 6.344
dbcsr_mm_accdrv_process 38222 16.0 3.999 5.564 4.740 5.620
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.596 5.614
mp_waitall_1 169478 16.3 3.014 4.133 3.014 4.133
sum_up_and_integrate 119 10.3 0.030 0.031 3.945 3.951
integrate_v_rspace 119 11.3 0.002 0.003 3.915 3.925
init_scf_run 11 5.9 0.000 0.001 3.429 3.429
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.429 3.429
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.762 3.378
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.259 3.270
calculate_rho_elec 119 8.7 0.030 0.031 3.259 3.270
qs_ot_get_p 119 10.4 0.001 0.001 3.099 3.115
init_scf_loop 11 6.9 0.000 0.000 2.563 2.563
multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.444 2.478
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.050 2.361
apply_single 119 13.6 0.000 0.000 2.049 2.361
rs_pw_transfer 974 11.9 0.009 0.010 2.277 2.358
calculate_first_density_matrix 1 7.0 0.000 0.001 2.200 2.201
qs_ot_p2m_diag 50 11.0 0.012 0.012 1.999 2.005
make_m2s 4572 13.5 0.044 0.045 1.851 1.970
density_rs2pw 119 9.7 0.004 0.004 1.841 1.909
grid_integrate_task_list 119 12.3 1.803 1.903 1.803 1.903
make_images 4572 14.5 0.190 0.203 1.765 1.884
jit_kernel_multiply 10 16.1 0.690 1.858 0.690 1.858
calculate_dm_sparse 119 9.5 0.000 0.000 1.816 1.827
prepare_preconditioner 11 7.9 0.000 0.000 1.773 1.776
make_preconditioner 11 8.9 0.000 0.000 1.773 1.776
pw_transfer 1439 11.6 0.063 0.065 1.734 1.748
potential_pw2rs 119 12.3 0.007 0.008 1.729 1.735
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.730 1.730
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.626 1.707
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.669 1.671
fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.644 1.660
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.599 1.608
multiply_cannon_sync_h2d 18288 15.5 1.387 1.523 1.387 1.523
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.514 1.519
mp_sum_l 7207 12.9 1.144 1.518 1.144 1.518
ot_diis_step 108 11.5 0.011 0.011 1.503 1.503
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.490 1.491
cp_fm_redistribute_end 50 14.0 1.103 1.465 1.104 1.465
cp_fm_diag_elpa_base 50 14.0 0.345 1.401 0.359 1.439
fft3d_ps 1201 14.6 0.507 0.523 1.331 1.349
fft_wrap_pw1pw2_140 487 13.2 0.086 0.089 1.292 1.305
grid_collocate_task_list 119 9.7 1.203 1.295 1.203 1.295
acc_transpose_blocks 18288 15.5 0.074 0.076 1.227 1.251
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.181 1.187
wfi_extrapolate 11 7.9 0.001 0.001 1.180 1.180
make_images_data 4572 15.5 0.045 0.049 0.839 0.979
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.940 0.942
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.888 0.912
hybrid_alltoall_any 4725 16.4 0.054 0.113 0.727 0.888
mp_alltoall_d11v 2130 13.8 0.728 0.824 0.728 0.824
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.802 0.803
acc_transpose_blocks_kernels 18288 16.5 0.212 0.221 0.786 0.800
cp_fm_cholesky_invert 11 10.9 0.744 0.748 0.744 0.748
mp_alltoall_z22v 1201 16.6 0.665 0.736 0.665 0.736
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.657 0.732
mp_allgather_i34 2286 14.5 0.268 0.652 0.268 0.652
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.946000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.545455, yerr=1.499311
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 560.988160E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1042416
MPI messages size (bytes):
total size 150.443262E+09
min size 0.000000E+00
max size 1.188816E+06
average size 144.321719E+03
MPI breakdown and total messages size (bytes):
size <= 128 228256 0
128 < size <= 8192 126888 1039466496
8192 < size <= 32768 191472 3137077248
32768 < size <= 131072 295800 25899827200
131072 < size <= 4194304 200000 120367247040
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62659.
MP_Allreduce 10224 344.
MP_Sync 104
MP_Alltoall 1582 2412273.
MP_ISendRecv 16422 74133.
MP_Wait 24482
MP_comm_split 50
MP_ISend 7280 135929.
MP_IRecv 7280 135929.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.028 0.060 34.699 34.701
qs_mol_dyn_low 1 2.0 0.003 0.003 34.374 34.381
qs_forces 11 3.9 0.002 0.003 34.255 34.257
qs_energies 11 4.9 0.002 0.005 32.561 32.565
scf_env_do_scf 11 5.9 0.001 0.001 27.594 27.595
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.156 24.156
dbcsr_multiply_generic 2286 12.5 0.101 0.106 18.023 18.149
velocity_verlet 10 3.0 0.001 0.002 17.578 17.582
qs_scf_new_mos 108 7.5 0.001 0.001 16.075 16.119
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.074 16.118
multiply_cannon 2286 13.5 0.231 0.268 14.387 15.224
ot_scf_mini 108 9.5 0.003 0.003 15.131 15.186
multiply_cannon_loop 2286 14.5 0.935 0.963 13.440 14.210
ot_mini 108 10.5 0.001 0.001 9.261 9.328
multiply_cannon_multrec 27432 15.5 2.334 3.030 8.581 8.963
qs_ot_get_derivative 108 11.5 0.001 0.001 7.446 7.501
dbcsr_mm_accdrv_process 47916 15.9 5.210 7.138 6.151 7.380
rebuild_ks_matrix 119 8.3 0.000 0.000 6.410 6.463
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.410 6.462
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.701 5.748
sum_up_and_integrate 119 10.3 0.035 0.038 3.699 3.707
integrate_v_rspace 119 11.3 0.002 0.003 3.664 3.673
init_scf_run 11 5.9 0.000 0.001 3.602 3.603
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.602 3.602
init_scf_loop 11 6.9 0.001 0.004 3.416 3.417
qs_ot_get_p 119 10.4 0.001 0.001 3.263 3.338
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.276 3.310
calculate_rho_elec 119 8.7 0.040 0.046 3.275 3.310
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.761 3.165
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.051 2.604
apply_single 119 13.6 0.000 0.000 2.051 2.604
prepare_preconditioner 11 7.9 0.000 0.000 2.580 2.588
make_preconditioner 11 8.9 0.000 0.001 2.580 2.588
mp_waitall_1 145218 16.4 2.056 2.584 2.056 2.584
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.176 2.515
make_m2s 4572 13.5 0.054 0.057 2.218 2.329
calculate_first_density_matrix 1 7.0 0.001 0.003 2.244 2.246
make_images 4572 14.5 0.273 0.336 2.111 2.220
calculate_dm_sparse 119 9.5 0.000 0.000 2.033 2.079
rs_pw_transfer 974 11.9 0.009 0.009 1.956 2.058
qs_ot_p2m_diag 50 11.0 0.015 0.023 1.989 1.998
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.957 1.986
grid_integrate_task_list 119 12.3 1.838 1.909 1.838 1.909
density_rs2pw 119 9.7 0.003 0.004 1.747 1.864
jit_kernel_multiply 10 15.7 0.882 1.812 0.882 1.812
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.808 1.810
pw_transfer 1439 11.6 0.062 0.065 1.753 1.786
ot_diis_step 108 11.5 0.012 0.013 1.776 1.777
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.664 1.700
mp_sum_l 7207 12.9 1.014 1.673 1.014 1.673
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.670 1.670
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.619 1.636
multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.808 1.495
potential_pw2rs 119 12.3 0.008 0.009 1.490 1.495
acc_transpose_blocks 27432 15.5 0.110 0.113 1.453 1.468
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.424 1.425
cp_fm_redistribute_end 50 14.0 0.941 1.401 0.942 1.401
fft_wrap_pw1pw2_140 487 13.2 0.084 0.093 1.354 1.392
cp_fm_diag_elpa_base 50 14.0 0.437 1.336 0.457 1.375
fft3d_ps 1201 14.6 0.533 0.588 1.346 1.369
grid_collocate_task_list 119 9.7 1.220 1.333 1.220 1.333
wfi_extrapolate 11 7.9 0.001 0.001 1.310 1.310
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.208 1.219
cp_fm_upper_to_full 72 13.5 0.823 1.146 0.823 1.146
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.101 1.121
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.110 1.112
dbcsr_complete_redistribute 329 12.2 0.126 0.162 0.799 1.081
multiply_cannon_sync_h2d 27432 15.5 1.001 1.066 1.001 1.066
make_images_data 4572 15.5 0.045 0.048 0.864 0.983
hybrid_alltoall_any 4725 16.4 0.062 0.151 0.730 0.906
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.875
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.597 0.871
mp_alltoall_d11v 2130 13.8 0.747 0.848 0.747 0.848
acc_transpose_blocks_kernels 27432 16.5 0.272 0.280 0.824 0.834
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.799 0.805
cp_fm_cholesky_invert 11 10.9 0.756 0.759 0.756 0.759
mp_alltoall_i22 627 13.8 0.444 0.746 0.444 0.746
mp_alltoall_z22v 1201 16.6 0.695 0.717 0.695 0.717
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.701000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=531.272727, yerr=2.987578
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 605.483008E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 219456
MPI messages size (bytes):
total size 97.042514E+09
min size 0.000000E+00
max size 3.276800E+06
average size 442.195750E+03
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 101892 3336634368
32768 < size <= 131072 0 0
131072 < size <= 4194304 116112 93705670464
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8156 20.
MP_Alltoall 8655 64935.
MP_ISend 36532 168375.
MP_IRecv 36532 168349.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62658.
MP_Allreduce 10224 344.
MP_Sync 104
MP_Alltoall 1582 3682667.
MP_ISendRecv 10710 94533.
MP_Wait 16690
MP_comm_split 50
MP_ISend 5200 225425.
MP_IRecv 5200 225425.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.020 0.037 28.196 28.196
qs_mol_dyn_low 1 2.0 0.003 0.003 27.954 27.961
qs_forces 11 3.9 0.018 0.019 27.806 27.807
qs_energies 11 4.9 0.001 0.001 26.096 26.098
scf_env_do_scf 11 5.9 0.000 0.001 21.357 21.357
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.861 18.862
velocity_verlet 10 3.0 0.002 0.002 14.358 14.366
dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.517 12.644
qs_scf_new_mos 108 7.5 0.001 0.001 11.293 11.318
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.293 11.317
ot_scf_mini 108 9.5 0.002 0.002 10.615 10.643
multiply_cannon 2286 13.5 0.231 0.237 9.900 10.350
multiply_cannon_loop 2286 14.5 0.331 0.343 8.988 9.228
multiply_cannon_multrec 9144 15.5 1.657 2.031 5.954 6.292
ot_mini 108 10.5 0.001 0.001 6.042 6.076
rebuild_ks_matrix 119 8.3 0.000 0.000 5.790 5.812
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.790 5.812
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.163 5.182
qs_ot_get_derivative 108 11.5 0.001 0.001 4.727 4.754
dbcsr_mm_accdrv_process 12550 15.8 3.250 4.208 4.196 4.272
sum_up_and_integrate 119 10.3 0.037 0.041 3.558 3.563
integrate_v_rspace 119 11.3 0.003 0.003 3.520 3.526
init_scf_run 11 5.9 0.000 0.001 3.310 3.310
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.310 3.310
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.231 3.245
calculate_rho_elec 119 8.7 0.059 0.061 3.230 3.244
qs_ot_get_p 119 10.4 0.001 0.001 2.778 2.820
init_scf_loop 11 6.9 0.000 0.000 2.476 2.478
mp_waitall_1 121218 16.5 1.814 2.374 1.814 2.374
calculate_first_density_matrix 1 7.0 0.000 0.000 2.182 2.185
make_m2s 4572 13.5 0.034 0.035 1.791 1.960
grid_integrate_task_list 119 12.3 1.852 1.948 1.852 1.948
jit_kernel_multiply 10 15.7 0.908 1.896 0.908 1.896
make_images 4572 14.5 0.267 0.298 1.702 1.869
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.815 1.817
calculate_dm_sparse 119 9.5 0.000 0.000 1.788 1.809
prepare_preconditioner 11 7.9 0.000 0.000 1.748 1.753
make_preconditioner 11 8.9 0.000 0.000 1.748 1.753
pw_transfer 1439 11.6 0.063 0.065 1.743 1.751
rs_pw_transfer 974 11.9 0.008 0.008 1.648 1.723
density_rs2pw 119 9.7 0.004 0.004 1.635 1.715
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.638 1.663
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.653 1.660
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.606 1.622
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.619 1.620
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.574 1.576
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.403 1.413
grid_collocate_task_list 119 9.7 1.271 1.366 1.271 1.366
potential_pw2rs 119 12.3 0.010 0.010 1.339 1.344
fft_wrap_pw1pw2_140 487 13.2 0.082 0.087 1.331 1.341
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.328 1.329
fft3d_ps 1201 14.6 0.538 0.551 1.319 1.328
cp_fm_redistribute_end 50 14.0 0.663 1.309 0.664 1.310
ot_diis_step 108 11.5 0.012 0.013 1.303 1.303
cp_fm_diag_elpa_base 50 14.0 0.601 1.237 0.644 1.291
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.215 1.215
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.205 1.213
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.173 1.193
apply_single 119 13.6 0.000 0.000 1.173 1.193
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.152 1.165
wfi_extrapolate 11 7.9 0.001 0.001 1.082 1.082
hybrid_alltoall_any 4725 16.4 0.062 0.174 0.811 1.051
make_images_data 4572 15.5 0.039 0.042 0.827 1.030
acc_transpose_blocks 9144 15.5 0.038 0.039 0.944 0.949
multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.446 0.934
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.919
mp_alltoall_d11v 2130 13.8 0.813 0.912 0.813 0.912
cp_fm_cholesky_invert 11 10.9 0.889 0.891 0.889 0.891
multiply_cannon_sync_h2d 9144 15.5 0.711 0.789 0.711 0.789
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.750 0.752
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.738 0.747
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.670 0.721
acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.703 0.705
mp_alltoall_z22v 1201 16.6 0.655 0.689 0.655 0.689
mp_allgather_i34 2286 14.5 0.244 0.668 0.244 0.668
jit_kernel_transpose 5 15.6 0.584 0.587 0.584 0.587
mp_sum_l 7207 12.9 0.397 0.584 0.397 0.584
qs_create_task_list 11 7.9 0.000 0.001 0.547 0.573
generate_qs_task_list 11 8.9 0.190 0.213 0.547 0.573
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.196000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=572.000000, yerr=5.187397
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 739.733504E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 91440
MPI messages size (bytes):
total size 85.748679E+09
min size 0.000000E+00
max size 6.553600E+06
average size 937.758938E+03
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 21148 692256768
32768 < size <= 131072 19224 1259864064
131072 < size <= 4194304 41040 21941452800
4194304 < size <= 16777216 9456 61855174464
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63729.
MP_Allreduce 10074 433.
MP_Sync 54
MP_Alltoall 1582 7383731.
MP_ISendRecv 4998 189067.
MP_Wait 8898
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 0.015 0.034 40.606 40.607
qs_mol_dyn_low 1 2.0 0.003 0.003 40.401 40.408
qs_forces 11 3.9 0.002 0.003 40.328 40.330
qs_energies 11 4.9 0.001 0.002 38.390 38.394
scf_env_do_scf 11 5.9 0.000 0.001 32.697 32.697
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.703 24.704
velocity_verlet 10 3.0 0.002 0.002 23.005 23.010
dbcsr_multiply_generic 2286 12.5 0.101 0.103 17.411 17.589
qs_scf_new_mos 108 7.5 0.001 0.001 15.848 15.949
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.847 15.949
ot_scf_mini 108 9.5 0.002 0.002 14.773 14.877
multiply_cannon 2286 13.5 0.302 0.310 13.503 14.428
multiply_cannon_loop 2286 14.5 0.343 0.348 12.255 13.172
ot_mini 108 10.5 0.001 0.001 8.793 8.912
multiply_cannon_multrec 9144 15.5 3.368 4.787 8.546 8.670
init_scf_loop 11 6.9 0.000 0.000 7.967 7.969
prepare_preconditioner 11 7.9 0.000 0.000 7.050 7.063
make_preconditioner 11 8.9 0.000 0.000 7.050 7.063
rebuild_ks_matrix 119 8.3 0.000 0.000 6.799 6.947
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.799 6.947
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.559 6.932
qs_ot_get_derivative 108 11.5 0.001 0.001 6.754 6.856
dbcsr_mm_accdrv_process 12550 15.8 4.119 5.637 5.053 6.388
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.159 6.292
cp_fm_upper_to_full 72 14.2 3.274 4.699 3.274 4.699
sum_up_and_integrate 119 10.3 0.064 0.066 3.667 3.674
init_scf_run 11 5.9 0.000 0.001 3.667 3.667
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.667 3.667
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.660 3.664
calculate_rho_elec 119 8.7 0.118 0.121 3.659 3.664
integrate_v_rspace 119 11.3 0.003 0.003 3.603 3.610
mp_waitall_1 97218 16.6 2.509 3.410 2.509 3.410
qs_ot_get_p 119 10.4 0.001 0.001 3.243 3.380
dbcsr_complete_redistribute 329 12.2 0.289 0.292 2.056 2.896
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.456 2.887
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.724 2.565
make_m2s 4572 13.5 0.038 0.038 2.302 2.461
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.203 2.446
apply_single 119 13.6 0.000 0.000 2.203 2.446
mp_alltoall_i22 627 13.8 1.526 2.364 1.526 2.364
make_images 4572 14.5 0.352 0.382 2.181 2.340
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.486 2.320
calculate_first_density_matrix 1 7.0 0.000 0.000 2.241 2.242
calculate_dm_sparse 119 9.5 0.000 0.000 2.183 2.201
multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.262 2.132
pw_transfer 1439 11.6 0.066 0.067 2.042 2.044
grid_integrate_task_list 119 12.3 2.004 2.029 2.004 2.029
ot_diis_step 108 11.5 0.014 0.014 2.011 2.012
qs_ot_p2m_diag 50 11.0 0.043 0.044 1.965 1.966
fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.947 1.949
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.938 1.939
mp_sum_l 7207 12.9 1.069 1.789 1.069 1.789
density_rs2pw 119 9.7 0.003 0.003 1.765 1.784
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.747 1.749
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.696 1.748
jit_kernel_multiply 10 15.6 0.908 1.717 0.908 1.717
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.692 1.693
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.611 1.633
fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.614 1.617
fft3d_ps 1201 14.6 0.567 0.575 1.582 1.584
cp_fm_cholesky_invert 11 10.9 1.536 1.539 1.536 1.539
grid_collocate_task_list 119 9.7 1.446 1.462 1.446 1.462
hybrid_alltoall_any 4725 16.4 0.087 0.149 1.158 1.406
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.396 1.397
cp_fm_diag_elpa_base 50 14.0 1.248 1.302 1.394 1.395
rs_pw_transfer 974 11.9 0.009 0.009 1.356 1.391
wfi_extrapolate 11 7.9 0.001 0.001 1.367 1.367
make_images_data 4572 15.5 0.042 0.045 1.113 1.320
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.259 1.266
potential_pw2rs 119 12.3 0.014 0.014 1.212 1.214
mp_alltoall_d11v 2130 13.8 1.159 1.171 1.159 1.171
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.141 1.161
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.083 1.097
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.990 1.049
multiply_cannon_sync_h2d 9144 15.5 1.039 1.043 1.039 1.043
qs_create_task_list 11 7.9 0.000 0.000 0.941 0.951
generate_qs_task_list 11 8.9 0.372 0.392 0.940 0.950
acc_transpose_blocks 9144 15.5 0.038 0.039 0.916 0.927
mp_alltoall_z22v 1201 16.6 0.880 0.901 0.880 0.901
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.853 0.867
copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.783 0.827
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.607000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=696.363636, yerr=11.475450
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 499.634176E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 8483040
MPI messages size (bytes):
total size 1.160510E+12
min size 0.000000E+00
max size 1.161504E+06
average size 136.803609E+03
MPI breakdown and total messages size (bytes):
size <= 128 1836752 0
128 < size <= 8192 1040592 8524529664
8192 < size <= 32768 1486976 24362614784
32768 < size <= 131072 2491776 216971345920
131072 < size <= 4194304 1626944 910632720448
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65372.
MP_Allreduce 9840 486.
MP_Sync 100
MP_Alltoall 1938 1402082.
MP_ISendRecv 41800 9096.
MP_Wait 58168
MP_comm_split 48
MP_ISend 14300 82312.
MP_IRecv 14300 82312.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.028 0.095 81.040 81.073
qs_mol_dyn_low 1 2.0 0.003 0.003 80.670 80.689
qs_forces 11 3.9 0.015 0.019 80.280 80.281
qs_energies 11 4.9 0.001 0.002 77.473 77.492
scf_env_do_scf 11 5.9 0.000 0.001 68.557 68.560
scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 63.036 63.036
dbcsr_multiply_generic 2055 12.4 0.104 0.108 50.936 51.220
qs_scf_new_mos 99 7.5 0.000 0.001 46.356 46.499
qs_scf_loop_do_ot 99 8.5 0.000 0.001 46.356 46.499
ot_scf_mini 99 9.5 0.002 0.002 43.961 44.105
multiply_cannon 2055 13.4 0.181 0.192 42.034 42.864
multiply_cannon_loop 2055 14.4 1.522 1.565 41.072 41.964
velocity_verlet 10 3.0 0.002 0.002 40.548 40.552
ot_mini 99 10.5 0.001 0.001 26.538 26.627
qs_ot_get_derivative 99 11.5 0.001 0.001 19.804 19.907
multiply_cannon_multrec 49320 15.4 12.377 13.478 17.355 18.251
rebuild_ks_matrix 110 8.3 0.000 0.001 14.263 14.400
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.263 14.399
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.533 12.657
mp_waitall_1 241148 16.1 10.767 11.481 10.767 11.481
multiply_cannon_sync_h2d 49320 15.4 10.263 10.923 10.263 10.923
qs_ot_get_p 110 10.4 0.001 0.001 9.006 9.095
multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 6.436 7.861
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.160 7.583
apply_single 110 13.6 0.000 0.000 7.160 7.583
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.380 6.914
sum_up_and_integrate 110 10.3 0.037 0.044 6.898 6.912
integrate_v_rspace 110 11.3 0.002 0.003 6.861 6.884
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.671 6.728
init_scf_run 11 5.9 0.000 0.001 6.710 6.711
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.710 6.710
ot_diis_step 99 11.5 0.005 0.006 6.522 6.522
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.081 6.206
calculate_rho_elec 110 8.6 0.020 0.024 6.081 6.205
qs_ot_p2m_diag 48 11.0 0.012 0.019 5.912 5.943
init_scf_loop 11 6.9 0.000 0.000 5.494 5.495
mp_sum_l 6514 12.8 4.637 5.376 4.637 5.376
dbcsr_mm_accdrv_process 87628 16.1 1.970 2.060 4.855 5.146
cp_dbcsr_syevd 48 12.0 0.002 0.003 4.981 4.982
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.521 4.522
cp_fm_redistribute_end 48 14.0 3.940 4.497 3.944 4.498
cp_fm_diag_elpa_base 48 14.0 0.549 4.408 0.552 4.430
wfi_extrapolate 11 7.9 0.001 0.001 3.977 3.977
make_m2s 4110 13.4 0.061 0.065 3.827 3.943
rs_pw_transfer 902 11.9 0.012 0.014 3.723 3.914
calculate_dm_sparse 110 9.5 0.000 0.001 3.761 3.866
make_images 4110 14.4 0.177 0.192 3.732 3.848
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.587 3.591
density_rs2pw 110 9.6 0.004 0.004 3.194 3.421
grid_integrate_task_list 110 12.3 3.260 3.405 3.260 3.405
multiply_cannon_metrocomm1 49320 15.4 0.061 0.064 2.323 3.404
prepare_preconditioner 11 7.9 0.000 0.000 3.342 3.354
make_preconditioner 11 8.9 0.000 0.000 3.342 3.354
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.236 3.295
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.170 3.209
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.115 3.159
pw_transfer 1331 11.6 0.053 0.062 2.772 2.830
jit_kernel_multiply 13 15.9 2.609 2.775 2.609 2.775
fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.685 2.746
calculate_first_density_matrix 1 7.0 0.000 0.000 2.650 2.655
potential_pw2rs 110 12.3 0.006 0.007 2.515 2.535
mp_alltoall_d11v 2046 13.8 2.030 2.515 2.030 2.515
fft_wrap_pw1pw2_140 451 13.1 0.169 0.190 2.258 2.319
fft3d_ps 1111 14.6 0.750 0.833 2.223 2.274
grid_collocate_task_list 110 9.6 2.086 2.216 2.086 2.216
acc_transpose_blocks 49320 15.4 0.200 0.211 2.085 2.153
mp_waitany 14300 13.8 1.878 2.139 1.878 2.139
mp_sum_d 3883 11.9 1.377 1.911 1.377 1.911
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.869 1.890
make_images_data 4110 15.4 0.044 0.046 1.745 1.876
cp_fm_cholesky_invert 11 10.9 1.833 1.837 1.833 1.837
hybrid_alltoall_any 4261 16.3 0.082 0.483 1.508 1.808
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.633 1.658
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.616 1.623
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.073000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.545455, yerr=1.876342
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 584.409088E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1972800
MPI messages size (bytes):
total size 1.077520E+12
min size 0.000000E+00
max size 4.537280E+06
average size 546.188250E+03
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 222984 1826684928
8192 < size <= 32768 520356 13399818240
32768 < size <= 131072 372336 35386294272
131072 < size <= 4194304 787758 788321309808
4194304 < size <= 16777216 54450 238588003280
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65587.
MP_Allreduce 9839 562.
MP_Sync 100
MP_Alltoall 1717 3583165.
MP_ISendRecv 20680 26400.
MP_Wait 32692
MP_comm_split 48
MP_ISend 10164 155761.
MP_IRecv 10164 155761.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.018 0.037 68.004 68.005
qs_mol_dyn_low 1 2.0 0.003 0.005 67.721 67.730
qs_forces 11 3.9 0.002 0.003 67.519 67.521
qs_energies 11 4.9 0.001 0.003 64.224 64.228
scf_env_do_scf 11 5.9 0.000 0.001 55.695 55.698
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.091 48.092
dbcsr_multiply_generic 2055 12.4 0.113 0.117 37.538 37.748
velocity_verlet 10 3.0 0.001 0.001 35.940 35.944
qs_scf_new_mos 99 7.5 0.001 0.001 32.331 32.467
qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.330 32.467
multiply_cannon 2055 13.4 0.221 0.242 30.962 32.125
ot_scf_mini 99 9.5 0.003 0.003 30.676 30.817
multiply_cannon_loop 2055 14.4 0.929 0.948 29.665 30.459
ot_mini 99 10.5 0.001 0.001 18.104 18.251
multiply_cannon_multrec 24660 15.4 7.670 9.135 13.924 15.529
rebuild_ks_matrix 110 8.3 0.000 0.001 13.568 13.644
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.568 13.644
qs_ot_get_derivative 99 11.5 0.001 0.001 12.323 12.466
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.968 12.043
mp_waitall_1 186928 16.3 7.706 9.950 7.706 9.950
multiply_cannon_sync_h2d 24660 15.4 7.028 8.288 7.028 8.288
multiply_cannon_metrocomm3 24660 15.4 0.071 0.073 5.062 7.740
init_scf_loop 11 6.9 0.000 0.000 7.570 7.570
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.483 7.179
apply_single 110 13.6 0.000 0.001 6.483 7.179
sum_up_and_integrate 110 10.3 0.052 0.060 6.491 6.504
integrate_v_rspace 110 11.3 0.002 0.003 6.438 6.453
dbcsr_mm_accdrv_process 52282 16.1 4.604 5.427 6.093 6.421
qs_ot_get_p 110 10.4 0.001 0.001 5.944 6.121
init_scf_run 11 5.9 0.000 0.001 6.117 6.118
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.117 6.118
ot_diis_step 99 11.5 0.010 0.010 5.733 5.733
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.721 5.730
calculate_rho_elec 110 8.6 0.039 0.047 5.720 5.730
prepare_preconditioner 11 7.9 0.000 0.000 5.560 5.579
make_preconditioner 11 8.9 0.000 0.000 5.560 5.579
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.640 5.336
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.121 5.277
make_m2s 4110 13.4 0.057 0.060 4.176 4.657
make_images 4110 14.4 0.399 0.445 4.067 4.545
qs_ot_p2m_diag 48 11.0 0.028 0.044 4.071 4.091
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.647 3.648
wfi_extrapolate 11 7.9 0.001 0.001 3.511 3.511
pw_transfer 1331 11.6 0.065 0.070 3.266 3.403
grid_integrate_task_list 110 12.3 3.160 3.318 3.160 3.318
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.160 3.295
density_rs2pw 110 9.6 0.004 0.004 3.010 3.254
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.161 3.239
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.232 3.234
rs_pw_transfer 902 11.9 0.012 0.013 2.951 3.146
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.122 3.124
cp_fm_redistribute_end 48 14.0 2.330 3.098 2.332 3.098
cp_fm_diag_elpa_base 48 14.0 0.733 2.979 0.764 3.061
calculate_dm_sparse 110 9.5 0.001 0.001 3.006 3.035
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.886 2.930
make_images_data 4110 15.4 0.047 0.051 2.340 2.841
fft_wrap_pw1pw2_140 451 13.1 0.200 0.218 2.667 2.802
hybrid_alltoall_any 4261 16.3 0.101 0.442 2.041 2.782
fft3d_ps 1111 14.6 1.073 1.268 2.517 2.637
cp_fm_cholesky_invert 11 10.9 2.580 2.586 2.580 2.586
calculate_first_density_matrix 1 7.0 0.000 0.002 2.520 2.522
mp_sum_l 6514 12.8 1.782 2.411 1.782 2.411
potential_pw2rs 110 12.3 0.008 0.009 2.354 2.368
jit_kernel_multiply 12 16.3 1.140 2.363 1.140 2.363
grid_collocate_task_list 110 9.6 2.121 2.260 2.121 2.260
mp_alltoall_d11v 2046 13.8 1.783 2.041 1.783 2.041
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.951 1.965
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.900 1.902
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.763 1.776
multiply_cannon_metrocomm4 22605 15.4 0.074 0.077 0.780 1.726
mp_allgather_i34 2055 14.4 0.626 1.636 0.626 1.636
mp_irecv_dv 57340 16.2 0.654 1.606 0.654 1.606
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.584 1.594
acc_transpose_blocks 24660 15.4 0.106 0.110 1.512 1.532
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.373 1.484
dbcsr_complete_redistribute 325 12.2 0.251 0.320 1.172 1.440
mp_waitany 10164 13.8 1.204 1.416 1.204 1.416
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.005000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=553.545455, yerr=6.358439
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/11/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 404.681598E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 3346752 0.0% 0.0% 100.0%
average stack size 0.0 0.0 294.1
marketing flops 15.646297E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 659.628032E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 854880
MPI messages size (bytes):
total size 708.322787E+09
min size 0.000000E+00
max size 6.553600E+06
average size 828.564000E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 222984 7302414336
32768 < size <= 131072 153888 10085203968
131072 < size <= 4194304 389376 200257044480
4194304 < size <= 16777216 82208 490679162176
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65578.
MP_Allreduce 9838 559.
MP_Sync 100
MP_Alltoall 1496 4511006.
MP_ISendRecv 13640 27424.
MP_Wait 32318
MP_comm_split 48
MP_ISend 17072 115022.
MP_IRecv 17072 115022.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.037 58.375 58.376
qs_mol_dyn_low 1 2.0 0.003 0.003 58.062 58.072
qs_forces 11 3.9 0.002 0.002 57.997 57.998
qs_energies 11 4.9 0.001 0.002 54.866 54.870
scf_env_do_scf 11 5.9 0.000 0.001 47.066 47.066
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 38.697 38.697
velocity_verlet 10 3.0 0.001 0.002 31.850 31.851
dbcsr_multiply_generic 2055 12.4 0.108 0.111 28.030 28.265
qs_scf_new_mos 99 7.5 0.001 0.001 24.426 24.530
qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.425 24.530
ot_scf_mini 99 9.5 0.002 0.003 23.219 23.337
multiply_cannon 2055 13.4 0.212 0.220 21.890 23.174
multiply_cannon_loop 2055 14.4 0.618 0.634 20.733 21.641
ot_mini 99 10.5 0.001 0.001 13.265 13.381
rebuild_ks_matrix 110 8.3 0.000 0.000 12.045 12.177
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.045 12.177
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.621 10.740
multiply_cannon_multrec 16440 15.4 3.958 5.027 9.696 10.677
mp_waitall_1 146766 16.3 6.884 9.741 6.884 9.741
qs_ot_get_derivative 99 11.5 0.001 0.001 8.868 8.988
init_scf_loop 11 6.9 0.000 0.000 8.334 8.334
multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.143 6.825
prepare_preconditioner 11 7.9 0.000 0.000 6.579 6.596
make_preconditioner 11 8.9 0.000 0.000 6.579 6.596
sum_up_and_integrate 110 10.3 0.060 0.061 6.314 6.328
integrate_v_rspace 110 11.3 0.002 0.003 6.254 6.268
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.915 6.250
dbcsr_mm_accdrv_process 34862 16.1 4.651 5.270 5.591 5.820
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.416 5.424
calculate_rho_elec 110 8.6 0.058 0.058 5.415 5.424
init_scf_run 11 5.9 0.000 0.001 5.359 5.359
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.359 5.359
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.911 5.334
apply_single 110 13.6 0.000 0.000 4.911 5.333
qs_ot_get_p 110 10.4 0.001 0.001 5.182 5.328
make_m2s 4110 13.4 0.050 0.052 4.116 4.482
make_images 4110 14.4 0.391 0.511 4.001 4.366
ot_diis_step 99 11.5 0.011 0.011 4.364 4.364
multiply_cannon_sync_h2d 16440 15.4 3.714 4.293 3.714 4.293
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.036 3.669
qs_ot_p2m_diag 48 11.0 0.041 0.044 3.623 3.628
grid_integrate_task_list 110 12.3 3.188 3.370 3.188 3.370
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.293 3.294
pw_transfer 1331 11.6 0.064 0.070 3.128 3.136
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.022 3.034
density_rs2pw 110 9.6 0.004 0.004 2.712 2.964
wfi_extrapolate 11 7.9 0.001 0.001 2.923 2.923
make_images_data 4110 15.4 0.044 0.048 2.422 2.868
rs_pw_transfer 902 11.9 0.010 0.011 2.581 2.821
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.797 2.798
hybrid_alltoall_any 4261 16.3 0.105 0.373 2.147 2.791
cp_fm_redistribute_end 48 14.0 1.740 2.775 1.742 2.775
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.749 2.751
cp_fm_diag_elpa_base 48 14.0 0.972 2.645 1.030 2.749
cp_fm_cholesky_invert 11 10.9 2.606 2.612 2.606 2.612
fft_wrap_pw1pw2_140 451 13.1 0.211 0.226 2.596 2.606
calculate_dm_sparse 110 9.5 0.001 0.001 2.483 2.518
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.428 2.472
grid_collocate_task_list 110 9.6 2.179 2.383 2.179 2.383
calculate_first_density_matrix 1 7.0 0.000 0.000 2.354 2.355
fft3d_ps 1111 14.6 1.066 1.077 2.336 2.348
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.267 2.336
multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.867 2.306
mp_irecv_dv 48980 15.7 0.796 2.180 0.796 2.180
potential_pw2rs 110 12.3 0.011 0.011 2.151 2.158
mp_alltoall_d11v 2046 13.8 1.732 2.064 1.732 2.064
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.013 2.014
mp_sum_l 6514 12.8 1.413 1.993 1.413 1.993
dbcsr_complete_redistribute 325 12.2 0.328 0.362 1.378 1.831
cp_fm_upper_to_full 70 13.6 1.367 1.826 1.367 1.826
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.623 1.638
mp_allgather_i34 2055 14.4 0.478 1.575 0.478 1.575
cp_fm_cholesky_decompose 22 10.9 1.522 1.539 1.522 1.539
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.456 1.468
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.366 1.466
copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.964 1.399
mp_waitany 17072 13.8 1.150 1.337 1.150 1.337
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.236 1.244
acc_transpose_blocks 16440 15.4 0.072 0.074 1.204 1.215
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.112 1.209
rs_gather_matrices 110 12.3 0.138 0.150 0.866 1.183
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=58.376000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.545455, yerr=8.886800
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 726.630400E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 937080
MPI messages size (bytes):
total size 523.723932E+09
min size 0.000000E+00
max size 4.537280E+06
average size 558.889250E+03
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 264 2162688
8192 < size <= 32768 304932 8165326848
32768 < size <= 131072 110640 6338641920
131072 < size <= 4194304 489498 400769458320
4194304 < size <= 16777216 24750 108449092400
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65576.
MP_Allreduce 9838 600.
MP_Sync 100
MP_Alltoall 1496 5863162.
MP_ISendRecv 10120 43184.
MP_Wait 25102
MP_comm_split 48
MP_ISend 13376 163145.
MP_IRecv 13376 163145.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.053 0.167 64.598 64.599
qs_mol_dyn_low 1 2.0 0.003 0.003 64.053 64.062
qs_forces 11 3.9 0.002 0.004 63.989 63.990
qs_energies 11 4.9 0.004 0.020 60.605 60.609
scf_env_do_scf 11 5.9 0.001 0.001 51.980 51.983
scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 40.293 40.293
velocity_verlet 10 3.0 0.002 0.002 36.574 36.576
dbcsr_multiply_generic 2055 12.4 0.118 0.126 29.454 29.669
qs_scf_new_mos 99 7.5 0.001 0.001 25.953 26.061
qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.952 26.061
ot_scf_mini 99 9.5 0.003 0.004 24.341 24.447
multiply_cannon 2055 13.4 0.245 0.263 22.552 23.792
multiply_cannon_loop 2055 14.4 0.879 0.903 20.981 21.537
ot_mini 99 10.5 0.001 0.001 13.964 14.094
multiply_cannon_multrec 24660 15.4 4.195 6.654 12.606 13.885
rebuild_ks_matrix 110 8.3 0.000 0.000 11.888 12.016
qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.027 11.888 12.015
init_scf_loop 11 6.9 0.000 0.001 11.645 11.646
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.508 10.621
prepare_preconditioner 11 7.9 0.000 0.000 9.925 9.940
make_preconditioner 11 8.9 0.000 0.001 9.925 9.940
qs_ot_get_derivative 99 11.5 0.001 0.001 9.809 9.920
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.112 9.610
dbcsr_mm_accdrv_process 52304 16.0 6.926 8.544 8.264 9.219
mp_waitall_1 126806 16.4 4.312 6.412 4.312 6.412
sum_up_and_integrate 110 10.3 0.068 0.071 6.262 6.279
integrate_v_rspace 110 11.3 0.003 0.003 6.193 6.209
make_m2s 4110 13.4 0.059 0.062 5.291 5.800
make_images 4110 14.4 0.578 0.700 5.152 5.657
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.589 5.602
calculate_rho_elec 110 8.6 0.077 0.081 5.589 5.602
init_scf_run 11 5.9 0.000 0.001 5.563 5.563
scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.562 5.563
qs_ot_get_p 110 10.4 0.001 0.001 5.347 5.508
cp_fm_upper_to_full 70 13.8 3.365 4.784 3.365 4.784
ot_diis_step 99 11.5 0.011 0.012 4.119 4.119
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.026 4.114
apply_single 110 13.6 0.000 0.000 4.026 4.113
dbcsr_complete_redistribute 325 12.2 0.420 0.473 2.748 3.914
qs_ot_p2m_diag 48 11.0 0.055 0.064 3.573 3.587
grid_integrate_task_list 110 12.3 3.280 3.427 3.280 3.427
copy_fm_to_dbcsr 174 11.2 0.004 0.029 2.205 3.352
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.273 3.332
multiply_cannon_sync_h2d 24660 15.4 3.200 3.324 3.200 3.324
pw_transfer 1331 11.6 0.064 0.072 3.209 3.232
hybrid_alltoall_any 4261 16.3 0.120 0.456 2.273 3.160
make_images_data 4110 15.4 0.046 0.050 2.642 3.136
multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.368 3.131
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.104 3.131
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.101 3.102
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.998 3.060
wfi_extrapolate 11 7.9 0.001 0.001 2.954 2.954
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.805 2.939
calculate_dm_sparse 110 9.5 0.001 0.001 2.900 2.933
mp_alltoall_i22 605 13.7 1.708 2.914 1.708 2.914
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.902 2.904
density_rs2pw 110 9.6 0.004 0.004 2.751 2.864
fft_wrap_pw1pw2_140 451 13.1 0.202 0.212 2.639 2.669
rs_pw_transfer 902 11.9 0.010 0.011 2.472 2.659
cp_fm_cholesky_invert 11 10.9 2.642 2.651 2.642 2.651
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.579 2.581
cp_fm_redistribute_end 48 14.0 1.285 2.554 1.286 2.555
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.494 2.540
cp_fm_diag_elpa_base 48 14.0 1.186 2.425 1.265 2.535
qs_energies_init_hamiltonians 11 5.9 0.035 0.073 2.529 2.529
calculate_first_density_matrix 1 7.0 0.001 0.003 2.524 2.528
fft3d_ps 1111 14.6 1.062 1.097 2.408 2.423
grid_collocate_task_list 110 9.6 2.223 2.421 2.223 2.421
potential_pw2rs 110 12.3 0.012 0.013 2.035 2.043
jit_kernel_multiply 11 15.8 1.011 2.013 1.011 2.013
mp_alltoall_d11v 2046 13.8 1.772 1.958 1.772 1.958
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.690 1.726
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.605 1.715
cp_fm_cholesky_decompose 22 10.9 1.631 1.679 1.631 1.679
mp_allgather_i34 2055 14.4 0.670 1.670 0.670 1.670
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.624 1.636
acc_transpose_blocks 24660 15.4 0.104 0.106 1.560 1.603
qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.380 1.546
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.524 1.542
multiply_cannon_metrocomm4 20550 15.4 0.056 0.060 0.848 1.534
mp_irecv_dv 62702 16.1 0.749 1.457 0.749 1.457
mp_sum_l 6514 12.8 0.962 1.453 0.962 1.453
mp_waitany 13376 13.8 1.138 1.377 1.138 1.377
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.599000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=685.727273, yerr=7.556946
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 837.070848E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 197280
MPI messages size (bytes):
total size 339.125567E+09
min size 0.000000E+00
max size 13.107200E+06
average size 1.719006E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 132 4325376
32768 < size <= 131072 88656 11620319232
131072 < size <= 4194304 89424 117209825280
4194304 < size <= 16777216 17616 210291069504
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 7346 33.
MP_Alltoall 8043 263767.
MP_ISend 32836 654203.
MP_IRecv 32836 654587.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65574.
MP_Allreduce 9838 640.
MP_Sync 100
MP_Alltoall 1496 8504061.
MP_ISendRecv 6600 54848.
MP_Wait 17226
MP_comm_split 48
MP_ISend 9240 278857.
MP_IRecv 9240 278857.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.029 54.919 54.920
qs_mol_dyn_low 1 2.0 0.003 0.003 54.598 54.607
qs_forces 11 3.9 0.003 0.003 54.532 54.533
qs_energies 11 4.9 0.015 0.027 50.913 50.917
scf_env_do_scf 11 5.9 0.000 0.001 42.436 42.436
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.723 34.723
velocity_verlet 10 3.0 0.002 0.002 30.457 30.460
dbcsr_multiply_generic 2055 12.4 0.104 0.106 22.939 23.125
qs_scf_new_mos 99 7.5 0.001 0.001 20.671 20.725
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.670 20.724
ot_scf_mini 99 9.5 0.002 0.002 19.433 19.478
multiply_cannon 2055 13.4 0.247 0.256 17.475 18.628
multiply_cannon_loop 2055 14.4 0.323 0.335 16.128 16.394
rebuild_ks_matrix 110 8.3 0.000 0.000 11.446 11.491
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.446 11.490
ot_mini 99 10.5 0.001 0.001 10.552 10.591
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.192 10.232
multiply_cannon_multrec 8220 15.4 3.222 4.646 7.455 8.594
mp_waitall_1 106626 16.5 6.337 7.966 6.337 7.966
init_scf_loop 11 6.9 0.000 0.000 7.664 7.666
qs_ot_get_derivative 99 11.5 0.001 0.001 6.713 6.760
sum_up_and_integrate 110 10.3 0.079 0.081 6.173 6.187
integrate_v_rspace 110 11.3 0.003 0.003 6.094 6.107
prepare_preconditioner 11 7.9 0.000 0.000 6.049 6.053
make_preconditioner 11 8.9 0.000 0.000 6.049 6.053
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.641 5.709
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.561 5.573
calculate_rho_elec 110 8.6 0.115 0.116 5.561 5.572
init_scf_run 11 5.9 0.000 0.001 5.186 5.186
scf_env_initial_rho_setup 11 6.9 0.013 0.021 5.186 5.186
dbcsr_mm_accdrv_process 17442 15.9 2.902 3.974 4.103 5.029
qs_ot_get_p 110 10.4 0.001 0.001 4.935 4.989
multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 3.257 4.843
make_m2s 4110 13.4 0.039 0.040 4.192 4.443
make_images 4110 14.4 0.638 0.692 4.062 4.311
ot_diis_step 99 11.5 0.012 0.012 3.816 3.816
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.734 3.780
apply_single 110 13.6 0.000 0.000 3.733 3.779
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.580 3.583
grid_integrate_task_list 110 12.3 3.373 3.488 3.373 3.488
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.266 3.267
pw_transfer 1331 11.6 0.064 0.069 3.220 3.232
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.114 3.129
multiply_cannon_sync_h2d 8220 15.4 2.884 3.070 2.884 3.070
cp_fm_cholesky_invert 11 10.9 2.906 2.910 2.906 2.910
make_images_data 4110 15.4 0.038 0.043 2.388 2.798
density_rs2pw 110 9.6 0.004 0.004 2.605 2.787
qs_energies_init_hamiltonians 11 5.9 0.045 0.089 2.729 2.730
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.724 2.725
hybrid_alltoall_any 4261 16.3 0.199 0.862 2.346 2.710
cp_fm_redistribute_end 48 14.0 0.693 2.695 0.697 2.696
fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 2.674 2.692
wfi_extrapolate 11 7.9 0.001 0.001 2.678 2.679
cp_fm_diag_elpa_base 48 14.0 1.820 2.502 1.991 2.660
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.611 2.613
calculate_dm_sparse 110 9.5 0.001 0.001 2.483 2.524
grid_collocate_task_list 110 9.6 2.320 2.524 2.320 2.524
calculate_first_density_matrix 1 7.0 0.000 0.000 2.409 2.420
fft3d_ps 1111 14.6 1.113 1.155 2.371 2.391
rs_pw_transfer 902 11.9 0.010 0.010 2.142 2.356
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.144 2.161
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.775 2.004
potential_pw2rs 110 12.3 0.015 0.015 1.914 1.919
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.865 1.894
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.817 1.836
mp_alltoall_d11v 2046 13.8 1.682 1.811 1.682 1.811
cp_fm_cholesky_decompose 22 10.9 1.668 1.685 1.668 1.685
dbcsr_complete_redistribute 325 12.2 0.626 0.686 1.563 1.648
mp_allgather_i34 2055 14.4 0.530 1.620 0.530 1.620
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.488 1.607
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.586 1.591
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.445 1.457
multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.758 1.398
multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.485 1.363
mp_irecv_dv 24056 15.7 0.460 1.320 0.460 1.320
qs_create_task_list 11 7.9 0.001 0.001 1.220 1.319
generate_qs_task_list 11 8.9 0.379 0.446 1.219 1.318
mp_waitany 9240 13.8 1.051 1.280 1.051 1.280
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.180 1.214
jit_kernel_multiply 7 15.6 0.895 1.190 0.895 1.190
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.920000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=788.454545, yerr=10.705679
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 1.319678E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 82200
MPI messages size (bytes):
total size 297.640985E+09
min size 0.000000E+00
max size 26.214400E+06
average size 3.620936E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 44 1441792
32768 < size <= 131072 18560 2432696320
131072 < size <= 4194304 54216 84915781632
4194304 < size <= 16777216 0 0
16777216 < size 8808 210291069504
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3462 67104.
MP_Allreduce 9672 819.
MP_Sync 52
MP_Alltoall 1474 16505187.
MP_ISendRecv 4620 360267.
MP_Wait 7524
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 0.015 0.035 86.090 86.091
qs_mol_dyn_low 1 2.0 0.003 0.003 85.791 85.799
qs_forces 11 3.9 0.002 0.003 85.718 85.719
qs_energies 11 4.9 0.007 0.007 81.678 81.681
scf_env_do_scf 11 5.9 0.001 0.001 71.902 71.902
velocity_verlet 10 3.0 0.017 0.018 55.395 55.401
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.811 42.813
init_scf_loop 11 6.9 0.000 0.000 29.019 29.021
dbcsr_multiply_generic 2055 12.4 0.120 0.121 28.621 28.760
prepare_preconditioner 11 7.9 0.000 0.000 27.058 27.071
make_preconditioner 11 8.9 0.000 0.000 27.058 27.071
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.915 26.528
qs_scf_new_mos 99 7.5 0.001 0.001 26.413 26.499
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.412 26.498
ot_scf_mini 99 9.5 0.002 0.002 24.662 24.734
multiply_cannon 2055 13.4 0.347 0.366 21.521 22.294
multiply_cannon_loop 2055 14.4 0.341 0.344 19.678 19.993
cp_fm_upper_to_full 70 14.2 13.055 18.932 13.055 18.932
ot_mini 99 10.5 0.001 0.001 13.694 13.763
rebuild_ks_matrix 110 8.3 0.000 0.001 13.176 13.257
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.175 13.256
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.990 12.063
dbcsr_complete_redistribute 325 12.2 1.022 1.052 7.729 11.235
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.699 10.217
multiply_cannon_multrec 8220 15.4 4.367 4.555 9.547 9.650
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.128 9.614
mp_alltoall_i22 605 13.7 5.767 9.315 5.767 9.315
qs_ot_get_derivative 99 11.5 0.001 0.001 9.002 9.078
mp_waitall_1 87304 16.6 7.809 8.890 7.809 8.890
sum_up_and_integrate 110 10.3 0.150 0.152 6.632 6.648
integrate_v_rspace 110 11.3 0.004 0.004 6.482 6.498
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.435 6.472
calculate_rho_elec 110 8.6 0.227 0.227 6.434 6.472
qs_ot_get_p 110 10.4 0.001 0.001 5.782 5.861
make_m2s 4110 13.4 0.043 0.044 5.279 5.835
make_images 4110 14.4 0.879 0.932 5.092 5.646
init_scf_run 11 5.9 0.000 0.001 5.528 5.528
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.528 5.528
cp_fm_cholesky_invert 11 10.9 5.347 5.352 5.347 5.352
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.775 5.302
apply_single 110 13.6 0.000 0.000 4.775 5.302
dbcsr_mm_accdrv_process 11614 15.7 3.304 3.657 5.037 5.274
multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.795 5.099
ot_diis_step 99 11.5 0.015 0.016 4.670 4.670
qs_ot_p2m_diag 48 11.0 0.151 0.155 4.179 4.186
multiply_cannon_sync_h2d 8220 15.4 3.947 3.955 3.947 3.955
pw_transfer 1331 11.6 0.073 0.073 3.747 3.752
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.734 3.734
grid_integrate_task_list 110 12.3 3.657 3.711 3.657 3.711
hybrid_alltoall_any 4261 16.3 0.256 0.554 2.888 3.655
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.641 3.642
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.631 3.637
make_images_data 4110 15.4 0.041 0.044 2.884 3.542
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.880 3.342
wfi_extrapolate 11 7.9 0.001 0.001 3.195 3.195
fft_wrap_pw1pw2_140 451 13.1 0.215 0.217 3.148 3.155
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.125 3.126
cp_fm_diag_elpa_base 48 14.0 2.582 2.792 3.123 3.123
calculate_dm_sparse 110 9.5 0.001 0.001 3.105 3.123
density_rs2pw 110 9.6 0.004 0.004 2.929 2.947
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.844 2.847
fft3d_ps 1111 14.6 1.267 1.287 2.839 2.845
grid_collocate_task_list 110 9.6 2.626 2.648 2.626 2.648
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.413 2.452
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.337 2.361
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.173 2.239
calculate_first_density_matrix 1 7.0 0.000 0.000 2.229 2.230
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.101 2.194
rs_pw_transfer 902 11.9 0.010 0.011 2.113 2.171
mp_alltoall_d11v 2046 13.8 2.059 2.104 2.059 2.104
potential_pw2rs 110 12.3 0.021 0.021 2.068 2.073
cp_fm_cholesky_decompose 22 10.9 1.980 2.004 1.980 2.004
qs_create_task_list 11 7.9 0.001 0.001 1.897 1.941
generate_qs_task_list 11 8.9 0.738 0.790 1.896 1.941
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.781 1.836
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.790 1.798
jit_kernel_multiply 10 15.3 1.534 1.761 1.534 1.761
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.091000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1195.909091, yerr=48.274696
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 629.133312E+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 4085 56760.
MP_Allreduce 11253 785.
MP_Sync 170
MP_Alltoall 2226 1653942.
MP_ISendRecv 48640 18752.
MP_Wait 66796
MP_comm_split 83
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 0.012 0.030 200.159 200.160
qs_mol_dyn_low 1 2.0 0.003 0.003 199.744 199.757
qs_forces 11 3.9 0.011 0.012 199.606 199.607
qs_energies 11 4.9 0.001 0.002 194.128 194.140
scf_env_do_scf 11 5.9 0.001 0.001 177.727 177.731
scf_env_do_scf_inner_loop 117 6.6 0.003 0.007 157.179 157.181
dbcsr_multiply_generic 2507 12.6 0.175 0.179 122.124 122.506
velocity_verlet 10 3.0 0.001 0.002 120.789 120.791
qs_scf_new_mos 117 7.6 0.001 0.001 118.578 118.731
qs_scf_loop_do_ot 117 8.6 0.001 0.001 118.577 118.730
ot_scf_mini 117 9.6 0.003 0.003 112.035 112.137
multiply_cannon 2507 13.6 0.240 0.249 100.040 101.508
multiply_cannon_loop 2507 14.6 2.026 2.125 97.877 98.941
ot_mini 117 10.6 0.001 0.001 64.190 64.311
multiply_cannon_multrec 60168 15.6 33.664 36.020 41.844 43.996
qs_ot_get_derivative 117 11.6 0.001 0.001 39.308 39.434
rebuild_ks_matrix 128 8.3 0.001 0.001 33.187 33.391
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.187 33.391
multiply_cannon_sync_h2d 60168 15.6 28.136 30.494 28.136 30.494
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.873 30.054
mp_waitall_1 291448 16.2 27.035 29.434 27.035 29.434
qs_ot_get_p 128 10.4 0.001 0.001 26.161 26.418
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.336 25.038
apply_single 128 13.6 0.001 0.001 24.336 25.038
ot_diis_step 117 11.6 0.007 0.008 24.547 24.548
init_scf_loop 11 6.9 0.000 0.000 20.473 20.474
qs_ot_p2m_diag 83 11.4 0.078 0.091 19.583 19.643
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.043 18.138
cp_dbcsr_syevd 83 12.4 0.004 0.005 17.369 17.371
multiply_cannon_metrocomm3 60168 15.6 0.115 0.119 14.868 16.725
prepare_preconditioner 11 7.9 0.000 0.000 15.881 15.918
make_preconditioner 11 8.9 0.000 0.000 15.881 15.918
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.124 15.281
cp_fm_diag_elpa 83 13.4 0.000 0.001 14.495 14.501
cp_fm_redistribute_end 83 14.4 11.440 14.414 11.451 14.416
cp_fm_diag_elpa_base 83 14.4 2.923 14.120 2.955 14.234
make_m2s 5014 13.6 0.104 0.110 13.789 14.093
make_images 5014 14.6 0.402 0.422 13.608 13.926
sum_up_and_integrate 128 10.3 0.090 0.109 13.889 13.904
integrate_v_rspace 128 11.3 0.003 0.004 13.799 13.816
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.560 12.634
calculate_rho_elec 128 8.7 0.045 0.064 12.560 12.634
init_scf_run 11 5.9 0.000 0.001 12.258 12.258
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.257 12.258
wfi_extrapolate 11 7.9 0.001 0.001 9.067 9.067
cp_fm_cholesky_invert 11 10.9 9.060 9.067 9.060 9.067
calculate_dm_sparse 128 9.5 0.001 0.001 8.347 8.440
dbcsr_mm_accdrv_process 124484 16.2 3.063 3.289 7.721 8.281
mp_sum_l 7870 13.0 7.021 8.010 7.021 8.010
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.687 7.794
qs_ot_get_orbitals 117 10.6 0.001 0.001 7.697 7.752
make_images_data 5014 15.6 0.070 0.076 6.804 7.672
grid_integrate_task_list 128 12.3 7.116 7.483 7.116 7.483
hybrid_alltoall_any 5200 16.5 0.290 2.252 5.957 7.293
pw_transfer 1547 11.6 0.074 0.102 6.775 7.067
density_rs2pw 128 9.7 0.006 0.007 6.390 6.892
multiply_cannon_metrocomm1 60168 15.6 0.087 0.092 5.277 6.873
fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.572 6.841
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.619 6.628
rs_pw_transfer 1046 11.9 0.017 0.019 5.582 6.160
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.768 5.871
fft_wrap_pw1pw2_140 523 13.2 0.445 0.509 5.667 5.838
fft3d_ps 1291 14.7 2.091 2.570 5.366 5.578
mp_alltoall_d11v 2415 14.1 4.113 5.158 4.113 5.158
grid_collocate_task_list 128 9.7 4.727 5.051 4.727 5.051
cp_fm_cholesky_decompose 22 10.9 4.665 4.680 4.665 4.680
potential_pw2rs 128 12.3 0.009 0.010 4.406 4.432
mp_sum_d 4464 12.1 3.535 4.173 3.535 4.173
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=200.160000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.272727, yerr=7.249964
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 2.183246E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 5975232 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.7
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 832.040960E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100942E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703955E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70860 2317615104
32768 < size <= 131072 722992 55511613440
131072 < size <= 4194304 1375664 1398181724160
4194304 < size <= 16777216 154704 1463834332048
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4075 57341.
MP_Allreduce 11227 947.
MP_Sync 170
MP_Alltoall 1969 5001687.
MP_ISendRecv 24064 47072.
MP_Wait 37948
MP_comm_split 83
MP_ISend 11748 212467.
MP_IRecv 11748 212467.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.052 188.927 188.927
qs_mol_dyn_low 1 2.0 0.003 0.003 188.351 188.364
qs_forces 11 3.9 0.010 0.019 188.267 188.268
qs_energies 11 4.9 0.002 0.005 181.564 181.583
scf_env_do_scf 11 5.9 0.001 0.002 165.277 165.288
scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 132.457 132.459
velocity_verlet 10 3.0 0.001 0.002 118.679 118.681
dbcsr_multiply_generic 2507 12.6 0.185 0.191 96.873 98.132
qs_scf_new_mos 117 7.6 0.001 0.001 94.114 94.648
qs_scf_loop_do_ot 117 8.6 0.001 0.002 94.113 94.647
ot_scf_mini 117 9.6 0.004 0.005 89.295 89.861
multiply_cannon 2507 13.6 0.477 0.531 76.900 80.701
multiply_cannon_loop 2507 14.6 1.259 1.292 73.916 76.467
ot_mini 117 10.6 0.001 0.001 49.676 50.276
mp_waitall_1 226760 16.4 24.698 38.104 24.698 38.104
multiply_cannon_multrec 30084 15.6 21.991 26.374 31.601 36.206
rebuild_ks_matrix 128 8.3 0.001 0.001 32.524 33.124
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.021 32.523 33.123
init_scf_loop 11 6.9 0.001 0.004 32.732 32.733
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.313 29.855
multiply_cannon_metrocomm3 30084 15.6 0.096 0.103 15.642 28.902
prepare_preconditioner 11 7.9 0.000 0.000 28.388 28.450
make_preconditioner 11 8.9 0.000 0.002 28.388 28.450
qs_ot_get_derivative 117 11.6 0.001 0.001 27.669 28.241
make_full_inverse_cholesky 11 9.9 0.000 0.000 27.073 27.618
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 22.032 23.152
apply_single 128 13.6 0.001 0.001 22.032 23.151
qs_ot_get_p 128 10.4 0.001 0.001 21.552 22.441
ot_diis_step 117 11.6 0.014 0.015 21.832 21.834
multiply_cannon_sync_h2d 30084 15.6 19.241 21.301 19.241 21.301
qs_ot_p2m_diag 83 11.4 0.187 0.215 16.729 16.768
cp_fm_cholesky_invert 11 10.9 16.564 16.577 16.564 16.577
cp_dbcsr_syevd 83 12.4 0.005 0.006 15.585 15.586
make_m2s 5014 13.6 0.090 0.095 14.201 15.482
make_images 5014 14.6 1.160 1.337 13.991 15.272
sum_up_and_integrate 128 10.3 0.116 0.132 14.306 14.336
integrate_v_rspace 128 11.3 0.003 0.003 14.190 14.225
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.842 12.871
calculate_rho_elec 128 8.7 0.088 0.105 12.842 12.871
cp_fm_diag_elpa 83 13.4 0.000 0.001 12.494 12.506
cp_fm_redistribute_end 83 14.4 7.298 12.438 7.308 12.439
cp_fm_diag_elpa_base 83 14.4 4.890 11.908 5.108 12.340
init_scf_run 11 5.9 0.000 0.001 11.370 11.372
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.370 11.372
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.903 11.308
multiply_cannon_metrocomm4 27577 15.6 0.096 0.113 3.749 10.594
make_images_data 5014 15.6 0.066 0.073 8.648 10.226
mp_irecv_dv 69486 16.3 3.554 10.204 3.554 10.204
dbcsr_mm_accdrv_process 62242 16.2 4.615 5.171 9.069 9.669
hybrid_alltoall_any 5200 16.5 0.343 1.520 7.343 9.385
wfi_extrapolate 11 7.9 0.001 0.001 8.288 8.288
pw_transfer 1547 11.6 0.084 0.103 7.714 7.787
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.491 7.561
grid_integrate_task_list 128 12.3 7.174 7.546 7.174 7.546
density_rs2pw 128 9.7 0.006 0.007 6.630 7.111
cp_fm_cholesky_decompose 22 10.9 6.944 7.025 6.944 7.025
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.161 6.868
calculate_dm_sparse 128 9.5 0.001 0.001 6.491 6.646
fft_wrap_pw1pw2_140 523 13.2 0.469 0.515 6.556 6.624
mp_sum_l 7870 13.0 3.997 6.119 3.997 6.119
rs_pw_transfer 1046 11.9 0.014 0.017 5.583 6.118
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.072 6.082
fft3d_ps 1291 14.7 2.779 2.927 5.861 5.906
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.345 5.416
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.198 5.361
grid_collocate_task_list 128 9.7 4.911 5.289 4.911 5.289
mp_alltoall_d11v 2415 14.1 4.137 4.857 4.137 4.857
potential_pw2rs 128 12.3 0.015 0.017 4.760 4.777
mp_allgather_i34 2507 14.6 1.558 4.490 1.558 4.490
dbcsr_complete_redistribute 395 12.7 0.780 0.874 3.148 4.002
mp_sum_d 4459 12.1 2.662 3.972 2.662 3.972
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.927000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.272727, yerr=2.987578
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 2.928533E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 3984192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1695.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 932.749312E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1042912
MPI messages size (bytes):
total size 2.716210E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.604448E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 281856 36943429632
131072 < size <= 4194304 660064 996105256960
4194304 < size <= 16777216 65632 931531265168
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4103 56951.
MP_Allreduce 11296 984.
MP_Sync 170
MP_Alltoall 1712 9388896.
MP_ISendRecv 15872 75008.
MP_Wait 29756
MP_comm_split 83
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.040 175.995 175.996
qs_mol_dyn_low 1 2.0 0.003 0.003 175.450 175.463
qs_forces 11 3.9 0.003 0.004 175.350 175.355
qs_energies 11 4.9 0.018 0.069 168.800 168.809
scf_env_do_scf 11 5.9 0.002 0.012 153.327 153.335
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.399 118.401
velocity_verlet 10 3.0 0.001 0.002 112.591 112.593
dbcsr_multiply_generic 2507 12.6 0.192 0.195 81.537 82.517
qs_scf_new_mos 117 7.6 0.001 0.001 81.862 82.203
qs_scf_loop_do_ot 117 8.6 0.001 0.002 81.861 82.202
ot_scf_mini 117 9.6 0.004 0.005 77.714 78.087
multiply_cannon 2507 13.6 0.498 0.520 61.407 65.899
multiply_cannon_loop 2507 14.6 0.859 0.884 58.544 60.870
ot_mini 117 10.6 0.001 0.001 42.609 42.998
mp_waitall_1 178456 16.5 25.821 35.472 25.821 35.472
init_scf_loop 11 6.9 0.001 0.004 34.822 34.823
prepare_preconditioner 11 7.9 0.000 0.000 30.825 30.871
make_preconditioner 11 8.9 0.000 0.002 30.825 30.871
rebuild_ks_matrix 128 8.3 0.001 0.001 30.065 30.514
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 30.064 30.513
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.471 29.847
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.145 27.547
multiply_cannon_multrec 20056 15.6 13.354 16.728 21.974 25.438
multiply_cannon_metrocomm3 20056 15.6 0.059 0.062 15.450 25.038
qs_ot_get_derivative 117 11.6 0.001 0.002 22.733 23.116
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.989 21.010
apply_single 128 13.6 0.001 0.001 19.989 21.009
qs_ot_get_p 128 10.4 0.001 0.001 20.524 21.003
ot_diis_step 117 11.6 0.018 0.018 19.766 19.766
qs_ot_p2m_diag 83 11.4 0.265 0.272 16.285 16.293
make_m2s 5014 13.6 0.081 0.086 15.131 15.894
multiply_cannon_sync_h2d 20056 15.6 14.223 15.872 14.223 15.872
make_images 5014 14.6 1.186 1.284 14.897 15.660
cp_dbcsr_syevd 83 12.4 0.005 0.005 15.275 15.276
cp_fm_cholesky_invert 11 10.9 14.444 14.453 14.444 14.453
sum_up_and_integrate 128 10.3 0.134 0.145 14.197 14.224
integrate_v_rspace 128 11.3 0.003 0.004 14.063 14.091
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.018 13.058
calculate_rho_elec 128 8.7 0.132 0.146 13.018 13.058
cp_fm_diag_elpa 83 13.4 0.000 0.001 12.119 12.120
cp_fm_redistribute_end 83 14.4 4.607 12.057 4.621 12.060
cp_fm_diag_elpa_base 83 14.4 7.012 11.398 7.418 11.951
make_images_data 5014 15.6 0.061 0.068 9.476 10.646
init_scf_run 11 5.9 0.000 0.001 10.366 10.366
scf_env_initial_rho_setup 11 6.9 0.002 0.005 10.366 10.366
hybrid_alltoall_any 5200 16.5 0.431 1.986 8.174 9.670
multiply_cannon_metrocomm4 17549 15.6 0.063 0.074 3.524 9.348
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.934 9.209
mp_irecv_dv 50230 16.2 3.399 9.091 3.399 9.091
dbcsr_mm_accdrv_process 41502 16.2 4.469 5.204 8.077 8.258
pw_transfer 1547 11.6 0.084 0.103 7.773 7.881
grid_integrate_task_list 128 12.3 7.329 7.846 7.329 7.846
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.550 7.665
cp_fm_upper_to_full 105 14.5 5.673 7.366 5.673 7.366
wfi_extrapolate 11 7.9 0.001 0.001 7.344 7.344
cp_fm_cholesky_decompose 22 10.9 7.299 7.334 7.299 7.334
density_rs2pw 128 9.7 0.006 0.006 6.465 6.830
fft_wrap_pw1pw2_140 523 13.2 0.478 0.532 6.622 6.750
dbcsr_complete_redistribute 395 12.7 1.176 1.219 4.630 6.360
fft3d_ps 1291 14.7 2.691 2.906 5.819 5.881
calculate_dm_sparse 128 9.5 0.001 0.001 5.741 5.833
grid_collocate_task_list 128 9.7 5.081 5.496 5.081 5.496
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.476 5.480
rs_pw_transfer 1046 11.9 0.014 0.014 5.080 5.413
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.562 5.252
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.436 5.164
mp_alltoall_d11v 2415 14.1 4.292 4.724 4.292 4.724
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.543 4.670
mp_allgather_i34 2507 14.6 1.391 4.598 1.391 4.598
potential_pw2rs 128 12.3 0.020 0.022 4.555 4.573
mp_sum_l 7870 13.0 3.174 4.521 3.174 4.521
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.054 4.091
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.334 4.041
mp_alltoall_i22 716 14.1 1.949 3.799 1.949 3.799
qs_energies_init_hamiltonians 11 5.9 0.013 0.026 3.747 3.748
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.996000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=885.363636, yerr=9.383474
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 4.353791E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 5977344 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.141502E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770320E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379475120
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4085 57194.
MP_Allreduce 11251 1067.
MP_Sync 170
MP_Alltoall 1712 12503107.
MP_ISendRecv 11776 75008.
MP_Wait 28330
MP_comm_split 83
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 0.031 0.073 187.754 187.756
qs_mol_dyn_low 1 2.0 0.003 0.004 187.320 187.333
qs_forces 11 3.9 0.010 0.060 187.169 187.208
qs_energies 11 4.9 0.003 0.006 180.088 180.100
scf_env_do_scf 11 5.9 0.001 0.001 163.509 163.523
velocity_verlet 10 3.0 0.002 0.003 124.340 124.343
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 116.460 116.462
qs_scf_new_mos 117 7.6 0.001 0.001 81.005 81.339
qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.004 81.338
dbcsr_multiply_generic 2507 12.6 0.192 0.197 79.315 80.011
ot_scf_mini 117 9.6 0.004 0.005 76.500 76.792
multiply_cannon 2507 13.6 0.560 0.584 54.653 57.586
multiply_cannon_loop 2507 14.6 1.180 1.222 50.921 52.679
init_scf_loop 11 6.9 0.001 0.004 46.926 46.930
prepare_preconditioner 11 7.9 0.000 0.000 42.688 42.718
make_preconditioner 11 8.9 0.001 0.003 42.688 42.718
ot_mini 117 10.6 0.001 0.002 42.393 42.688
make_full_inverse_cholesky 11 9.9 0.000 0.000 36.117 41.329
multiply_cannon_multrec 30084 15.6 14.071 19.166 25.967 30.559
rebuild_ks_matrix 128 8.3 0.001 0.001 28.997 29.282
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 28.996 29.281
mp_waitall_1 153770 16.5 17.590 27.740 17.590 27.740
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.184 26.440
qs_ot_get_derivative 117 11.6 0.001 0.002 22.638 22.940
make_m2s 5014 13.6 0.095 0.099 20.303 21.382
make_images 5014 14.6 1.966 2.262 20.003 21.082
qs_ot_get_p 128 10.4 0.002 0.012 20.434 20.737
ot_diis_step 117 11.6 0.024 0.070 19.626 19.628
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.120 19.619
apply_single 128 13.6 0.001 0.001 19.119 19.618
cp_fm_upper_to_full 105 14.7 11.311 16.772 11.311 16.772
qs_ot_p2m_diag 83 11.4 0.342 0.390 16.235 16.287
cp_fm_cholesky_invert 11 10.9 16.153 16.162 16.153 16.162
cp_dbcsr_syevd 83 12.4 0.005 0.005 14.951 14.952
multiply_cannon_metrocomm3 30084 15.6 0.047 0.049 6.512 14.878
sum_up_and_integrate 128 10.3 0.141 0.155 14.083 14.109
integrate_v_rspace 128 11.3 0.004 0.005 13.942 13.971
dbcsr_complete_redistribute 395 12.7 1.516 1.621 9.210 13.170
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.086 13.121
calculate_rho_elec 128 8.7 0.175 0.190 13.085 13.120
make_images_data 5014 15.6 0.064 0.068 10.945 12.856
multiply_cannon_sync_h2d 30084 15.6 11.764 12.420 11.764 12.420
dbcsr_mm_accdrv_process 62264 16.2 7.385 8.263 11.474 11.980
cp_fm_diag_elpa 83 13.4 0.000 0.001 11.828 11.830
copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.817 11.762
cp_fm_redistribute_end 83 14.4 2.034 11.747 2.051 11.752
hybrid_alltoall_any 5200 16.5 0.527 2.210 9.845 11.751
cp_fm_diag_elpa_base 83 14.4 9.084 11.136 9.668 11.616
init_scf_run 11 5.9 0.000 0.001 10.655 10.656
scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.655 10.656
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.548 10.325
mp_alltoall_i22 716 14.1 5.775 9.619 5.775 9.619
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.349 9.566
pw_transfer 1547 11.6 0.084 0.099 7.872 7.950
grid_integrate_task_list 128 12.3 7.541 7.925 7.541 7.925
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.647 7.732
cp_fm_cholesky_decompose 22 10.9 7.540 7.672 7.540 7.672
wfi_extrapolate 11 7.9 0.001 0.001 7.587 7.587
multiply_cannon_metrocomm4 25070 15.6 0.075 0.084 2.780 6.983
fft_wrap_pw1pw2_140 523 13.2 0.482 0.493 6.759 6.863
mp_irecv_dv 76098 16.2 2.635 6.720 2.635 6.720
density_rs2pw 128 9.7 0.006 0.006 6.237 6.571
calculate_dm_sparse 128 9.5 0.001 0.001 6.167 6.244
fft3d_ps 1291 14.7 2.793 2.865 5.876 5.951
grid_collocate_task_list 128 9.7 5.211 5.570 5.211 5.570
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.453 5.530
mp_alltoall_d11v 2415 14.1 4.782 5.315 4.782 5.315
rs_pw_transfer 1046 11.9 0.013 0.014 4.615 4.971
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.447 4.449
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.359 4.429
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.377 4.417
potential_pw2rs 128 12.3 0.023 0.023 4.296 4.314
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.232 4.303
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.756000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1075.727273, yerr=20.298190
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.232994E+12 0.0% 0.0% 100.0%
flops max/rank 5.910120E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806382528 0.0% 0.0% 100.0%
number of processed stacks 1976928 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.9
marketing flops 145.650931E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 1.495142E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 242784
MPI messages size (bytes):
total size 1.341806E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.526746E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 115008 60297314304
4194304 < size <= 16777216 105840 554906419200
16777216 < size 20352 726592214928
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 9010 51.
MP_Alltoall 9724 794507.
MP_ISend 40420 2100460.
MP_IRecv 40420 2099564.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 57630.
MP_Allreduce 11104 1171.
MP_Sync 88
MP_Alltoall 1724 18848081.
MP_ISendRecv 7740 122880.
MP_Wait 20114
MP_ISend 10760 423501.
MP_IRecv 10760 423501.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.040 172.406 172.406
qs_mol_dyn_low 1 2.0 0.003 0.003 171.943 171.955
qs_forces 11 3.9 0.003 0.003 171.692 171.696
qs_energies 11 4.9 0.002 0.002 164.394 164.404
scf_env_do_scf 11 5.9 0.001 0.001 147.158 147.174
velocity_verlet 10 3.0 0.008 0.011 113.407 113.420
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 111.438 111.439
dbcsr_multiply_generic 2529 12.6 0.183 0.188 75.478 76.050
qs_scf_new_mos 118 7.6 0.001 0.001 75.715 75.819
qs_scf_loop_do_ot 118 8.6 0.001 0.001 75.714 75.818
ot_scf_mini 118 9.6 0.004 0.004 71.261 71.357
multiply_cannon 2529 13.6 0.592 0.624 55.534 59.923
multiply_cannon_loop 2529 14.6 0.453 0.465 50.636 51.683
ot_mini 118 10.6 0.001 0.001 40.245 40.345
init_scf_loop 11 6.9 0.000 0.000 35.567 35.568
mp_waitall_1 130746 16.6 26.622 34.228 26.622 34.228
prepare_preconditioner 11 7.9 0.000 0.000 31.714 31.743
make_preconditioner 11 8.9 0.000 0.000 31.713 31.743
make_full_inverse_cholesky 11 9.9 0.000 0.000 29.589 29.845
rebuild_ks_matrix 129 8.3 0.001 0.001 28.676 28.760
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 28.675 28.760
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.184 26.257
multiply_cannon_multrec 10116 15.6 10.486 16.207 18.093 22.149
ot_diis_step 118 11.6 0.020 0.021 20.177 20.178
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.721 20.086
apply_single 129 13.6 0.001 0.001 19.721 20.086
qs_ot_get_derivative 118 11.6 0.002 0.002 19.994 20.084
multiply_cannon_metrocomm3 10116 15.6 0.022 0.024 12.868 19.968
make_m2s 5058 13.6 0.067 0.071 16.295 18.740
make_images 5058 14.6 2.340 2.936 15.986 18.428
cp_fm_cholesky_invert 11 10.9 18.207 18.214 18.207 18.214
qs_ot_get_p 129 10.4 0.001 0.001 17.827 17.978
sum_up_and_integrate 129 10.3 0.182 0.193 14.071 14.118
qs_ot_p2m_diag 84 11.4 0.501 0.507 14.062 14.079
integrate_v_rspace 129 11.3 0.004 0.004 13.889 13.947
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.146 13.183
calculate_rho_elec 129 8.7 0.260 0.271 13.146 13.182
cp_dbcsr_syevd 84 12.4 0.005 0.005 12.921 12.922
make_images_data 5058 15.6 0.053 0.060 9.897 12.728
hybrid_alltoall_any 5245 16.5 0.785 3.577 9.721 12.296
multiply_cannon_sync_h2d 10116 15.6 11.628 12.229 11.628 12.229
init_scf_run 11 5.9 0.000 0.001 10.461 10.461
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.461 10.461
cp_fm_diag_elpa 84 13.4 0.000 0.000 9.871 9.879
cp_fm_diag_elpa_base 84 14.4 9.622 9.700 9.857 9.865
grid_integrate_task_list 129 12.3 7.819 8.260 7.819 8.260
qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.020 8.089
cp_fm_cholesky_decompose 22 10.9 7.875 7.990 7.875 7.990
dbcsr_mm_accdrv_process 20934 16.1 2.788 3.639 7.236 7.962
pw_transfer 1559 11.6 0.083 0.091 7.739 7.764
fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.517 7.542
mp_allgather_i34 2529 14.6 3.089 7.385 3.089 7.385
multiply_cannon_metrocomm1 10116 15.6 0.029 0.030 4.357 7.363
wfi_extrapolate 11 7.9 0.001 0.001 7.350 7.351
fft_wrap_pw1pw2_140 527 13.2 0.506 0.527 6.628 6.654
calculate_dm_sparse 129 9.5 0.001 0.001 6.215 6.291
density_rs2pw 129 9.7 0.005 0.006 5.922 6.107
grid_collocate_task_list 129 9.7 5.530 5.797 5.530 5.797
fft3d_ps 1301 14.7 2.748 2.808 5.664 5.702
multiply_cannon_metrocomm4 7587 15.6 0.024 0.027 1.896 5.537
mp_alltoall_d11v 2429 14.1 4.744 5.531 4.744 5.531
dbcsr_complete_redistribute 397 12.7 2.120 2.230 5.216 5.497
mp_irecv_dv 29102 15.9 1.859 5.454 1.859 5.454
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.349 5.383
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.226 5.228
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.271 4.307
rs_pw_transfer 1054 12.0 0.013 0.013 4.070 4.263
potential_pw2rs 129 12.3 0.027 0.028 4.056 4.072
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.560 3.840
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.779 3.823
copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.401 3.733
copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.546 3.623
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.451 3.479
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.406000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1399.818182, yerr=46.853385
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_performance_tests/20/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 11.606412E+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 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 3.035910E+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 11.342272E+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 716108490000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3995 59242.
MP_Allreduce 10985 1515.
MP_Sync 86
MP_Alltoall 1700 36954339.
MP_ISendRecv 3556 218624.
MP_Wait 11506
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 0.022 0.050 286.420 286.420
qs_mol_dyn_low 1 2.0 0.003 0.003 285.902 285.912
qs_forces 11 3.9 0.003 0.006 285.803 285.813
qs_energies 11 4.9 0.002 0.002 277.242 277.256
scf_env_do_scf 11 5.9 0.001 0.001 255.347 255.365
velocity_verlet 10 3.0 0.002 0.002 207.291 207.298
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 130.409 130.411
init_scf_loop 11 6.9 0.000 0.000 124.682 124.684
prepare_preconditioner 11 7.9 0.000 0.000 119.987 120.015
make_preconditioner 11 8.9 0.000 0.000 119.987 120.015
make_full_inverse_cholesky 11 9.9 0.000 0.000 95.682 117.109
qs_scf_new_mos 116 7.6 0.001 0.001 89.288 89.386
qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.287 89.385
ot_scf_mini 116 9.6 0.004 0.004 84.561 84.606
dbcsr_multiply_generic 2485 12.5 0.212 0.218 82.566 83.211
cp_fm_upper_to_full 104 14.8 53.258 76.499 53.258 76.499
multiply_cannon 2485 13.5 0.698 0.744 58.166 59.154
multiply_cannon_loop 2485 14.5 0.469 0.477 54.396 55.836
ot_mini 116 10.6 0.001 0.001 43.993 44.032
dbcsr_complete_redistribute 393 12.7 4.002 4.050 29.932 43.461
copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.570 40.070
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.259 37.664
mp_alltoall_i22 712 14.1 22.072 35.459 22.072 35.459
cp_fm_cholesky_invert 11 10.9 33.297 33.303 33.297 33.303
rebuild_ks_matrix 127 8.3 0.001 0.001 32.966 33.020
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 32.965 33.019
mp_waitall_1 104546 16.7 28.268 31.993 28.268 31.993
qs_ks_update_qs_env 127 7.6 0.001 0.001 30.735 30.794
qs_ot_get_p 127 10.4 0.001 0.001 25.243 25.302
qs_ot_get_derivative 116 11.6 0.002 0.002 23.760 23.807
qs_ot_p2m_diag 82 11.4 0.867 0.872 21.321 21.351
make_m2s 4970 13.5 0.076 0.078 19.870 20.944
make_images 4970 14.5 3.717 3.888 19.395 20.472
ot_diis_step 116 11.6 0.022 0.022 20.200 20.201
multiply_cannon_metrocomm3 9940 15.5 0.023 0.023 18.580 19.998
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.494 19.688
apply_single 127 13.6 0.001 0.001 19.494 19.687
cp_dbcsr_syevd 82 12.4 0.005 0.006 19.626 19.627
multiply_cannon_multrec 9940 15.5 10.348 12.072 17.686 17.779
cp_fm_diag_elpa 82 13.4 0.000 0.000 16.498 16.499
cp_fm_diag_elpa_base 82 14.4 12.189 13.791 16.494 16.495
multiply_cannon_sync_h2d 9940 15.5 15.528 15.566 15.528 15.566
sum_up_and_integrate 127 10.3 0.318 0.321 15.414 15.504
integrate_v_rspace 127 11.3 0.004 0.004 15.095 15.185
qs_rho_update_rho_low 127 7.7 0.001 0.001 14.709 14.995
calculate_rho_elec 127 8.7 0.479 0.479 14.709 14.994
hybrid_alltoall_any 5155 16.4 1.290 2.994 10.914 12.759
make_images_data 4970 15.5 0.059 0.064 10.783 12.626
init_scf_run 11 5.9 0.000 0.001 11.982 11.982
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.982 11.982
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.205 9.245
dbcsr_mm_accdrv_process 20590 16.0 3.783 5.703 7.104 8.933
cp_fm_cholesky_decompose 22 10.9 8.797 8.831 8.797 8.831
grid_integrate_task_list 127 12.3 8.478 8.658 8.478 8.658
wfi_extrapolate 11 7.9 0.001 0.001 8.562 8.562
pw_transfer 1535 11.6 0.089 0.090 8.130 8.138
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.953 7.961
fft_wrap_pw1pw2 1281 12.7 0.011 0.011 7.899 7.906
fft_wrap_pw1pw2_140 519 13.2 0.536 0.539 7.023 7.038
calculate_dm_sparse 127 9.5 0.001 0.001 6.869 6.970
mp_alltoall_d11v 2401 14.1 6.810 6.960 6.810 6.960
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.248 6.326
grid_collocate_task_list 127 9.7 6.284 6.318 6.284 6.318
copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.013 6.059
fft3d_ps 1281 14.7 2.739 2.747 5.955 5.970
density_rs2pw 127 9.7 0.005 0.005 5.837 5.871
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.420000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2661.181818, yerr=186.977791
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 1.261548E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 458208
MPI messages size (bytes):
total size 3.456111E+12
min size 0.000000E+00
max size 18.735064E+06
average size 7.542668E+06
MPI breakdown and total messages size (bytes):
size <= 128 112896 0
128 < size <= 8192 0 0
8192 < size <= 32768 224 5687808
32768 < size <= 131072 10528 813356544
131072 < size <= 4194304 36422 76284728544
4194304 < size <= 16777216 294266 3312457683808
16777216 < size 3872 66548597808
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 255669.
MP_Allreduce 3059 6274.
MP_Sync 4
MP_Alltoall 54
MP_ISendRecv 570 19200.
MP_Wait 1302
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 0.021 0.050 84.922 84.931
qs_energies 1 2.0 0.000 0.000 84.522 84.529
ls_scf 1 3.0 0.000 0.000 83.628 83.635
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.854 73.047
multiply_cannon 111 7.7 0.017 0.021 55.963 57.360
multiply_cannon_loop 111 8.7 0.210 0.226 52.516 54.157
ls_scf_main 1 4.0 0.000 0.000 52.413 52.414
density_matrix_trs4 2 5.0 0.002 0.003 46.915 46.992
ls_scf_init_scf 1 4.0 0.000 0.001 28.129 28.130
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.082 27.133
mp_waitall_1 11316 10.9 22.832 25.637 22.832 25.637
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.985 25.008
multiply_cannon_multrec 2664 9.7 8.152 9.058 15.451 17.295
multiply_cannon_sync_h2d 2664 9.7 13.552 15.297 13.552 15.297
make_m2s 222 7.7 0.008 0.010 13.181 13.658
make_images 222 8.7 0.099 0.109 13.159 13.638
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.962 12.717
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.389 9.512
make_images_data 222 9.7 0.004 0.005 7.809 8.436
hybrid_alltoall_any 227 10.6 0.215 1.831 6.608 8.024
dbcsr_mm_accdrv_process 4760 10.4 0.507 0.602 6.916 7.893
dbcsr_mm_accdrv_process_sort 4760 11.4 6.209 7.102 6.209 7.102
calculate_norms 4752 9.8 5.510 6.290 5.510 6.290
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.114 5.274
mp_sum_l 807 5.4 3.170 4.605 3.170 4.605
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.385 3.492
make_images_sizes 222 9.7 0.000 0.000 0.789 3.360
mp_alltoall_i44 222 10.7 0.789 3.360 0.789 3.360
multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.073 3.358
mp_irecv_dv 6231 10.9 2.055 3.340 2.055 3.340
arnoldi_extremal 4 6.8 0.000 0.000 3.206 3.231
arnoldi_normal_ev 4 7.8 0.001 0.002 3.206 3.231
build_subspace 16 8.4 0.009 0.012 3.104 3.106
ls_scf_post 1 4.0 0.000 0.000 3.085 3.092
ls_scf_store_result 1 5.0 0.000 0.000 2.894 2.944
dbcsr_special_finalize 555 9.7 0.005 0.005 2.228 2.699
dbcsr_merge_single_wm 555 10.7 0.453 0.568 2.221 2.691
make_images_pack 222 9.7 2.209 2.635 2.210 2.637
dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.311 2.553
dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.460 2.066 2.462
dbcsr_sort_data 658 11.4 2.026 2.424 2.026 2.424
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.198 2.294
buffer_matrices_ensure_size 222 8.7 1.745 2.089 1.745 2.089
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.719 1.721
rebuild_ks_matrix 3 7.3 0.000 0.000 1.710 1.711
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.710 1.711
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.931000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 2.082890E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 106560
MPI messages size (bytes):
total size 2.699093E+12
min size 0.000000E+00
max size 72.286792E+06
average size 25.329324E+06
MPI breakdown and total messages size (bytes):
size <= 128 23040 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 3264 325830144
131072 < size <= 4194304 5280 3328561104
4194304 < size <= 16777216 12709 156766962056
16777216 < size 62267 2538670978840
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266696.
MP_Allreduce 3058 10339.
MP_Sync 4
MP_Alltoall 47 15335933.
MP_ISendRecv 282 57600.
MP_Wait 828
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 0.024 0.044 90.152 90.154
qs_energies 1 2.0 0.000 0.000 89.720 89.724
ls_scf 1 3.0 0.000 0.000 88.416 88.420
dbcsr_multiply_generic 111 6.7 0.015 0.016 74.729 75.085
multiply_cannon 111 7.7 0.028 0.040 52.928 56.429
ls_scf_main 1 4.0 0.000 0.000 54.431 54.436
multiply_cannon_loop 111 8.7 0.116 0.124 49.664 52.540
density_matrix_trs4 2 5.0 0.002 0.003 48.875 49.048
mp_waitall_1 9246 10.9 20.763 30.695 20.763 30.695
ls_scf_init_scf 1 4.0 0.000 0.001 30.493 30.494
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.363 29.461
multiply_cannon_multrec 1332 9.7 13.105 16.905 22.322 27.300
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.969 26.979
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.479 21.472
make_m2s 222 7.7 0.006 0.007 15.263 16.009
make_images 222 8.7 1.567 1.915 15.233 15.980
dbcsr_mm_accdrv_process 4041 10.4 0.267 0.445 8.817 10.340
dbcsr_mm_accdrv_process_sort 4041 11.4 8.411 9.912 8.411 9.912
make_images_data 222 9.7 0.004 0.004 8.705 9.731
hybrid_alltoall_any 227 10.6 0.523 2.452 8.102 9.117
mp_sum_l 807 5.4 5.241 8.534 5.241 8.534
multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.232 7.750
mp_irecv_dv 3311 11.0 3.212 7.700 3.212 7.700
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.027 6.899
calculate_norms 2376 9.8 6.019 6.841 6.019 6.841
multiply_cannon_sync_h2d 1332 9.7 4.841 6.091 4.841 6.091
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.981 5.155
arnoldi_extremal 4 6.8 0.000 0.000 4.643 4.669
arnoldi_normal_ev 4 7.8 0.001 0.004 4.643 4.669
build_subspace 16 8.4 0.014 0.021 4.386 4.389
ls_scf_post 1 4.0 0.000 0.000 3.493 3.497
dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.117 3.361
ls_scf_store_result 1 5.0 0.000 0.000 3.247 3.318
dbcsr_matrix_vector_mult_local 304 10.0 2.731 3.220 2.733 3.222
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.207 2.850
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.490 2.575
mp_allgather_i34 111 8.7 0.974 2.450 0.974 2.450
make_images_pack 222 9.7 2.027 2.382 2.029 2.384
dbcsr_sort_data 436 11.2 1.834 2.105 1.834 2.105
dbcsr_data_new 4174 10.1 1.614 1.846 1.614 1.846
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.807 1.809
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.154000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1791.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 2.753712E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 46176
MPI messages size (bytes):
total size 1.924064E+12
min size 0.000000E+00
max size 108.059888E+06
average size 41.668048E+06
MPI breakdown and total messages size (bytes):
size <= 128 9984 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 3328 1170063360
4194304 < size <= 16777216 1870 19378539600
16777216 < size 30994 1903514987232
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265470.
MP_Allreduce 3058 11181.
MP_Sync 4
MP_Alltoall 47 23526250.
MP_ISendRecv 186 57600.
MP_Wait 732
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 0.040 0.088 94.250 94.251
qs_energies 1 2.0 0.000 0.000 93.599 93.633
ls_scf 1 3.0 0.001 0.009 92.167 92.201
dbcsr_multiply_generic 111 6.7 0.016 0.020 76.964 77.257
ls_scf_main 1 4.0 0.000 0.000 57.783 57.790
multiply_cannon 111 7.7 0.040 0.144 53.047 56.540
multiply_cannon_loop 111 8.7 0.100 0.106 49.538 53.611
density_matrix_trs4 2 5.0 0.002 0.003 51.917 52.104
mp_waitall_1 7374 11.0 24.128 34.296 24.128 34.296
ls_scf_init_scf 1 4.0 0.000 0.002 30.777 30.779
ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.536 29.591
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.155 27.171
multiply_cannon_multrec 888 9.7 12.622 15.381 21.124 24.464
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.181 23.849
make_m2s 222 7.7 0.006 0.007 17.057 18.299
make_images 222 8.7 1.967 2.284 17.019 18.261
hybrid_alltoall_any 227 10.6 0.620 2.852 9.397 10.804
make_images_data 222 9.7 0.004 0.004 9.738 10.691
mp_sum_l 807 5.4 5.311 9.354 5.311 9.354
dbcsr_mm_accdrv_process 3754 10.4 0.262 0.432 8.039 9.275
dbcsr_mm_accdrv_process_sort 3754 11.4 7.664 8.843 7.664 8.843
multiply_cannon_sync_h2d 888 9.7 6.046 7.544 6.046 7.544
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.073 7.399
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.477 7.202
mp_irecv_dv 2335 11.1 2.461 7.146 2.461 7.146
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.830 6.857
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.959 5.166
arnoldi_extremal 4 6.8 0.000 0.000 5.051 5.076
arnoldi_normal_ev 4 7.8 0.001 0.005 5.051 5.076
build_subspace 16 8.4 0.014 0.020 4.742 4.750
calculate_norms 1584 9.8 4.269 4.604 4.269 4.604
mp_allgather_i34 111 8.7 1.349 3.793 1.349 3.793
dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.400 3.735
ls_scf_post 1 4.0 0.002 0.012 3.606 3.641
dbcsr_matrix_vector_mult_local 304 10.0 3.002 3.581 3.004 3.583
ls_scf_store_result 1 5.0 0.000 0.000 3.334 3.429
ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.721 2.813
make_images_sizes 222 9.7 0.000 0.000 1.000 2.208
mp_alltoall_i44 222 10.7 1.000 2.207 1.000 2.207
dbcsr_sort_data 325 11.1 1.876 2.126 1.876 2.126
make_images_pack 222 9.7 1.810 2.113 1.813 2.116
dbcsr_data_release 9322 10.9 1.309 2.046 1.309 2.046
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.935 1.937
rebuild_ks_matrix 3 7.3 0.000 0.000 1.917 1.919
qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.011 1.917 1.919
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.251000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2190.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 3.320594E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 50616
MPI messages size (bytes):
total size 1.536549E+12
min size 0.000000E+00
max size 72.286792E+06
average size 30.356986E+06
MPI breakdown and total messages size (bytes):
size <= 128 10368 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 1056 104411904
131072 < size <= 4194304 3168 831638784
4194304 < size <= 16777216 3103 33613273640
16777216 < size 32921 1501999894888
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266696.
MP_Allreduce 3058 13371.
MP_Sync 4
MP_Alltoall 47 30278988.
MP_ISendRecv 138 86400.
MP_Wait 600
MP_ISend 378 823502.
MP_IRecv 378 823753.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.031 0.048 97.114 97.116
qs_energies 1 2.0 0.000 0.000 96.498 96.504
ls_scf 1 3.0 0.000 0.000 94.860 94.865
dbcsr_multiply_generic 111 6.7 0.016 0.017 78.846 79.142
ls_scf_main 1 4.0 0.000 0.000 59.021 59.022
multiply_cannon 111 7.7 0.057 0.129 51.774 56.385
density_matrix_trs4 2 5.0 0.002 0.003 53.052 53.191
multiply_cannon_loop 111 8.7 0.115 0.125 46.735 49.937
ls_scf_init_scf 1 4.0 0.000 0.001 32.587 32.589
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.438 31.520
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.966 28.978
mp_waitall_1 6438 11.0 23.109 28.931 23.109 28.931
multiply_cannon_multrec 1332 9.7 14.135 17.222 21.970 24.763
make_m2s 222 7.7 0.007 0.008 21.136 22.533
make_images 222 8.7 3.130 3.590 21.086 22.485
multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.456 17.535
make_images_data 222 9.7 0.004 0.004 11.869 13.415
hybrid_alltoall_any 227 10.6 0.797 3.794 11.226 12.986
dbcsr_mm_accdrv_process 3641 10.4 0.229 0.409 7.470 8.981
dbcsr_mm_accdrv_process_sort 3641 11.4 7.096 8.565 7.096 8.565
mp_sum_l 807 5.4 4.356 8.433 4.356 8.433
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.383 6.713
multiply_cannon_sync_h2d 1332 9.7 5.524 6.324 5.524 6.324
multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.061 6.004
mp_irecv_dv 3229 10.9 2.038 5.926 2.038 5.926
arnoldi_extremal 4 6.8 0.000 0.000 5.193 5.218
arnoldi_normal_ev 4 7.8 0.001 0.005 5.193 5.218
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.611 5.047
build_subspace 16 8.4 0.014 0.021 4.844 4.849
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.514 4.656
calculate_norms 2376 9.8 4.180 4.537 4.180 4.537
mp_allgather_i34 111 8.7 2.164 4.475 2.164 4.475
dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.553 3.844
dbcsr_matrix_vector_mult_local 304 10.0 3.161 3.665 3.163 3.667
dbcsr_sort_data 658 11.4 3.083 3.363 3.083 3.363
ls_scf_post 1 4.0 0.000 0.000 3.252 3.259
dbcsr_special_finalize 555 9.7 0.006 0.008 2.826 3.144
dbcsr_merge_single_wm 555 10.7 0.537 0.655 2.818 3.136
ls_scf_store_result 1 5.0 0.000 0.000 2.968 3.057
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.884 2.938
dbcsr_data_release 10477 10.7 1.573 2.423 1.573 2.423
dbcsr_finalize 304 7.8 0.049 0.061 1.798 1.980
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.116000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2724.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 4.623303E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 10656
MPI messages size (bytes):
total size 1.149035E+12
min size 0.000000E+00
max size 203.538048E+06
average size 107.829832E+06
MPI breakdown and total messages size (bytes):
size <= 128 2304 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 768 702038016
4194304 < size <= 16777216 0 0
16777216 < size 7584 1148332810224
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 2 12.
MP_Allreduce 705 128.
MP_Alltoall 310 12920694.
MP_ISend 1776 40180424.
MP_IRecv 1776 40465030.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265558.
MP_Allreduce 3049 15663.
MP_Sync 4
MP_Alltoall 47 46208988.
MP_ISendRecv 90 115200.
MP_Wait 573
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 0.038 0.056 99.127 99.129
qs_energies 1 2.0 0.000 0.000 98.336 98.344
ls_scf 1 3.0 0.000 0.000 96.425 96.432
dbcsr_multiply_generic 111 6.7 0.017 0.019 78.339 78.581
ls_scf_main 1 4.0 0.000 0.000 62.177 62.178
multiply_cannon 111 7.7 0.077 0.139 55.520 60.088
density_matrix_trs4 2 5.0 0.002 0.002 55.225 55.297
multiply_cannon_loop 111 8.7 0.069 0.077 51.105 53.684
mp_waitall_1 5481 11.0 27.033 32.457 27.033 32.457
ls_scf_init_scf 1 4.0 0.000 0.001 30.642 30.644
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.483 29.517
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.316 27.326
multiply_cannon_multrec 444 9.7 14.094 16.736 21.126 23.760
make_m2s 222 7.7 0.004 0.005 17.809 20.220
make_images 222 8.7 3.711 4.395 17.748 20.160
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.669 16.623
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.992 15.488
make_images_data 222 9.7 0.003 0.004 10.169 12.420
hybrid_alltoall_any 227 10.6 0.788 3.763 9.918 12.356
multiply_cannon_sync_h2d 444 9.7 6.571 8.130 6.571 8.130
dbcsr_mm_accdrv_process 3003 10.4 0.165 0.343 6.726 7.867
dbcsr_mm_accdrv_process_sort 3003 11.4 6.411 7.524 6.411 7.524
mp_allgather_i34 111 8.7 2.647 6.995 2.647 6.995
arnoldi_extremal 4 6.8 0.000 0.000 5.753 5.762
arnoldi_normal_ev 4 7.8 0.001 0.004 5.753 5.762
build_subspace 16 8.4 0.015 0.020 5.361 5.372
mp_sum_l 807 5.4 3.061 4.864 3.061 4.864
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.578 4.750
dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.122 4.320
dbcsr_matrix_vector_mult_local 304 10.0 3.653 4.125 3.655 4.127
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.585 3.808
mp_irecv_dv 1241 11.2 1.563 3.757 1.563 3.757
calculate_norms 792 9.8 3.533 3.695 3.533 3.695
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.125 3.659
ls_scf_post 1 4.0 0.000 0.000 3.606 3.613
make_images_sizes 222 9.7 0.000 0.000 1.011 3.546
mp_alltoall_i44 222 10.7 1.011 3.546 1.011 3.546
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.360 3.456
ls_scf_store_result 1 5.0 0.000 0.000 3.389 3.429
dbcsr_finalize 304 7.8 0.062 0.078 2.192 2.253
dbcsr_merge_all 275 8.9 0.473 0.520 2.041 2.086
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.129000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3585.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cb0f57ca944f9b314758deba717f9b13e7d43235_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 8.767099E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 4440
MPI messages size (bytes):
total size 770.525954E+09
min size 0.000000E+00
max size 399.069120E+06
average size 173.541888E+06
MPI breakdown and total messages size (bytes):
size <= 128 640 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 640 468025344
4194304 < size <= 16777216 0 0
16777216 < size 3160 770057961712
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 284111.
MP_Allreduce 3043 21950.
MP_Sync 4
MP_Alltoall 47 88727262.
MP_ISendRecv 84 732600.
MP_Wait 309
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 0.078 0.104 107.358 107.362
qs_energies 1 2.0 0.000 0.000 105.956 105.970
ls_scf 1 3.0 0.000 0.000 103.061 103.075
dbcsr_multiply_generic 111 6.7 0.023 0.028 77.426 77.529
ls_scf_main 1 4.0 0.000 0.000 65.580 65.581
density_matrix_trs4 2 5.0 0.002 0.003 56.731 56.784
multiply_cannon 111 7.7 0.136 0.202 49.903 51.580
multiply_cannon_loop 111 8.7 0.067 0.070 46.451 47.530
ls_scf_init_scf 1 4.0 0.001 0.001 33.830 33.831
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.503 32.511
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.656 29.665
mp_waitall_1 4569 11.1 22.131 25.915 22.131 25.915
make_m2s 222 7.7 0.005 0.005 23.717 24.674
make_images 222 8.7 4.588 4.956 23.611 24.565
multiply_cannon_multrec 444 9.7 17.848 18.696 22.431 23.073
hybrid_alltoall_any 227 10.6 1.663 3.635 12.771 15.435
make_images_data 222 9.7 0.003 0.004 12.970 15.322
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.565 10.995
multiply_cannon_sync_h2d 444 9.7 8.848 8.892 8.848 8.892
arnoldi_extremal 4 6.8 0.000 0.000 7.242 7.260
arnoldi_normal_ev 4 7.8 0.002 0.008 7.242 7.260
build_subspace 16 8.4 0.026 0.036 6.672 6.679
dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.340 5.486
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.062 5.309
dbcsr_matrix_vector_mult_local 304 10.0 4.933 5.220 4.935 5.222
ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.800 4.890
dbcsr_mm_accdrv_process 1814 10.4 0.231 0.316 4.418 4.542
dbcsr_mm_accdrv_process_sort 1814 11.4 4.118 4.253 4.118 4.253
ls_scf_post 1 4.0 0.000 0.000 3.650 3.664
make_images_sizes 222 9.7 0.000 0.000 1.422 3.459
mp_alltoall_i44 222 10.7 1.422 3.459 1.422 3.459
ls_scf_store_result 1 5.0 0.000 0.000 3.404 3.413
mp_allgather_i34 111 8.7 1.076 3.407 1.076 3.407
calculate_norms 792 9.8 3.239 3.278 3.239 3.278
dbcsr_finalize 304 7.8 0.082 0.089 3.083 3.140
dbcsr_merge_all 275 8.9 0.891 0.917 2.869 2.920
dbcsr_complete_redistribute 5 7.6 1.433 1.475 2.763 2.906
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.865 2.865
dbcsr_data_release 12724 10.6 2.316 2.839 2.316 2.839
matrix_ls_to_qs 2 6.0 0.000 0.000 2.414 2.571
dbcsr_sort_data 325 11.1 2.442 2.494 2.442 2.494
dbcsr_new_transposed 4 7.5 0.242 0.250 2.293 2.305
mp_sum_l 807 5.4 1.479 2.282 1.479 2.282
dbcsr_frobenius_norm 74 6.6 2.056 2.136 2.199 2.240
dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.206
dbcsr_add_anytype 103 7.2 0.859 0.893 2.132 2.206
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.198 2.200
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.362000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6919.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: cb0f57ca944f9b314758deba717f9b13e7d43235
Summary: empty
Status: OK