=== This is the CP2K Performance-Test ===
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Current branch master is up to date.
GIT Revision: bbd14a5fe6b002419d127c8ec63e3062d934e058
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
# Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
# HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
# PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 04.10.2023
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_HDF5 := 1.14.2
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.9.0
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
ifneq ($(USE_HDF5),)
USE_HDF5 := $(strip $(USE_HDF5))
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_hl.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/01
job id: 50205159
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/02
job id: 50205160
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/03
job id: 50205161
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/04
job id: 50205162
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/05
job id: 50205163
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/06
job id: 50205164
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/07
job id: 50205165
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/08
job id: 50205166
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/09
job id: 50205167
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/10
job id: 50205168
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/11
job id: 50205169
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/12
job id: 50205170
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/13
job id: 50205171
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/14
job id: 50205172
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/15
job id: 50205173
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/16
job id: 50205174
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/17
job id: 50205175
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/18
job id: 50205178
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/19
job id: 50205180
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/20
job id: 50205182
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/21
job id: 50205183
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/22
job id: 50205184
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/23
job id: 50205185
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/24
job id: 50205186
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/25
job id: 50205187
--- 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/26
job id: 50205188
--- Point ---
name: 510
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/1r/12t)
--- Point ---
name: 511
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/1r/12t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: 512 H2O (4 NVE MD steps on 64 nodes)
input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
required files: []
output file: result.log
# nodes = 64
# ranks/node = 12
# threads/rank = 1
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/27
job id: 50205189
--- Point ---
name: 601
plot: h2o_512_md
regex: CP2K
label: (64n/12r/1t)
--- Point ---
name: 602
plot: h2o_512_md_mem
regex: Estimated peak process memory
label: (64n/12r/1t)
~~~~~~~ END TEST ~~~~~~~
=== END TESTS (description) ===
===== PLOTS (description) =====
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
=== END PLOTS (description) ===
============ RESULTS ============
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/01/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 15 177869.
MP_Allreduce 424 8.
MP_Sync 3
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.017 0.032 133.609 133.609
farming_run 1 2.0 133.085 133.123 133.579 133.580
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.488540E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1134128.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.026 114.643 114.643
qs_energies 1 2.0 0.000 0.000 114.438 114.441
mp2_main 1 3.0 0.000 0.000 112.290 112.293
mp2_gpw_main 1 4.0 0.027 0.033 111.274 111.277
mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.366 92.717
mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.003 54.705 55.055
mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.162 41.113 46.160
get_2c_integrals 1 6.0 0.008 0.009 36.947 37.490
integrate_v_rspace 273 8.0 0.440 0.457 24.680 29.603
pw_transfer 6555 10.6 0.374 0.388 26.896 27.654
fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.539 26.226
grid_integrate_task_list 273 9.0 20.571 25.981 20.571 25.981
fft_wrap_pw1pw2_100 2178 12.4 0.028 0.030 23.072 23.739
compute_2c_integrals 1 7.0 0.002 0.002 19.390 19.392
compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 18.615 19.108
mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.424 18.614 19.107
rpa_ri_compute_en 1 5.0 0.024 0.025 18.802 19.064
cp_fm_cholesky_decompose 12 8.2 17.515 18.064 17.515 18.064
cholesky_decomp 1 7.0 0.000 0.000 16.393 16.942
fft3d_s 5443 13.4 16.126 16.502 16.146 16.523
ao_to_mo_and_store_B_mult_1 272 7.0 10.766 15.312 10.766 15.312
calculate_wavefunction 272 8.0 5.403 5.565 12.342 12.986
rpa_num_int 1 6.0 0.000 0.001 10.678 10.688
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.658 10.672
calc_mat_Q 8 8.0 0.000 0.000 9.496 9.586
contract_S_to_Q 8 9.0 0.000 0.000 8.917 9.005
calc_potential_gpw 544 9.5 0.004 0.004 8.237 8.691
parallel_gemm_fm 14 9.1 0.000 0.000 8.502 8.606
parallel_gemm_fm_cosma 14 10.1 8.502 8.606 8.502 8.606
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.089 8.400
potential_pw2rs 545 10.0 0.106 0.108 7.509 8.269
create_integ_mat 1 6.0 0.014 0.028 7.676 7.686
collocate_single_gaussian 272 10.0 0.039 0.042 7.344 7.647
array2fm 1 7.0 0.000 0.000 6.699 7.105
pw_scatter_s 2720 13.7 4.363 4.581 4.363 4.581
pw_gather_s 2722 13.2 3.481 3.799 3.481 3.799
array2fm_buffer_send 1 8.0 2.919 3.157 2.919 3.157
pw_poisson_solve 545 10.5 1.118 1.181 2.184 2.332
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.276719, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2794.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/02/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 205321.
MP_Allreduce 424 9.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.037 421.203 421.310
farming_run 1 2.0 420.393 420.501 421.165 421.263
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788821 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.239974E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 61440
MPI messages size (bytes):
total size 6.073508E+09
min size 0.000000E+00
max size 642.960000E+03
average size 98.852664E+03
MPI breakdown and total messages size (bytes):
size <= 128 32004 0
128 < size <= 8192 1820 14909440
8192 < size <= 32768 0 0
32768 < size <= 131072 18640 1081442304
131072 < size <= 4194304 8976 4977156096
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 1003 44.
MP_Alltoall 1797 713538.
MP_ISend 3686 54943.
MP_IRecv 3622 54292.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 757 478553.
MP_Allreduce 2021 21391.
MP_Sync 37
MP_Alltoall 77 23252012.
MP_SendRecv 2876 2171486.
MP_ISendRecv 1034 172620.
MP_Wait 1346
MP_comm_split 7
MP_ISend 264 362227.
MP_IRecv 264 362718.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.033 216.777 216.832
qs_energies 1 2.0 0.000 0.000 216.529 216.607
scf_env_do_scf 1 3.0 0.000 0.000 114.408 114.437
qs_ks_update_qs_env 5 5.0 0.000 0.000 113.435 113.467
rebuild_ks_matrix 4 6.0 0.000 0.000 113.434 113.466
qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.060 113.434 113.466
hfx_ks_matrix 4 8.0 0.001 0.001 113.079 113.107
integrate_four_center 4 9.0 0.153 0.460 113.078 113.106
integrate_four_center_main 4 10.0 0.091 0.467 101.910 104.413
integrate_four_center_bin 268 11.0 101.818 104.371 101.818 104.371
mp2_main 1 3.0 0.002 0.013 101.817 101.866
mp2_gpw_main 1 4.0 0.047 0.071 100.883 100.935
init_scf_loop 1 4.0 0.000 0.000 96.060 96.084
mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 73.955 74.941
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.760 54.745
mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.160 41.472 46.427
integrate_v_rspace 95 8.0 0.397 0.567 27.958 32.768
pw_transfer 2240 10.6 0.144 0.167 29.549 29.975
fft_wrap_pw1pw2 1868 11.4 0.017 0.021 28.557 28.944
mp2_ri_gpw_compute_en 1 5.0 0.067 0.092 26.775 28.673
ao_to_mo_and_store_B_mult_1 91 7.0 10.615 28.597 10.615 28.597
grid_integrate_task_list 95 9.0 23.371 28.392 23.371 28.392
fft_wrap_pw1pw2_100 730 12.4 0.012 0.014 26.301 26.653
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.840 1.907 25.126 25.137
get_2c_integrals 1 6.0 0.000 0.000 20.097 20.130
compute_2c_integrals 1 7.0 0.002 0.003 19.074 19.078
fft3d_s 1823 13.4 18.490 18.944 18.503 18.957
compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.683 18.950
mp2_eri_2c_integrate_gpw 1 9.0 1.730 1.837 18.682 18.950
scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.347 18.351
calculate_wavefunction 91 8.0 2.011 2.043 9.617 9.813
mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.587 8.812 9.213
potential_pw2rs 186 10.0 0.033 0.034 8.452 9.057
mp2_ri_gpw_compute_en_comm 22 7.0 0.492 0.511 8.095 8.710
local_gemm 172 8.0 8.256 8.667 8.256 8.667
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.187 8.556
calc_potential_gpw 182 9.5 0.002 0.002 7.906 8.129
collocate_single_gaussian 91 10.0 0.016 0.021 7.775 8.007
mp_sendrecv_dm3 2068 8.0 6.146 6.748 6.146 6.748
integrate_four_center_load 4 10.0 0.000 0.000 6.744 6.747
hfx_load_balance 1 11.0 0.000 0.000 6.744 6.747
mp2_ri_gpw_compute_en_ener 172 7.0 6.335 6.421 6.335 6.421
mp_sync 37 10.5 3.153 6.018 3.153 6.018
pw_gather_s 912 13.2 4.493 5.081 4.493 5.081
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.934847, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1498.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 453.857280E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 9436608
MPI messages size (bytes):
total size 333.233553E+09
min size 0.000000E+00
max size 315.840000E+03
average size 35.312852E+03
MPI breakdown and total messages size (bytes):
size <= 128 4913240 0
128 < size <= 8192 1155432 9465298944
8192 < size <= 32768 1984512 54190407680
32768 < size <= 131072 551296 42776657920
131072 < size <= 4194304 832128 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3683 62379.
MP_Allreduce 10329 270.
MP_Sync 530
MP_Alltoall 2083
MP_SendRecv 22610 5520.
MP_ISendRecv 22610 5520.
MP_Wait 37876
MP_comm_split 50
MP_ISend 20771 42672.
MP_IRecv 20771 42672.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.026 63.967 63.968
qs_mol_dyn_low 1 2.0 0.003 0.003 63.746 63.755
qs_forces 11 3.9 0.003 0.003 63.524 63.525
qs_energies 11 4.9 0.002 0.002 61.783 61.801
scf_env_do_scf 11 5.9 0.001 0.001 55.134 55.134
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 52.182 52.183
qs_scf_new_mos 108 7.5 0.000 0.001 39.089 39.428
qs_scf_loop_do_ot 108 8.5 0.000 0.001 39.088 39.427
dbcsr_multiply_generic 2286 12.5 0.094 0.098 37.094 37.612
ot_scf_mini 108 9.5 0.002 0.002 37.224 37.445
velocity_verlet 10 3.0 0.001 0.002 31.557 31.559
multiply_cannon 2286 13.5 0.189 0.204 27.398 29.233
multiply_cannon_loop 2286 14.5 1.820 1.933 26.224 28.040
ot_mini 108 10.5 0.001 0.001 22.452 22.721
qs_ot_get_derivative 108 11.5 0.001 0.001 19.232 19.395
mp_waitall_1 245248 16.5 10.329 16.491 10.329 16.491
multiply_cannon_metrocomm3 54864 15.5 0.072 0.076 6.485 13.567
multiply_cannon_multrec 54864 15.5 3.569 5.568 7.602 10.953
qs_ot_get_p 119 10.4 0.001 0.002 9.791 10.090
rebuild_ks_matrix 119 8.3 0.000 0.000 9.641 9.814
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.013 9.641 9.813
qs_ks_update_qs_env 119 7.6 0.001 0.001 8.502 8.663
mp_sum_l 7287 12.8 6.423 8.297 6.423 8.297
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.459 6.907
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.605 6.713
qs_ot_p2m_diag 50 11.0 0.004 0.006 6.244 6.279
multiply_cannon_sync_h2d 54864 15.5 5.019 6.207 5.019 6.207
qs_rho_update_rho_low 119 7.7 0.000 0.001 5.985 6.148
calculate_rho_elec 119 8.7 0.011 0.016 5.985 6.147
sum_up_and_integrate 119 10.3 0.001 0.002 5.868 5.875
integrate_v_rspace 119 11.3 0.002 0.002 5.857 5.865
dbcsr_mm_accdrv_process 76910 16.1 1.843 2.893 3.948 5.648
cp_dbcsr_syevd 50 12.0 0.002 0.003 5.315 5.316
init_scf_run 11 5.9 0.000 0.001 5.209 5.209
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.209 5.209
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.849 4.851
cp_fm_redistribute_end 50 14.0 2.459 4.791 2.480 4.798
cp_fm_diag_elpa_base 50 14.0 2.301 4.631 2.311 4.652
density_rs2pw 119 9.7 0.004 0.004 3.691 3.788
multiply_cannon_metrocomm1 54864 15.5 0.055 0.060 2.176 3.618
pw_transfer 1439 11.6 0.051 0.055 3.169 3.299
calculate_dm_sparse 119 9.5 0.000 0.000 3.109 3.265
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.023 3.247
apply_single 119 13.6 0.000 0.000 3.022 3.247
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 3.094 3.228
potential_pw2rs 119 12.3 0.004 0.004 3.086 3.159
make_m2s 4572 13.5 0.054 0.056 2.959 3.073
make_images 4572 14.5 0.133 0.139 2.876 2.991
fft3d_ps 1201 14.6 0.377 0.490 2.814 2.950
init_scf_loop 11 6.9 0.000 0.000 2.914 2.915
ot_diis_step 108 11.5 0.006 0.006 2.877 2.878
acc_transpose_blocks 54864 15.5 0.223 0.247 2.211 2.741
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.663 2.736
jit_kernel_multiply 13 15.8 2.041 2.673 2.041 2.673
wfi_extrapolate 11 7.9 0.001 0.001 2.660 2.661
fft_wrap_pw1pw2_140 487 13.2 0.103 0.109 2.362 2.496
calculate_first_density_matrix 1 7.0 0.000 0.001 2.429 2.437
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.431 2.433
mp_alltoall_d11v 2130 13.8 2.224 2.393 2.224 2.393
transfer_rs2pw 487 10.6 0.005 0.006 2.135 2.235
mp_sum_d 4137 12.0 1.535 2.195 1.535 2.195
transfer_pw2rs 487 13.2 0.005 0.006 2.114 2.189
grid_integrate_task_list 119 12.3 2.001 2.120 2.001 2.120
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.969 2.021
mp_alltoall_z22v 1201 16.6 1.752 1.852 1.752 1.852
make_images_sizes 4572 15.5 0.004 0.005 1.451 1.805
mp_alltoall_i44 4572 16.5 1.446 1.801 1.446 1.801
prepare_preconditioner 11 7.9 0.000 0.000 1.563 1.603
make_preconditioner 11 8.9 0.000 0.000 1.563 1.603
mp_waitany 12084 13.8 1.416 1.596 1.416 1.596
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.463 1.511
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.463 1.483
grid_collocate_task_list 119 9.7 1.351 1.438 1.351 1.438
acc_transpose_blocks_sync 164592 16.5 1.196 1.432 1.196 1.432
dbcsr_dot_sd 1205 11.9 0.049 0.059 0.855 1.303
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=63.968000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.000000, yerr=1.414214
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 489.242624E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2194560
MPI messages size (bytes):
total size 310.646604E+09
min size 0.000000E+00
max size 1.145520E+06
average size 141.553031E+03
MPI breakdown and total messages size (bytes):
size <= 128 724648 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 281952 4619501568
32768 < size <= 131072 494448 39143342080
131072 < size <= 4194304 440000 264807943488
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62658.
MP_Allreduce 10306 303.
MP_Sync 54
MP_Alltoall 2060 956109.
MP_SendRecv 16779 37093.
MP_ISendRecv 16779 37093.
MP_Wait 23539
MP_comm_split 50
MP_ISend 5720 128509.
MP_IRecv 5720 128509.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.008 0.026 41.602 41.603
qs_mol_dyn_low 1 2.0 0.003 0.003 41.217 41.384
qs_forces 11 3.9 0.002 0.003 41.152 41.153
qs_energies 11 4.9 0.002 0.002 39.421 39.426
scf_env_do_scf 11 5.9 0.001 0.001 33.724 33.724
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 31.036 31.037
dbcsr_multiply_generic 2286 12.5 0.102 0.104 23.157 23.501
qs_scf_new_mos 108 7.5 0.001 0.001 21.673 21.908
qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.673 21.908
ot_scf_mini 108 9.5 0.002 0.003 20.726 20.894
velocity_verlet 10 3.0 0.001 0.002 19.513 19.514
multiply_cannon 2286 13.5 0.208 0.216 17.599 19.166
multiply_cannon_loop 2286 14.5 1.186 1.251 16.340 17.801
ot_mini 108 10.5 0.001 0.001 12.663 12.896
mp_waitall_1 200699 16.5 6.151 11.486 6.151 11.486
qs_ot_get_derivative 108 11.5 0.001 0.001 10.268 10.438
multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 4.246 9.916
multiply_cannon_multrec 27432 15.5 1.813 4.223 6.362 9.285
rebuild_ks_matrix 119 8.3 0.000 0.000 7.192 7.332
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.022 7.191 7.332
dbcsr_mm_accdrv_process 47894 16.0 3.695 6.100 4.471 6.635
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.326 6.452
qs_ot_get_p 119 10.4 0.001 0.002 5.063 5.288
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.902 4.754
init_scf_run 11 5.9 0.000 0.001 4.478 4.478
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.478 4.478
mp_sum_l 7287 12.8 2.111 4.181 2.111 4.181
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.059 4.090
calculate_rho_elec 119 8.7 0.021 0.024 4.058 4.090
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.030 4.084
apply_single 119 13.6 0.000 0.000 3.030 4.084
sum_up_and_integrate 119 10.3 0.001 0.002 4.077 4.083
integrate_v_rspace 119 11.3 0.002 0.002 4.063 4.069
qs_ot_p2m_diag 50 11.0 0.008 0.012 3.285 3.303
make_m2s 4572 13.5 0.051 0.053 2.992 3.300
make_images 4572 14.5 0.205 0.243 2.902 3.214
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.862 2.862
calculate_first_density_matrix 1 7.0 0.000 0.000 2.823 2.824
init_scf_loop 11 6.9 0.000 0.000 2.662 2.663
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.474 2.564
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.481 2.482
cp_fm_redistribute_end 50 14.0 1.253 2.445 1.259 2.449
density_rs2pw 119 9.7 0.004 0.004 2.345 2.447
cp_fm_diag_elpa_base 50 14.0 1.154 2.336 1.184 2.385
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.346 2.349
ot_diis_step 108 11.5 0.011 0.011 2.344 2.345
calculate_dm_sparse 119 9.5 0.000 0.001 2.209 2.288
acc_transpose_blocks 27432 15.5 0.115 0.122 1.795 2.229
multiply_cannon_sync_h2d 27432 15.5 1.688 2.198 1.688 2.198
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.095 2.135
pw_transfer 1439 11.6 0.065 0.068 2.035 2.075
jit_kernel_multiply 9 16.3 0.718 1.998 0.718 1.998
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.944 1.987
grid_integrate_task_list 119 12.3 1.840 1.951 1.840 1.951
potential_pw2rs 119 12.3 0.006 0.006 1.796 1.810
make_images_data 4572 15.5 0.047 0.054 1.343 1.753
prepare_preconditioner 11 7.9 0.000 0.000 1.714 1.740
make_preconditioner 11 8.9 0.000 0.000 1.714 1.740
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.604 1.664
fft3d_ps 1201 14.6 0.523 0.578 1.576 1.616
hybrid_alltoall_any 4725 16.4 0.053 0.114 1.196 1.611
wfi_extrapolate 11 7.9 0.001 0.001 1.576 1.576
mp_alltoall_d11v 2130 13.8 1.353 1.538 1.353 1.538
fft_wrap_pw1pw2_140 487 13.2 0.127 0.130 1.456 1.494
transfer_rs2pw 487 10.6 0.005 0.005 1.413 1.482
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.375 1.383
grid_collocate_task_list 119 9.7 1.290 1.371 1.290 1.371
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.247 1.295
transfer_pw2rs 487 13.2 0.004 0.005 1.183 1.196
acc_transpose_blocks_kernels 27432 16.5 0.191 0.281 0.839 1.139
mp_allgather_i34 2286 14.5 0.684 1.107 0.684 1.107
make_images_sizes 4572 15.5 0.005 0.005 0.783 1.099
mp_alltoall_i44 4572 16.5 0.778 1.094 0.778 1.094
mp_sum_d 4137 12.0 0.567 1.041 0.567 1.041
acc_transpose_blocks_sync 82296 16.5 0.815 0.942 0.815 0.942
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.924 0.939
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.937 0.938
mp_alltoall_z22v 1201 16.6 0.795 0.895 0.795 0.895
jit_kernel_transpose 5 15.5 0.649 0.859 0.649 0.859
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.603000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.909091, yerr=1.443137
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 522.596352E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 950976
MPI messages size (bytes):
total size 203.844256E+09
min size 0.000000E+00
max size 1.638400E+06
average size 214.352688E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 179424 2939682816
32768 < size <= 131072 181440 14863564800
131072 < size <= 4194304 330176 183964913216
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63490.
MP_Allreduce 10155 305.
MP_Sync 54
MP_Alltoall 1821 1607811.
MP_SendRecv 11067 57667.
MP_ISendRecv 11067 57667.
MP_Wait 21987
MP_ISend 9880 92618.
MP_IRecv 9880 92618.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.035 42.114 42.116
qs_mol_dyn_low 1 2.0 0.003 0.003 41.848 41.857
qs_forces 11 3.9 0.002 0.003 41.485 41.486
qs_energies 11 4.9 0.002 0.002 39.714 39.723
scf_env_do_scf 11 5.9 0.001 0.001 34.500 34.500
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.741 30.742
velocity_verlet 10 3.0 0.002 0.002 20.625 20.636
qs_scf_new_mos 108 7.5 0.001 0.001 20.223 20.244
qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.223 20.244
dbcsr_multiply_generic 2286 12.5 0.101 0.103 19.850 20.240
ot_scf_mini 108 9.5 0.002 0.002 19.266 19.282
multiply_cannon 2286 13.5 0.195 0.199 14.474 15.707
multiply_cannon_loop 2286 14.5 0.867 0.909 13.351 14.612
ot_mini 108 10.5 0.001 0.001 11.323 11.362
qs_ot_get_derivative 108 11.5 0.001 0.001 9.531 9.546
rebuild_ks_matrix 119 8.3 0.000 0.000 7.667 7.781
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.666 7.781
multiply_cannon_multrec 18288 15.5 1.841 2.873 6.932 7.266
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.804 6.905
mp_waitall_1 158411 16.6 4.691 6.318 4.691 6.318
dbcsr_mm_accdrv_process 38222 16.0 4.901 5.685 5.000 5.750
qs_ot_get_p 119 10.4 0.001 0.001 5.253 5.294
sum_up_and_integrate 119 10.3 0.001 0.002 5.039 5.043
integrate_v_rspace 119 11.3 0.002 0.003 5.026 5.030
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.766 4.776
calculate_rho_elec 119 8.7 0.031 0.031 4.766 4.775
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.514 4.140
init_scf_run 11 5.9 0.000 0.001 3.909 3.909
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.909 3.909
init_scf_loop 11 6.9 0.000 0.000 3.721 3.722
qs_ot_p2m_diag 50 11.0 0.012 0.013 3.468 3.479
multiply_cannon_metrocomm3 18288 15.5 0.048 0.049 1.833 3.424
density_rs2pw 119 9.7 0.004 0.004 3.254 3.355
cp_dbcsr_syevd 50 12.0 0.003 0.003 3.091 3.092
make_m2s 4572 13.5 0.044 0.045 2.913 3.072
make_images 4572 14.5 0.192 0.206 2.826 2.985
potential_pw2rs 119 12.3 0.007 0.008 2.737 2.769
prepare_preconditioner 11 7.9 0.000 0.000 2.752 2.756
make_preconditioner 11 8.9 0.000 0.000 2.752 2.756
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.577 2.674
pw_transfer 1439 11.6 0.065 0.068 2.620 2.658
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.641 2.650
cp_fm_diag_elpa_base 50 14.0 2.606 2.623 2.638 2.647
mp_sum_l 7287 12.8 2.079 2.574 2.079 2.574
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.527 2.565
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.142 2.562
apply_single 119 13.6 0.000 0.000 2.142 2.562
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.388 2.399
calculate_first_density_matrix 1 7.0 0.000 0.001 2.225 2.225
transfer_rs2pw 487 10.6 0.005 0.005 2.023 2.127
fft3d_ps 1201 14.6 0.556 0.576 2.085 2.124
calculate_dm_sparse 119 9.5 0.000 0.001 2.067 2.080
grid_integrate_task_list 119 12.3 1.791 1.924 1.791 1.924
transfer_pw2rs 487 13.2 0.004 0.004 1.891 1.918
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.839 1.842
acc_transpose_blocks 18288 15.5 0.080 0.083 1.651 1.755
fft_wrap_pw1pw2_140 487 13.2 0.178 0.183 1.682 1.718
ot_diis_step 108 11.5 0.011 0.012 1.685 1.686
wfi_extrapolate 11 7.9 0.001 0.001 1.620 1.620
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.563 1.602
make_images_data 4572 15.5 0.047 0.050 1.265 1.534
cp_fm_cholesky_invert 11 10.9 1.397 1.407 1.397 1.407
hybrid_alltoall_any 4725 16.4 0.058 0.117 1.074 1.384
mp_alltoall_z22v 1201 16.6 1.285 1.375 1.285 1.375
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.299 1.359
grid_collocate_task_list 119 9.7 1.232 1.323 1.232 1.323
mp_alltoall_d11v 2130 13.8 1.147 1.316 1.147 1.316
mp_sendrecv_dv 11067 12.7 1.240 1.270 1.240 1.270
make_images_sizes 4572 15.5 0.005 0.005 0.900 1.251
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.235 1.250
mp_alltoall_i44 4572 16.5 0.895 1.246 0.895 1.246
multiply_cannon_sync_h2d 18288 15.5 0.960 1.148 0.960 1.148
mp_allgather_i34 2286 14.5 0.569 1.019 0.569 1.019
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.975 0.975
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.943 0.955
dbcsr_complete_redistribute 329 12.2 0.092 0.106 0.777 0.893
acc_transpose_blocks_sync 54864 16.5 0.746 0.849 0.746 0.849
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=42.116000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.181818, yerr=1.336085
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 559.235072E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1042416
MPI messages size (bytes):
total size 150.443262E+09
min size 0.000000E+00
max size 1.188816E+06
average size 144.321719E+03
MPI breakdown and total messages size (bytes):
size <= 128 228256 0
128 < size <= 8192 126888 1039466496
8192 < size <= 32768 191472 3137077248
32768 < size <= 131072 295800 25899827200
131072 < size <= 4194304 200000 120367247040
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63489.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 2412273.
MP_SendRecv 8211 74133.
MP_ISendRecv 8211 74133.
MP_Wait 16271
MP_ISend 7280 135929.
MP_IRecv 7280 135929.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.010 0.029 46.803 46.804
qs_mol_dyn_low 1 2.0 0.003 0.003 46.606 46.614
qs_forces 11 3.9 0.002 0.002 46.538 46.539
qs_energies 11 4.9 0.002 0.002 44.597 44.603
scf_env_do_scf 11 5.9 0.001 0.001 38.918 38.919
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 33.822 33.823
velocity_verlet 10 3.0 0.001 0.002 24.014 24.016
qs_scf_new_mos 108 7.5 0.001 0.001 23.137 23.199
qs_scf_loop_do_ot 108 8.5 0.001 0.001 23.137 23.198
dbcsr_multiply_generic 2286 12.5 0.104 0.106 22.687 22.805
ot_scf_mini 108 9.5 0.002 0.003 21.933 21.983
multiply_cannon 2286 13.5 0.218 0.222 16.780 17.247
multiply_cannon_loop 2286 14.5 1.532 1.610 15.335 15.838
ot_mini 108 10.5 0.001 0.001 12.559 12.628
qs_ot_get_derivative 108 11.5 0.001 0.001 10.522 10.574
multiply_cannon_multrec 27432 15.5 2.444 3.111 8.998 9.240
rebuild_ks_matrix 119 8.3 0.000 0.000 7.913 7.960
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.913 7.959
dbcsr_mm_accdrv_process 47916 15.9 5.886 7.487 6.454 7.783
qs_ks_update_qs_env 119 7.6 0.001 0.001 7.030 7.071
qs_ot_get_p 119 10.4 0.001 0.002 6.108 6.188
init_scf_loop 11 6.9 0.000 0.000 5.052 5.053
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.832 4.877
calculate_rho_elec 119 8.7 0.040 0.046 4.832 4.877
sum_up_and_integrate 119 10.3 0.001 0.002 4.850 4.860
integrate_v_rspace 119 11.3 0.002 0.003 4.839 4.849
mp_waitall_1 137007 16.6 3.613 4.639 3.613 4.639
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.736 4.264
init_scf_run 11 5.9 0.000 0.001 4.163 4.164
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.163 4.163
qs_ot_p2m_diag 50 11.0 0.015 0.022 3.989 4.000
prepare_preconditioner 11 7.9 0.000 0.000 3.983 3.991
make_preconditioner 11 8.9 0.000 0.000 3.983 3.991
make_m2s 4572 13.5 0.054 0.056 3.750 3.947
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.535 3.891
make_images 4572 14.5 0.271 0.334 3.641 3.842
cp_dbcsr_syevd 50 12.0 0.003 0.003 3.477 3.477
density_rs2pw 119 9.7 0.003 0.004 3.213 3.343
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.993 3.021
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.928 2.937
cp_fm_diag_elpa_base 50 14.0 2.875 2.897 2.923 2.932
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.353 2.780
apply_single 119 13.6 0.000 0.000 2.353 2.780
pw_transfer 1439 11.6 0.065 0.068 2.706 2.741
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.614 2.651
potential_pw2rs 119 12.3 0.009 0.009 2.570 2.590
acc_transpose_blocks 27432 15.5 0.121 0.124 2.412 2.526
calculate_dm_sparse 119 9.5 0.000 0.000 2.329 2.396
mp_sum_l 7287 12.8 1.731 2.364 1.731 2.364
calculate_first_density_matrix 1 7.0 0.000 0.001 2.233 2.234
fft3d_ps 1201 14.6 0.598 0.659 2.104 2.135
transfer_rs2pw 487 10.6 0.004 0.005 1.925 2.044
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.978 1.981
ot_diis_step 108 11.5 0.012 0.012 1.975 1.976
fft_wrap_pw1pw2_140 487 13.2 0.228 0.235 1.902 1.940
grid_integrate_task_list 119 12.3 1.815 1.918 1.815 1.918
make_images_data 4572 15.5 0.048 0.052 1.534 1.888
wfi_extrapolate 11 7.9 0.001 0.001 1.861 1.862
transfer_pw2rs 487 13.2 0.004 0.004 1.733 1.761
multiply_cannon_metrocomm3 27432 15.5 0.040 0.040 0.840 1.682
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.651 1.669
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.588 1.624
hybrid_alltoall_any 4725 16.4 0.065 0.152 1.275 1.588
cp_fm_cholesky_invert 11 10.9 1.572 1.580 1.572 1.580
dbcsr_complete_redistribute 329 12.2 0.122 0.150 1.268 1.554
acc_transpose_blocks_sync 82296 16.5 1.440 1.548 1.440 1.548
jit_kernel_multiply 8 15.9 0.502 1.485 0.502 1.485
make_images_sizes 4572 15.5 0.005 0.005 1.088 1.453
mp_alltoall_i44 4572 16.5 1.083 1.448 1.083 1.448
mp_alltoall_z22v 1201 16.6 1.389 1.419 1.389 1.419
mp_alltoall_d11v 2130 13.8 1.290 1.389 1.290 1.389
grid_collocate_task_list 119 9.7 1.249 1.339 1.249 1.339
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.291 1.303
cp_fm_upper_to_full 72 14.2 0.895 1.288 0.895 1.288
mp_sendrecv_dv 8211 12.7 1.203 1.222 1.203 1.222
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.121 1.122
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.808 1.090
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.984 0.990
cp_fm_cholesky_decompose 22 10.9 0.947 0.952 0.947 0.952
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=46.804000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=531.545455, yerr=3.726164
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 612.413440E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 219456
MPI messages size (bytes):
total size 97.042514E+09
min size 0.000000E+00
max size 3.276800E+06
average size 442.195750E+03
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 101892 3336634368
32768 < size <= 131072 0 0
131072 < size <= 4194304 116112 93705670464
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8156 20.
MP_Alltoall 8655 64935.
MP_ISend 36532 168375.
MP_IRecv 36532 168349.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63488.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 3682667.
MP_SendRecv 5355 94533.
MP_ISendRecv 5355 94533.
MP_Wait 11335
MP_ISend 5200 225425.
MP_IRecv 5200 225425.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.026 29.804 29.805
qs_mol_dyn_low 1 2.0 0.003 0.003 29.587 29.595
qs_forces 11 3.9 0.003 0.003 29.525 29.526
qs_energies 11 4.9 0.002 0.002 27.802 27.805
scf_env_do_scf 11 5.9 0.001 0.001 22.860 22.860
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 20.307 20.308
velocity_verlet 10 3.0 0.002 0.002 15.066 15.069
dbcsr_multiply_generic 2286 12.5 0.094 0.096 13.487 13.609
qs_scf_new_mos 108 7.5 0.001 0.001 12.361 12.384
qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.360 12.383
ot_scf_mini 108 9.5 0.002 0.002 11.637 11.661
multiply_cannon 2286 13.5 0.224 0.230 10.742 11.374
multiply_cannon_loop 2286 14.5 0.639 0.661 9.799 10.029
ot_mini 108 10.5 0.001 0.001 6.743 6.772
multiply_cannon_multrec 9144 15.5 1.740 1.932 6.079 6.257
rebuild_ks_matrix 119 8.3 0.000 0.000 5.941 5.965
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 5.940 5.965
qs_ot_get_derivative 108 11.5 0.001 0.001 5.447 5.468
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.293 5.315
dbcsr_mm_accdrv_process 12550 15.8 3.625 4.245 4.229 4.298
sum_up_and_integrate 119 10.3 0.001 0.002 3.555 3.561
integrate_v_rspace 119 11.3 0.003 0.003 3.545 3.550
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.528 3.534
calculate_rho_elec 119 8.7 0.060 0.061 3.527 3.534
init_scf_run 11 5.9 0.000 0.001 3.494 3.494
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.494 3.494
qs_ot_get_p 119 10.4 0.001 0.002 2.970 3.003
init_scf_loop 11 6.9 0.000 0.000 2.532 2.533
calculate_first_density_matrix 1 7.0 0.006 0.043 2.314 2.316
pw_transfer 1439 11.6 0.065 0.067 2.211 2.223
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.118 2.131
mp_waitall_1 115863 16.7 1.634 2.101 1.634 2.101
make_m2s 4572 13.5 0.033 0.034 1.913 2.077
make_images 4572 14.5 0.269 0.299 1.823 1.986
density_rs2pw 119 9.7 0.003 0.003 1.908 1.970
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.948 1.949
grid_integrate_task_list 119 12.3 1.870 1.944 1.870 1.944
calculate_dm_sparse 119 9.5 0.000 0.000 1.796 1.818
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.799 1.815
prepare_preconditioner 11 7.9 0.000 0.000 1.778 1.783
make_preconditioner 11 8.9 0.000 0.000 1.778 1.783
fft_wrap_pw1pw2_140 487 13.2 0.325 0.333 1.724 1.740
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.700 1.701
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.665 1.694
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.645 1.646
acc_transpose_blocks 9144 15.5 0.043 0.044 1.452 1.488
fft3d_ps 1201 14.6 0.652 0.668 1.470 1.479
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.432 1.445
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.434 1.444
jit_kernel_multiply 8 15.7 0.564 1.431 0.564 1.431
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.411 1.419
cp_fm_diag_elpa_base 50 14.0 1.382 1.401 1.409 1.417
grid_collocate_task_list 119 9.7 1.299 1.376 1.299 1.376
potential_pw2rs 119 12.3 0.010 0.010 1.348 1.352
ot_diis_step 108 11.5 0.013 0.013 1.279 1.280
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.216 1.254
apply_single 119 13.6 0.000 0.000 1.216 1.254
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.229 1.230
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.173 1.184
wfi_extrapolate 11 7.9 0.001 0.001 1.122 1.122
hybrid_alltoall_any 4725 16.4 0.064 0.175 0.810 1.060
make_images_data 4572 15.5 0.041 0.045 0.844 1.042
transfer_rs2pw 487 10.6 0.004 0.004 0.891 0.970
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.931
cp_fm_cholesky_invert 11 10.9 0.884 0.886 0.884 0.886
mp_alltoall_d11v 2130 13.8 0.811 0.879 0.811 0.879
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.837 0.844
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.769 0.773
acc_transpose_blocks_sync 27432 16.5 0.711 0.744 0.711 0.744
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.675 0.725
mp_alltoall_z22v 1201 16.6 0.691 0.721 0.691 0.721
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.405 0.716
mp_allgather_i34 2286 14.5 0.259 0.708 0.259 0.708
transfer_pw2rs 487 13.2 0.003 0.003 0.692 0.695
acc_transpose_blocks_kernels 9144 16.5 0.119 0.121 0.682 0.684
dbcsr_complete_redistribute 329 12.2 0.209 0.219 0.602 0.643
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.805000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=579.818182, yerr=6.421812
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 785.928192E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 91440
MPI messages size (bytes):
total size 85.748679E+09
min size 0.000000E+00
max size 6.553600E+06
average size 937.758938E+03
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 21148 692256768
32768 < size <= 131072 19224 1259864064
131072 < size <= 4194304 41040 21941452800
4194304 < size <= 16777216 9456 61855174464
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63723.
MP_Allreduce 10154 429.
MP_Sync 54
MP_Alltoall 1582 7383731.
MP_SendRecv 2499 189067.
MP_ISendRecv 2499 189067.
MP_Wait 6399
MP_ISend 3120 546875.
MP_IRecv 3120 546875.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.013 0.033 50.576 50.577
qs_mol_dyn_low 1 2.0 0.003 0.003 50.304 50.312
qs_forces 11 3.9 0.002 0.002 50.209 50.210
qs_energies 11 4.9 0.002 0.002 48.019 48.026
scf_env_do_scf 11 5.9 0.001 0.001 41.858 41.859
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 32.536 32.538
velocity_verlet 10 3.0 0.002 0.002 28.402 28.411
dbcsr_multiply_generic 2286 12.5 0.106 0.108 21.386 21.699
qs_scf_new_mos 108 7.5 0.001 0.001 21.026 21.122
qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.025 21.121
ot_scf_mini 108 9.5 0.002 0.002 19.718 19.818
multiply_cannon 2286 13.5 0.296 0.300 15.758 17.230
multiply_cannon_loop 2286 14.5 0.859 0.872 14.344 15.433
ot_mini 108 10.5 0.001 0.001 11.636 11.778
qs_ot_get_derivative 108 11.5 0.001 0.001 9.323 9.427
init_scf_loop 11 6.9 0.000 0.000 9.287 9.291
multiply_cannon_multrec 9144 15.5 3.426 4.858 8.912 9.038
rebuild_ks_matrix 119 8.3 0.000 0.001 8.413 8.606
qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 8.412 8.605
prepare_preconditioner 11 7.9 0.000 0.000 8.195 8.210
make_preconditioner 11 8.9 0.000 0.000 8.195 8.210
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.687 8.071
qs_ks_update_qs_env 119 7.6 0.001 0.001 7.559 7.734
dbcsr_mm_accdrv_process 12550 15.8 4.810 6.546 5.350 6.579
qs_rho_update_rho_low 119 7.7 0.001 0.001 5.151 5.157
calculate_rho_elec 119 8.7 0.117 0.120 5.151 5.157
qs_ot_get_p 119 10.4 0.002 0.002 4.775 4.942
mp_waitall_1 94719 16.7 3.832 4.937 3.832 4.937
sum_up_and_integrate 119 10.3 0.001 0.001 4.674 4.683
integrate_v_rspace 119 11.3 0.003 0.003 4.664 4.672
cp_fm_upper_to_full 72 14.2 3.202 4.653 3.202 4.653
init_scf_run 11 5.9 0.000 0.001 3.994 3.994
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.994 3.994
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.271 3.724
pw_transfer 1439 11.6 0.068 0.068 3.699 3.710
make_m2s 4572 13.5 0.037 0.037 3.464 3.696
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.600 3.612
make_images 4572 14.5 0.350 0.385 3.345 3.577
dbcsr_complete_redistribute 329 12.2 0.290 0.299 2.228 3.089
density_rs2pw 119 9.7 0.003 0.004 3.014 3.025
fft_wrap_pw1pw2_140 487 13.2 0.649 0.653 2.934 2.945
qs_ot_p2m_diag 50 11.0 0.043 0.044 2.920 2.926
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.741 2.871
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.828 2.693
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.389 2.623
apply_single 119 13.6 0.000 0.000 2.389 2.622
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.536 2.590
mp_sum_l 7287 12.8 1.634 2.585 1.634 2.585
fft3d_ps 1201 14.6 0.873 0.892 2.522 2.534
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.517 2.520
calculate_dm_sparse 119 9.5 0.000 0.000 2.456 2.471
mp_alltoall_i22 627 13.8 1.522 2.447 1.522 2.447
cp_fm_cholesky_invert 11 10.9 2.353 2.357 2.353 2.357
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.502 2.351
ot_diis_step 108 11.5 0.014 0.015 2.249 2.249
calculate_first_density_matrix 1 7.0 0.000 0.000 2.209 2.211
grid_integrate_task_list 119 12.3 2.170 2.187 2.170 2.187
make_images_data 4572 15.5 0.046 0.049 1.727 2.131
hybrid_alltoall_any 4725 16.4 0.090 0.150 1.666 2.107
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.089 2.090
cp_fm_diag_elpa_base 50 14.0 1.924 1.986 2.087 2.087
potential_pw2rs 119 12.3 0.014 0.014 2.010 2.014
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.918 1.918
acc_transpose_blocks 9144 15.5 0.045 0.046 1.809 1.831
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.812 1.813
wfi_extrapolate 11 7.9 0.001 0.001 1.711 1.711
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.603 1.658
grid_collocate_task_list 119 9.7 1.585 1.594 1.585 1.594
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.527 1.577
mp_alltoall_d11v 2130 13.8 1.541 1.565 1.541 1.565
mp_alltoall_z22v 1201 16.6 1.511 1.539 1.511 1.539
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.338 1.350
transfer_rs2pw 487 10.6 0.005 0.005 1.166 1.193
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.143 1.156
acc_transpose_blocks_sync 27432 16.5 1.089 1.111 1.089 1.111
make_images_sizes 4572 15.5 0.005 0.005 0.639 1.090
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.069 1.086
mp_alltoall_i44 4572 16.5 0.634 1.085 0.634 1.085
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.991 1.023
transfer_pw2rs 487 13.2 0.003 0.003 1.009 1.016
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=50.577000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=739.181818, yerr=15.331597
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 504.725504E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 8483040
MPI messages size (bytes):
total size 1.160510E+12
min size 0.000000E+00
max size 1.161504E+06
average size 136.803609E+03
MPI breakdown and total messages size (bytes):
size <= 128 1836752 0
128 < size <= 8192 1040592 8524529664
8192 < size <= 32768 1486976 24362614784
32768 < size <= 131072 2491776 216971345920
131072 < size <= 4194304 1626944 910632720448
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66212.
MP_Allreduce 9776 488.
MP_Sync 52
MP_Alltoall 1938 1383689.
MP_SendRecv 20900 9096.
MP_ISendRecv 20900 9096.
MP_Wait 37268
MP_ISend 14300 82312.
MP_IRecv 14300 82312.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.019 0.050 94.348 94.350
qs_mol_dyn_low 1 2.0 0.003 0.005 93.923 93.944
qs_forces 11 3.9 0.004 0.010 93.837 93.839
qs_energies 11 4.9 0.002 0.004 90.765 90.786
scf_env_do_scf 11 5.9 0.001 0.002 81.048 81.050
scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 73.439 73.440
dbcsr_multiply_generic 2055 12.4 0.109 0.112 53.640 53.922
qs_scf_new_mos 99 7.5 0.000 0.001 53.413 53.543
qs_scf_loop_do_ot 99 8.5 0.000 0.001 53.413 53.543
ot_scf_mini 99 9.5 0.002 0.002 50.844 50.948
velocity_verlet 10 3.0 0.001 0.002 49.373 49.374
multiply_cannon 2055 13.4 0.179 0.184 43.448 44.322
multiply_cannon_loop 2055 14.4 1.797 1.844 42.020 42.905
ot_mini 99 10.5 0.001 0.002 28.225 28.325
qs_ot_get_derivative 99 11.5 0.001 0.005 21.312 21.436
multiply_cannon_multrec 49320 15.4 11.196 11.909 17.247 17.985
rebuild_ks_matrix 110 8.3 0.000 0.001 16.339 16.479
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 16.339 16.478
qs_ks_update_qs_env 110 7.6 0.001 0.001 14.417 14.546
qs_ot_get_p 110 10.4 0.001 0.003 13.579 13.688
mp_waitall_1 220248 16.4 12.774 13.585 12.774 13.585
multiply_cannon_sync_h2d 49320 15.4 9.365 10.050 9.365 10.050
qs_ot_p2m_diag 48 11.0 0.013 0.021 9.442 9.479
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.190 8.748
sum_up_and_integrate 110 10.3 0.002 0.004 8.427 8.439
integrate_v_rspace 110 11.3 0.003 0.004 8.401 8.420
cp_dbcsr_syevd 48 12.0 0.002 0.003 8.410 8.411
qs_rho_update_rho_low 110 7.6 0.001 0.002 8.020 8.176
calculate_rho_elec 110 8.6 0.021 0.025 8.020 8.175
multiply_cannon_metrocomm3 49320 15.4 0.081 0.084 6.724 8.008
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.254 7.750
apply_single 110 13.6 0.000 0.001 7.254 7.750
init_scf_loop 11 6.9 0.000 0.000 7.567 7.567
cp_fm_diag_elpa 48 13.0 0.000 0.000 7.513 7.537
cp_fm_diag_elpa_base 48 14.0 7.486 7.514 7.510 7.535
init_scf_run 11 5.9 0.000 0.001 7.418 7.418
scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.417 7.418
ot_diis_step 99 11.5 0.006 0.008 6.693 6.695
dbcsr_mm_accdrv_process 87628 16.1 3.101 3.207 5.922 6.183
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.885 5.949
make_m2s 4110 13.4 0.062 0.065 5.251 5.391
mp_sum_l 6594 12.7 4.498 5.323 4.498 5.323
make_images 4110 14.4 0.179 0.192 5.150 5.292
density_rs2pw 110 9.6 0.004 0.004 5.006 5.231
prepare_preconditioner 11 7.9 0.000 0.000 5.118 5.141
make_preconditioner 11 8.9 0.000 0.000 5.118 5.140
make_full_inverse_cholesky 11 9.9 0.000 0.000 4.860 4.925
pw_transfer 1331 11.6 0.055 0.065 4.729 4.851
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.641 4.766
wfi_extrapolate 11 7.9 0.001 0.004 4.676 4.677
multiply_cannon_metrocomm1 49320 15.4 0.064 0.067 3.006 4.324
calculate_dm_sparse 110 9.5 0.001 0.001 3.980 4.071
fft3d_ps 1111 14.6 0.801 0.897 3.941 4.051
potential_pw2rs 110 12.3 0.005 0.006 3.966 4.025
qs_ot_get_orbitals 99 10.5 0.001 0.001 3.669 3.739
fft_wrap_pw1pw2_140 451 13.1 0.307 0.329 3.595 3.722
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.687 3.692
grid_integrate_task_list 110 12.3 3.224 3.434 3.224 3.434
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.221 3.292
transfer_rs2pw 451 10.6 0.005 0.006 2.814 3.022
mp_alltoall_d11v 2046 13.8 2.478 2.890 2.478 2.890
cp_fm_cholesky_invert 11 10.9 2.831 2.836 2.831 2.836
mp_alltoall_z22v 1111 16.6 2.610 2.799 2.610 2.799
acc_transpose_blocks 49320 15.4 0.213 0.224 2.576 2.647
transfer_pw2rs 451 13.1 0.006 0.006 2.583 2.642
calculate_first_density_matrix 1 7.0 0.001 0.002 2.607 2.610
jit_kernel_multiply 13 15.9 2.541 2.554 2.541 2.554
make_images_data 4110 15.4 0.044 0.048 2.177 2.393
grid_collocate_task_list 110 9.6 2.161 2.261 2.161 2.261
hybrid_alltoall_any 4261 16.3 0.083 0.473 1.863 2.179
mp_waitany 14300 13.8 1.911 2.116 1.911 2.116
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.060 2.079
mp_sum_d 3891 11.9 1.538 2.001 1.538 2.001
make_images_sizes 4110 15.4 0.004 0.005 1.487 1.961
mp_alltoall_i44 4110 16.4 1.483 1.956 1.483 1.956
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=94.350000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=478.090909, yerr=3.752685
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/10/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 390.715586E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 5019072 0.0% 0.0% 100.0%
average stack size 0.0 0.0 196.1
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 594.952192E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1972800
MPI messages size (bytes):
total size 1.077520E+12
min size 0.000000E+00
max size 4.537280E+06
average size 546.188250E+03
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 222984 1826684928
8192 < size <= 32768 520356 13399818240
32768 < size <= 131072 372336 35386294272
131072 < size <= 4194304 787758 788321309808
4194304 < size <= 16777216 54450 238588003280
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66430.
MP_Allreduce 9775 566.
MP_Sync 52
MP_Alltoall 1717 2509598.
MP_SendRecv 10340 26400.
MP_ISendRecv 10340 26400.
MP_Wait 22352
MP_ISend 10164 155761.
MP_IRecv 10164 155761.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.050 78.120 78.122
qs_mol_dyn_low 1 2.0 0.004 0.008 77.725 77.734
qs_forces 11 3.9 0.006 0.008 77.628 77.630
qs_energies 11 4.9 0.004 0.010 74.058 74.064
scf_env_do_scf 11 5.9 0.001 0.001 64.868 64.871
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 55.536 55.538
velocity_verlet 10 3.0 0.003 0.018 40.496 40.498
dbcsr_multiply_generic 2055 12.4 0.117 0.121 39.560 39.776
qs_scf_new_mos 99 7.5 0.001 0.001 37.360 37.506
qs_scf_loop_do_ot 99 8.5 0.001 0.001 37.359 37.506
ot_scf_mini 99 9.5 0.003 0.004 35.624 35.753
multiply_cannon 2055 13.4 0.224 0.245 31.699 32.907
multiply_cannon_loop 2055 14.4 1.160 1.191 30.168 31.246
ot_mini 99 10.5 0.001 0.001 19.652 19.793
multiply_cannon_multrec 24660 15.4 6.956 8.744 14.047 15.928
rebuild_ks_matrix 110 8.3 0.000 0.000 14.955 15.130
qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.019 14.955 15.130
qs_ot_get_derivative 99 11.5 0.001 0.001 13.784 13.915
qs_ks_update_qs_env 110 7.6 0.001 0.001 13.163 13.317
mp_waitall_1 176588 16.5 8.626 11.189 8.626 11.189
init_scf_loop 11 6.9 0.001 0.003 9.283 9.288
qs_ot_get_p 110 10.4 0.001 0.003 9.082 9.234
multiply_cannon_metrocomm3 24660 15.4 0.074 0.075 5.131 7.766
sum_up_and_integrate 110 10.3 0.002 0.003 7.604 7.615
integrate_v_rspace 110 11.3 0.002 0.003 7.576 7.589
multiply_cannon_sync_h2d 24660 15.4 6.439 7.530 6.439 7.530
dbcsr_mm_accdrv_process 52282 16.1 5.418 6.267 6.923 7.241
qs_rho_update_rho_low 110 7.6 0.001 0.001 7.187 7.200
calculate_rho_elec 110 8.6 0.039 0.047 7.187 7.200
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.511 7.121
apply_single 110 13.6 0.000 0.001 6.511 7.121
prepare_preconditioner 11 7.9 0.000 0.000 7.087 7.115
make_preconditioner 11 8.9 0.001 0.003 7.087 7.115
make_full_inverse_cholesky 11 9.9 0.000 0.001 6.618 6.820
qs_ot_p2m_diag 48 11.0 0.029 0.044 6.667 6.690
init_scf_run 11 5.9 0.000 0.001 6.629 6.630
scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.629 6.630
cp_dbcsr_syevd 48 12.0 0.003 0.003 6.135 6.136
ot_diis_step 99 11.5 0.010 0.010 5.816 5.817
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.041 5.748
make_m2s 4110 13.4 0.056 0.059 5.207 5.686
make_images 4110 14.4 0.404 0.460 5.093 5.568
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.315 5.330
cp_fm_diag_elpa_base 48 14.0 5.244 5.278 5.311 5.327
pw_transfer 1331 11.6 0.066 0.073 4.514 4.696
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.407 4.591
density_rs2pw 110 9.6 0.004 0.004 4.352 4.525
wfi_extrapolate 11 7.9 0.001 0.001 3.955 3.955
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.714 3.785
fft3d_ps 1111 14.6 1.119 1.358 3.505 3.710
fft_wrap_pw1pw2_140 451 13.1 0.358 0.379 3.318 3.506
potential_pw2rs 110 12.3 0.008 0.009 3.341 3.405
cp_fm_cholesky_invert 11 10.9 3.394 3.402 3.394 3.402
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.392 3.398
grid_integrate_task_list 110 12.3 3.130 3.363 3.130 3.363
make_images_data 4110 15.4 0.048 0.053 2.697 3.241
hybrid_alltoall_any 4261 16.3 0.104 0.448 2.352 3.170
calculate_dm_sparse 110 9.5 0.001 0.001 3.056 3.083
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.954 3.015
mp_sum_l 6594 12.7 2.050 2.812 2.050 2.812
mp_alltoall_d11v 2046 13.8 2.294 2.671 2.294 2.671
calculate_first_density_matrix 1 7.0 0.002 0.010 2.560 2.564
transfer_rs2pw 451 10.6 0.006 0.007 2.216 2.394
grid_collocate_task_list 110 9.6 2.168 2.303 2.168 2.303
mp_alltoall_z22v 1111 16.6 2.042 2.162 2.042 2.162
qs_ot_get_orbitals 99 10.5 0.001 0.001 2.099 2.110
acc_transpose_blocks 24660 15.4 0.116 0.119 1.986 2.014
transfer_pw2rs 451 13.1 0.005 0.006 1.950 2.005
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.961 1.979
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.953 1.957
jit_kernel_multiply 10 16.3 1.136 1.950 1.136 1.950
cp_fm_cholesky_decompose 22 10.9 1.925 1.934 1.925 1.934
mp_allgather_i34 2055 14.4 0.840 1.918 0.840 1.918
dbcsr_complete_redistribute 325 12.2 0.230 0.293 1.490 1.783
mp_waitany 10164 13.8 1.374 1.592 1.374 1.592
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.582 1.592
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=78.122000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.545455, yerr=6.919848
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 667.840512E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 854880
MPI messages size (bytes):
total size 708.322787E+09
min size 0.000000E+00
max size 6.553600E+06
average size 828.564000E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 222984 7302414336
32768 < size <= 131072 153888 10085203968
131072 < size <= 4194304 389376 200257044480
4194304 < size <= 16777216 82208 490679162176
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66421.
MP_Allreduce 9774 562.
MP_Sync 52
MP_Alltoall 1496 4511006.
MP_SendRecv 6820 27424.
MP_ISendRecv 6820 27424.
MP_Wait 25498
MP_ISend 17072 115022.
MP_IRecv 17072 115022.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.028 61.313 61.314
qs_mol_dyn_low 1 2.0 0.003 0.003 61.030 61.041
qs_forces 11 3.9 0.003 0.003 60.961 60.961
qs_energies 11 4.9 0.002 0.002 57.750 57.754
scf_env_do_scf 11 5.9 0.001 0.001 49.730 49.730
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.880 40.881
velocity_verlet 10 3.0 0.001 0.001 33.244 33.246
dbcsr_multiply_generic 2055 12.4 0.110 0.114 28.991 29.211
qs_scf_new_mos 99 7.5 0.001 0.001 25.933 26.012
qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.933 26.012
ot_scf_mini 99 9.5 0.002 0.003 24.672 24.779
multiply_cannon 2055 13.4 0.211 0.219 22.564 23.739
multiply_cannon_loop 2055 14.4 0.815 0.838 21.334 22.330
ot_mini 99 10.5 0.001 0.001 13.924 14.036
rebuild_ks_matrix 110 8.3 0.000 0.000 12.340 12.452
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.339 12.451
multiply_cannon_multrec 16440 15.4 3.764 5.044 9.992 11.169
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.856 10.955
mp_waitall_1 139946 16.5 6.952 10.057 6.952 10.057
qs_ot_get_derivative 99 11.5 0.001 0.001 9.508 9.619
init_scf_loop 11 6.9 0.000 0.000 8.813 8.814
multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.174 7.110
prepare_preconditioner 11 7.9 0.000 0.000 7.044 7.059
make_preconditioner 11 8.9 0.000 0.000 7.044 7.059
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.366 6.723
sum_up_and_integrate 110 10.3 0.002 0.003 6.449 6.465
integrate_v_rspace 110 11.3 0.003 0.003 6.423 6.440
dbcsr_mm_accdrv_process 34862 16.1 5.323 5.768 6.073 6.196
qs_ot_get_p 110 10.4 0.001 0.002 5.879 6.052
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.935 5.943
calculate_rho_elec 110 8.6 0.059 0.059 5.934 5.943
init_scf_run 11 5.9 0.000 0.001 5.592 5.592
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.592 5.592
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.857 5.360
apply_single 110 13.6 0.000 0.000 4.856 5.360
make_m2s 4110 13.4 0.049 0.051 4.353 4.753
make_images 4110 14.4 0.399 0.520 4.236 4.636
ot_diis_step 99 11.5 0.011 0.011 4.387 4.388
qs_ot_p2m_diag 48 11.0 0.042 0.044 4.138 4.142
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.308 3.895
multiply_cannon_sync_h2d 16440 15.4 3.239 3.844 3.239 3.844
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.742 3.742
pw_transfer 1331 11.6 0.065 0.072 3.730 3.739
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.623 3.635
grid_integrate_task_list 110 12.3 3.191 3.365 3.191 3.365
density_rs2pw 110 9.6 0.004 0.004 3.153 3.306
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.175 3.184
cp_fm_diag_elpa_base 48 14.0 3.105 3.141 3.173 3.182
fft_wrap_pw1pw2_140 451 13.1 0.460 0.469 3.081 3.093
wfi_extrapolate 11 7.9 0.001 0.001 3.067 3.067
make_images_data 4110 15.4 0.046 0.051 2.398 2.937
hybrid_alltoall_any 4261 16.3 0.107 0.380 2.087 2.858
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.844 2.845
cp_fm_cholesky_invert 11 10.9 2.837 2.844 2.837 2.844
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.514 2.581
calculate_dm_sparse 110 9.5 0.001 0.001 2.536 2.568
fft3d_ps 1111 14.6 1.120 1.133 2.542 2.556
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.438 2.486
calculate_first_density_matrix 1 7.0 0.000 0.001 2.434 2.435
grid_collocate_task_list 110 9.6 2.219 2.395 2.219 2.395
multiply_cannon_metrocomm4 14385 15.4 0.048 0.051 0.863 2.359
potential_pw2rs 110 12.3 0.011 0.011 2.263 2.273
mp_irecv_dv 48980 15.7 0.788 2.225 0.788 2.225
mp_sum_l 6594 12.7 1.447 2.101 1.447 2.101
mp_alltoall_d11v 2046 13.8 1.836 2.058 1.836 2.058
dbcsr_complete_redistribute 325 12.2 0.390 0.415 1.559 2.027
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.962 1.963
cp_fm_upper_to_full 70 14.2 1.418 1.806 1.418 1.806
cp_fm_cholesky_decompose 22 10.9 1.689 1.710 1.689 1.710
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.677 1.692
acc_transpose_blocks 16440 15.4 0.079 0.081 1.588 1.647
mp_allgather_i34 2055 14.4 0.543 1.622 0.543 1.622
transfer_rs2pw 451 10.6 0.005 0.006 1.372 1.559
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.075 1.530
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.474 1.487
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.366 1.467
mp_waitany 17072 13.8 1.149 1.385 1.149 1.385
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.307 1.317
transfer_pw2rs 451 13.1 0.005 0.005 1.264 1.271
mp_alltoall_z22v 1111 16.6 1.209 1.233 1.209 1.233
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.314000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.727273, yerr=7.349594
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 740.552704E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 937080
MPI messages size (bytes):
total size 523.723932E+09
min size 0.000000E+00
max size 4.537280E+06
average size 558.889250E+03
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 264 2162688
8192 < size <= 32768 304932 8165326848
32768 < size <= 131072 110640 6338641920
131072 < size <= 4194304 489498 400769458320
4194304 < size <= 16777216 24750 108449092400
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66419.
MP_Allreduce 9774 603.
MP_Sync 52
MP_Alltoall 1496 5863162.
MP_SendRecv 5060 43184.
MP_ISendRecv 5060 43184.
MP_Wait 20042
MP_ISend 13376 163145.
MP_IRecv 13376 163145.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.028 66.512 66.512
qs_mol_dyn_low 1 2.0 0.003 0.003 66.275 66.284
qs_forces 11 3.9 0.003 0.003 66.203 66.203
qs_energies 11 4.9 0.002 0.002 62.804 62.808
scf_env_do_scf 11 5.9 0.001 0.001 54.397 54.400
scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 42.490 42.491
velocity_verlet 10 3.0 0.002 0.002 37.875 37.877
dbcsr_multiply_generic 2055 12.4 0.118 0.121 30.802 31.004
qs_scf_new_mos 99 7.5 0.001 0.001 27.740 27.858
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.740 27.858
ot_scf_mini 99 9.5 0.002 0.003 26.046 26.157
multiply_cannon 2055 13.4 0.236 0.249 23.667 24.348
multiply_cannon_loop 2055 14.4 1.423 1.486 22.129 22.687
ot_mini 99 10.5 0.001 0.001 14.890 15.026
multiply_cannon_multrec 24660 15.4 4.109 6.876 13.072 14.181
rebuild_ks_matrix 110 8.3 0.000 0.000 12.059 12.156
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.058 12.155
init_scf_loop 11 6.9 0.000 0.000 11.866 11.867
qs_ot_get_derivative 99 11.5 0.001 0.001 10.728 10.846
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.658 10.743
prepare_preconditioner 11 7.9 0.000 0.000 10.113 10.132
make_preconditioner 11 8.9 0.000 0.000 10.113 10.132
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.358 9.788
dbcsr_mm_accdrv_process 52304 16.0 7.793 9.113 8.807 9.740
sum_up_and_integrate 110 10.3 0.002 0.002 6.305 6.318
integrate_v_rspace 110 11.3 0.003 0.003 6.279 6.291
qs_ot_get_p 110 10.4 0.002 0.002 6.021 6.188
mp_waitall_1 121746 16.5 4.133 5.952 4.133 5.952
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.925 5.933
calculate_rho_elec 110 8.6 0.077 0.081 5.924 5.932
make_m2s 4110 13.4 0.059 0.061 5.446 5.894
make_images 4110 14.4 0.574 0.695 5.306 5.750
init_scf_run 11 5.9 0.000 0.001 5.666 5.666
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.665 5.666
cp_fm_upper_to_full 70 14.2 3.342 4.830 3.342 4.830
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.050 4.146
apply_single 110 13.6 0.000 0.000 4.049 4.146
ot_diis_step 99 11.5 0.011 0.012 4.125 4.125
qs_ot_p2m_diag 48 11.0 0.055 0.064 4.098 4.115
pw_transfer 1331 11.6 0.065 0.072 3.833 3.866
dbcsr_complete_redistribute 325 12.2 0.421 0.457 2.674 3.793
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.726 3.763
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.569 3.625
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.530 3.531
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.386 3.450
grid_integrate_task_list 110 12.3 3.298 3.420 3.298 3.420
density_rs2pw 110 9.6 0.004 0.004 3.051 3.261
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.125 3.233
fft_wrap_pw1pw2_140 451 13.1 0.531 0.544 3.173 3.215
make_images_data 4110 15.4 0.048 0.052 2.659 3.114
wfi_extrapolate 11 7.9 0.001 0.001 3.105 3.106
hybrid_alltoall_any 4261 16.3 0.123 0.463 2.316 3.104
calculate_dm_sparse 110 9.5 0.001 0.001 2.995 3.029
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.984 2.995
cp_fm_diag_elpa_base 48 14.0 2.837 2.898 2.982 2.993
multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.294 2.926
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.903 2.906
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.747 2.839
cp_fm_cholesky_invert 11 10.9 2.818 2.826 2.818 2.826
mp_alltoall_i22 605 13.7 1.638 2.795 1.638 2.795
acc_transpose_blocks 24660 15.4 0.113 0.118 2.423 2.583
fft3d_ps 1111 14.6 1.153 1.194 2.552 2.569
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.512 2.545
multiply_cannon_sync_h2d 24660 15.4 2.390 2.518 2.390 2.518
calculate_first_density_matrix 1 7.0 0.000 0.001 2.463 2.466
grid_collocate_task_list 110 9.6 2.263 2.410 2.263 2.410
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.244 2.245
potential_pw2rs 110 12.3 0.013 0.013 2.101 2.110
mp_alltoall_d11v 2046 13.8 1.792 1.981 1.792 1.981
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.810 1.845
cp_fm_cholesky_decompose 22 10.9 1.790 1.839 1.790 1.839
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.707
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.641 1.652
jit_kernel_multiply 9 15.8 0.665 1.632 0.665 1.632
mp_sum_l 6594 12.7 0.996 1.602 0.996 1.602
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.542 1.558
acc_transpose_blocks_sync 73980 16.4 1.407 1.551 1.407 1.551
transfer_rs2pw 451 10.6 0.005 0.006 1.213 1.449
multiply_cannon_metrocomm4 20550 15.4 0.060 0.062 0.830 1.442
mp_irecv_dv 62702 16.1 0.728 1.358 0.728 1.358
mp_waitany 13376 13.8 1.022 1.342 1.022 1.342
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.512000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=699.818182, yerr=11.722691
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 856.178688E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 197280
MPI messages size (bytes):
total size 339.125567E+09
min size 0.000000E+00
max size 13.107200E+06
average size 1.719006E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 132 4325376
32768 < size <= 131072 88656 11620319232
131072 < size <= 4194304 89424 117209825280
4194304 < size <= 16777216 17616 210291069504
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 7346 33.
MP_Alltoall 8043 263767.
MP_ISend 32836 654203.
MP_IRecv 32836 654587.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66417.
MP_Allreduce 9774 644.
MP_Sync 52
MP_Alltoall 1496 8504061.
MP_SendRecv 3300 54848.
MP_ISendRecv 3300 54848.
MP_Wait 13926
MP_ISend 9240 278857.
MP_IRecv 9240 278857.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.010 0.029 56.699 56.700
qs_mol_dyn_low 1 2.0 0.003 0.003 56.073 56.451
qs_forces 11 3.9 0.003 0.003 55.857 55.858
qs_energies 11 4.9 0.013 0.015 52.190 52.196
scf_env_do_scf 11 5.9 0.000 0.001 43.862 43.862
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.859 35.860
velocity_verlet 10 3.0 0.042 0.133 31.795 31.798
dbcsr_multiply_generic 2055 12.4 0.106 0.108 23.481 23.666
qs_scf_new_mos 99 7.5 0.001 0.001 21.113 21.155
qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.112 21.154
ot_scf_mini 99 9.5 0.002 0.002 19.847 19.871
multiply_cannon 2055 13.4 0.238 0.249 17.805 19.090
multiply_cannon_loop 2055 14.4 0.604 0.626 16.518 16.874
rebuild_ks_matrix 110 8.3 0.000 0.000 11.778 11.801
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.778 11.801
ot_mini 99 10.5 0.001 0.001 10.939 10.955
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.480 10.501
multiply_cannon_multrec 8220 15.4 3.188 4.293 7.683 8.572
init_scf_loop 11 6.9 0.000 0.000 7.957 7.959
mp_waitall_1 103326 16.6 5.966 7.554 5.966 7.554
qs_ot_get_derivative 99 11.5 0.001 0.001 7.250 7.272
sum_up_and_integrate 110 10.3 0.001 0.002 6.303 6.315
prepare_preconditioner 11 7.9 0.000 0.000 6.286 6.289
make_preconditioner 11 8.9 0.000 0.000 6.286 6.289
integrate_v_rspace 110 11.3 0.003 0.003 6.276 6.288
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.049 6.061
calculate_rho_elec 110 8.6 0.112 0.113 6.048 6.061
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.850 5.923
dbcsr_mm_accdrv_process 17442 15.9 3.156 4.142 4.356 5.292
init_scf_run 11 5.9 0.000 0.001 5.175 5.175
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.175 5.175
qs_ot_get_p 110 10.4 0.002 0.002 4.929 4.955
multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.015 4.594
make_m2s 4110 13.4 0.037 0.038 4.284 4.565
make_images 4110 14.4 0.645 0.706 4.154 4.436
pw_transfer 1331 11.6 0.065 0.070 4.161 4.174
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.054 4.070
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.720 3.763
apply_single 110 13.6 0.000 0.000 3.720 3.763
ot_diis_step 99 11.5 0.012 0.012 3.666 3.667
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.513 3.517
fft_wrap_pw1pw2_140 451 13.1 0.717 0.731 3.499 3.513
grid_integrate_task_list 110 12.3 3.373 3.506 3.373 3.506
density_rs2pw 110 9.6 0.004 0.004 3.082 3.290
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.166 3.167
cp_fm_cholesky_invert 11 10.9 3.042 3.046 3.042 3.046
wfi_extrapolate 11 7.9 0.001 0.001 2.749 2.749
hybrid_alltoall_any 4261 16.3 0.199 0.847 2.251 2.714
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.682 2.683
make_images_data 4110 15.4 0.040 0.046 2.301 2.669
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.641 2.648
cp_fm_diag_elpa_base 48 14.0 2.584 2.607 2.639 2.646
fft3d_ps 1111 14.6 1.292 1.302 2.601 2.613
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.581 2.582
calculate_dm_sparse 110 9.5 0.001 0.001 2.486 2.530
grid_collocate_task_list 110 9.6 2.363 2.473 2.363 2.473
multiply_cannon_sync_h2d 8220 15.4 2.372 2.440 2.372 2.440
calculate_first_density_matrix 1 7.0 0.000 0.000 2.329 2.331
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.208 2.222
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.083 2.111
potential_pw2rs 110 12.3 0.015 0.016 2.088 2.091
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.793 1.996
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.951 1.958
mp_alltoall_d11v 2046 13.8 1.666 1.849 1.666 1.849
cp_fm_cholesky_decompose 22 10.9 1.789 1.803 1.789 1.803
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.628 1.630
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.507 1.626
mp_allgather_i34 2055 14.4 0.457 1.568 0.457 1.568
dbcsr_complete_redistribute 325 12.2 0.564 0.594 1.464 1.561
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.425 1.441
acc_transpose_blocks 8220 15.4 0.041 0.042 1.368 1.394
transfer_rs2pw 451 10.6 0.005 0.005 1.134 1.370
qs_create_task_list 11 7.9 0.000 0.001 1.215 1.318
generate_qs_task_list 11 8.9 0.375 0.442 1.214 1.317
mp_waitany 9240 13.8 1.061 1.306 1.061 1.306
multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.790 1.295
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.147 1.163
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.700000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=808.272727, yerr=11.947544
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 1.408066E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 82200
MPI messages size (bytes):
total size 297.640985E+09
min size 0.000000E+00
max size 26.214400E+06
average size 3.620936E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 44 1441792
32768 < size <= 131072 18560 2432696320
131072 < size <= 4194304 54216 84915781632
4194304 < size <= 16777216 0 0
16777216 < size 8808 210291069504
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3462 67098.
MP_Allreduce 9752 812.
MP_Sync 52
MP_Alltoall 1474 16505187.
MP_SendRecv 2310 360267.
MP_ISendRecv 2310 360267.
MP_Wait 5214
MP_ISend 2420 1187840.
MP_IRecv 2420 1187840.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.034 89.519 89.520
qs_mol_dyn_low 1 2.0 0.003 0.003 89.217 89.227
qs_forces 11 3.9 0.003 0.004 89.133 89.134
qs_energies 11 4.9 0.002 0.002 84.969 84.971
scf_env_do_scf 11 5.9 0.000 0.001 74.826 74.827
velocity_verlet 10 3.0 0.002 0.002 57.239 57.247
scf_env_do_scf_inner_loop 99 6.5 0.004 0.007 45.724 45.727
dbcsr_multiply_generic 2055 12.4 0.121 0.125 29.869 29.968
init_scf_loop 11 6.9 0.000 0.000 29.027 29.031
qs_scf_new_mos 99 7.5 0.001 0.001 27.430 27.473
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.429 27.473
prepare_preconditioner 11 7.9 0.000 0.000 26.965 26.976
make_preconditioner 11 8.9 0.000 0.000 26.965 26.976
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.875 26.450
ot_scf_mini 99 9.5 0.002 0.002 25.604 25.642
multiply_cannon 2055 13.4 0.337 0.370 22.678 23.422
multiply_cannon_loop 2055 14.4 0.815 0.824 20.868 21.137
cp_fm_upper_to_full 70 14.2 12.811 18.654 12.811 18.654
ot_mini 99 10.5 0.001 0.001 14.376 14.413
rebuild_ks_matrix 110 8.3 0.000 0.001 14.214 14.265
qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.213 14.265
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.897 12.944
dbcsr_complete_redistribute 325 12.2 1.066 1.084 7.753 11.113
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.716 10.080
multiply_cannon_multrec 8220 15.4 4.055 4.215 9.737 9.843
qs_ot_get_derivative 99 11.5 0.001 0.001 9.712 9.749
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.075 9.401
mp_alltoall_i22 605 13.7 5.718 9.110 5.718 9.110
mp_waitall_1 84994 16.7 7.794 8.696 7.794 8.696
qs_rho_update_rho_low 110 7.6 0.000 0.001 7.642 7.676
calculate_rho_elec 110 8.6 0.222 0.223 7.641 7.675
sum_up_and_integrate 110 10.3 0.002 0.002 7.102 7.113
integrate_v_rspace 110 11.3 0.003 0.003 7.074 7.085
pw_transfer 1331 11.6 0.074 0.075 5.919 5.929
make_m2s 4110 13.4 0.042 0.043 5.391 5.889
qs_ot_get_p 110 10.4 0.002 0.002 5.840 5.889
init_scf_run 11 5.9 0.000 0.001 5.847 5.847
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.846 5.847
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.802 5.812
dbcsr_mm_accdrv_process 11614 15.7 3.888 4.115 5.534 5.731
make_images 4110 14.4 0.883 0.936 5.202 5.699
cp_fm_cholesky_invert 11 10.9 5.473 5.477 5.473 5.477
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.101 5.383
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.801 5.270
apply_single 110 13.6 0.000 0.000 4.800 5.270
fft_wrap_pw1pw2_140 451 13.1 1.366 1.369 5.074 5.087
ot_diis_step 99 11.5 0.015 0.015 4.641 4.641
qs_ot_p2m_diag 48 11.0 0.151 0.156 4.189 4.197
density_rs2pw 110 9.6 0.004 0.004 4.052 4.082
grid_integrate_task_list 110 12.3 3.724 3.822 3.724 3.822
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.680 3.681
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.667 3.667
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.094 3.552
hybrid_alltoall_any 4261 16.3 0.262 0.559 2.884 3.543
fft3d_ps 1111 14.6 1.881 1.891 3.509 3.518
make_images_data 4110 15.4 0.045 0.047 2.815 3.473
wfi_extrapolate 11 7.9 0.001 0.001 3.410 3.410
calculate_dm_sparse 110 9.5 0.001 0.001 3.198 3.229
multiply_cannon_sync_h2d 8220 15.4 3.141 3.156 3.141 3.156
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.070 3.071
cp_fm_diag_elpa_base 48 14.0 2.522 2.734 3.068 3.069
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.970 2.974
grid_collocate_task_list 110 9.6 2.703 2.738 2.703 2.738
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.707 2.726
potential_pw2rs 110 12.3 0.021 0.022 2.517 2.521
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.396 2.414
calculate_first_density_matrix 1 7.0 0.000 0.000 2.317 2.318
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.200 2.264
mp_alltoall_d11v 2046 13.8 2.162 2.257 2.162 2.257
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.102 2.175
cp_fm_cholesky_decompose 22 10.9 2.088 2.098 2.088 2.098
qs_create_task_list 11 7.9 0.001 0.001 1.880 1.928
generate_qs_task_list 11 8.9 0.735 0.788 1.880 1.927
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.916 1.921
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.786 1.819
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.520000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1267.909091, yerr=62.593137
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 634.155008E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009000E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175954870160
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 57905.
MP_Allreduce 11059 797.
MP_Sync 87
MP_Alltoall 2226 2529110.
MP_SendRecv 24320 18752.
MP_ISendRecv 24320 18752.
MP_Wait 42476
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.010 0.030 211.263 211.264
qs_mol_dyn_low 1 2.0 0.003 0.003 210.826 210.840
qs_forces 11 3.9 0.005 0.005 210.736 210.737
qs_energies 11 4.9 0.002 0.003 205.021 205.041
scf_env_do_scf 11 5.9 0.001 0.002 188.189 188.193
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 167.039 167.041
dbcsr_multiply_generic 2507 12.6 0.178 0.182 126.899 127.653
qs_scf_new_mos 117 7.6 0.001 0.001 127.104 127.436
qs_scf_loop_do_ot 117 8.6 0.001 0.001 127.103 127.435
velocity_verlet 10 3.0 0.001 0.002 126.447 126.448
ot_scf_mini 117 9.6 0.003 0.003 120.372 120.710
multiply_cannon 2507 13.6 0.236 0.245 102.196 103.636
multiply_cannon_loop 2507 14.6 2.412 2.467 99.898 101.447
ot_mini 117 10.6 0.001 0.001 67.080 67.422
multiply_cannon_multrec 60168 15.6 31.663 33.876 41.493 44.039
qs_ot_get_derivative 117 11.6 0.001 0.001 42.232 42.541
rebuild_ks_matrix 128 8.3 0.001 0.001 33.865 34.251
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.019 33.865 34.251
mp_waitall_1 267128 16.5 29.871 32.419 29.871 32.419
qs_ot_get_p 128 10.4 0.001 0.002 30.907 31.205
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.395 30.764
multiply_cannon_sync_h2d 60168 15.6 26.156 28.450 26.156 28.450
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.356 25.238
apply_single 128 13.6 0.001 0.001 24.355 25.238
ot_diis_step 117 11.6 0.008 0.008 24.591 24.593
qs_ot_p2m_diag 83 11.4 0.079 0.091 24.095 24.164
cp_dbcsr_syevd 83 12.4 0.005 0.005 21.165 21.166
init_scf_loop 11 6.9 0.000 0.001 21.064 21.065
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.433 20.676
multiply_cannon_metrocomm3 60168 15.6 0.115 0.120 16.507 18.625
cp_fm_diag_elpa 83 13.4 0.000 0.000 18.112 18.143
cp_fm_diag_elpa_base 83 14.4 18.029 18.076 18.107 18.140
prepare_preconditioner 11 7.9 0.000 0.000 16.443 16.490
make_preconditioner 11 8.9 0.000 0.000 16.443 16.490
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.677 15.849
make_m2s 5014 13.6 0.104 0.112 14.012 14.366
sum_up_and_integrate 128 10.3 0.002 0.005 14.280 14.294
integrate_v_rspace 128 11.3 0.003 0.004 14.222 14.236
make_images 5014 14.6 0.399 0.419 13.827 14.194
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.457 13.565
calculate_rho_elec 128 8.7 0.045 0.064 13.456 13.564
init_scf_run 11 5.9 0.000 0.001 12.656 12.657
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.656 12.656
mp_sum_l 7950 12.9 9.432 10.752 9.432 10.752
dbcsr_mm_accdrv_process 124484 16.2 4.767 4.917 9.401 9.895
cp_fm_cholesky_invert 11 10.9 9.453 9.461 9.453 9.461
wfi_extrapolate 11 7.9 0.001 0.001 9.177 9.177
calculate_dm_sparse 128 9.5 0.001 0.001 8.775 8.864
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.312 8.445
qs_ot_get_orbitals 117 10.6 0.001 0.001 8.308 8.390
multiply_cannon_metrocomm1 60168 15.6 0.092 0.096 6.588 8.300
pw_transfer 1547 11.6 0.073 0.093 7.867 8.065
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.667 7.867
make_images_data 5014 15.6 0.066 0.071 6.877 7.821
density_rs2pw 128 9.7 0.006 0.007 7.080 7.503
grid_integrate_task_list 128 12.3 7.046 7.495 7.046 7.495
hybrid_alltoall_any 5200 16.5 0.292 2.261 6.024 7.327
fft_wrap_pw1pw2_140 523 13.2 0.856 0.895 6.638 6.829
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.675 6.687
fft3d_ps 1291 14.7 2.196 2.843 5.676 6.011
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.747 5.861
mp_alltoall_d11v 2415 14.1 4.486 5.402 4.486 5.402
grid_collocate_task_list 128 9.7 4.841 5.343 4.841 5.343
cp_fm_cholesky_decompose 22 10.9 4.769 4.782 4.769 4.782
potential_pw2rs 128 12.3 0.009 0.010 4.742 4.770
mp_sum_d 4467 12.1 3.495 4.293 3.495 4.293
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=211.264000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=599.272727, yerr=6.876718
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.233020E+12 0.0% 0.0% 100.0%
flops max/rank 2.200017E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383904 0.0% 0.0% 100.0%
number of processed stacks 6024768 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1129.7
marketing flops 145.651870E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 842.657792E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2427840
MPI messages size (bytes):
total size 4.132588E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.702167E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 71532 2339635200
32768 < size <= 131072 729952 56049532928
131072 < size <= 4194304 1387568 1410045313024
4194304 < size <= 16777216 155760 1473828901424
16777216 < size 68112 1190343475200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 57636.
MP_Allreduce 11185 956.
MP_Sync 88
MP_Alltoall 1983 5733331.
MP_SendRecv 12126 47072.
MP_ISendRecv 12126 47072.
MP_Wait 26114
MP_ISend 11836 212447.
MP_IRecv 11836 212447.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.012 0.030 211.924 211.925
qs_mol_dyn_low 1 2.0 0.003 0.003 211.551 211.566
qs_forces 11 3.9 0.004 0.005 211.462 211.463
qs_energies 11 4.9 0.002 0.004 204.501 204.516
scf_env_do_scf 11 5.9 0.001 0.002 187.497 187.507
scf_env_do_scf_inner_loop 118 6.6 0.004 0.012 149.298 149.302
velocity_verlet 10 3.0 0.001 0.002 133.388 133.390
qs_scf_new_mos 118 7.6 0.001 0.001 107.615 108.150
qs_scf_loop_do_ot 118 8.6 0.001 0.001 107.614 108.149
dbcsr_multiply_generic 2529 12.6 0.193 0.200 101.735 103.537
ot_scf_mini 118 9.6 0.004 0.004 102.630 103.332
multiply_cannon 2529 13.6 0.509 0.571 78.756 85.092
multiply_cannon_loop 2529 14.6 1.579 1.655 74.910 79.987
ot_mini 118 10.6 0.001 0.001 53.882 54.524
mp_waitall_1 216598 16.6 27.072 41.119 27.072 41.119
init_scf_loop 11 6.9 0.000 0.000 38.095 38.097
multiply_cannon_multrec 30348 15.6 20.663 25.072 31.322 35.969
rebuild_ks_matrix 129 8.3 0.001 0.001 34.070 34.739
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.021 34.069 34.738
prepare_preconditioner 11 7.9 0.000 0.000 33.596 33.662
make_preconditioner 11 8.9 0.000 0.000 33.596 33.662
make_full_inverse_cholesky 11 9.9 0.000 0.000 32.230 32.827
multiply_cannon_metrocomm3 30348 15.6 0.099 0.109 16.970 32.371
qs_ot_get_derivative 118 11.6 0.001 0.002 31.292 31.986
qs_ks_update_qs_env 129 7.6 0.001 0.001 30.705 31.304
qs_ot_get_p 129 10.4 0.001 0.003 30.221 30.879
qs_ot_p2m_diag 84 11.4 0.191 0.220 24.508 24.609
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.519 23.904
apply_single 129 13.6 0.001 0.001 22.519 23.903
cp_dbcsr_syevd 84 12.4 0.006 0.006 23.048 23.050
ot_diis_step 118 11.6 0.014 0.015 22.350 22.352
cp_fm_cholesky_invert 11 10.9 19.990 20.006 19.990 20.006
multiply_cannon_sync_h2d 30348 15.6 17.727 19.891 17.727 19.891
cp_fm_diag_elpa 84 13.4 0.000 0.000 19.158 19.192
cp_fm_diag_elpa_base 84 14.4 18.846 18.980 19.151 19.179
make_m2s 5058 13.6 0.086 0.092 15.571 17.222
make_images 5058 14.6 1.174 1.381 15.353 17.005
sum_up_and_integrate 129 10.3 0.002 0.005 15.489 15.520
integrate_v_rspace 129 11.3 0.003 0.003 15.428 15.462
qs_rho_update_rho_low 129 7.7 0.001 0.001 15.006 15.033
calculate_rho_elec 129 8.7 0.087 0.104 15.005 15.033
qs_ot_get_derivative_diag 78 12.4 0.002 0.003 12.799 13.268
init_scf_run 11 5.9 0.000 0.001 12.067 12.069
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.067 12.068
multiply_cannon_metrocomm4 27819 15.6 0.102 0.117 3.977 11.143
make_images_data 5058 15.6 0.066 0.076 9.026 10.934
mp_irecv_dv 70084 16.3 3.776 10.734 3.776 10.734
dbcsr_mm_accdrv_process 62758 16.2 5.462 6.410 10.133 10.707
hybrid_alltoall_any 5245 16.5 0.352 1.558 7.698 10.292
pw_transfer 1559 11.6 0.085 0.099 9.377 9.441
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.153 9.219
density_rs2pw 129 9.7 0.006 0.006 8.589 8.986
wfi_extrapolate 11 7.9 0.001 0.001 8.889 8.889
cp_fm_cholesky_decompose 22 10.9 8.671 8.758 8.671 8.758
mp_sum_l 8016 12.9 5.609 7.757 5.609 7.757
fft_wrap_pw1pw2_140 527 13.2 0.939 0.965 7.665 7.738
grid_integrate_task_list 129 12.3 7.185 7.643 7.185 7.643
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.762 7.596
calculate_dm_sparse 129 9.5 0.001 0.001 6.664 6.810
fft3d_ps 1301 14.7 2.849 3.041 6.701 6.773
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.200 6.209
qs_ot_get_orbitals 118 10.6 0.001 0.001 5.782 5.885
potential_pw2rs 129 12.3 0.016 0.019 5.827 5.865
mp_alltoall_d11v 2429 14.1 4.658 5.701 4.658 5.701
grid_collocate_task_list 129 9.7 5.052 5.593 5.052 5.593
mp_allgather_i34 2529 14.6 2.354 5.521 2.354 5.521
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.225 5.408
dbcsr_complete_redistribute 397 12.7 0.768 0.865 3.543 4.469
transfer_rs2pw 527 10.6 0.007 0.007 4.000 4.397
mp_sum_d 4511 12.1 2.899 4.251 2.899 4.251
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=211.925000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.636364, yerr=3.255003
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.228655E+12 0.0% 0.0% 100.0%
flops max/rank 2.950886E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806314816 0.0% 0.0% 100.0%
number of processed stacks 4015680 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1694.9
marketing flops 145.646636E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 964.063232E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1051232
MPI messages size (bytes):
total size 2.737039E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.603648E+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 284160 37245419520
131072 < size <= 4194304 665408 1004401590272
4194304 < size <= 16777216 66080 937889582784
16777216 < size 28896 757491302400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4040 57672.
MP_Allreduce 11177 996.
MP_Sync 87
MP_Alltoall 1724 9394160.
MP_SendRecv 7998 75008.
MP_ISendRecv 7998 75008.
MP_Wait 21986
MP_ISend 11836 275177.
MP_IRecv 11836 275177.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.049 0.127 176.255 176.257
qs_mol_dyn_low 1 2.0 0.003 0.003 175.714 175.729
qs_forces 11 3.9 0.004 0.005 175.620 175.623
qs_energies 11 4.9 0.002 0.007 169.116 169.125
scf_env_do_scf 11 5.9 0.001 0.002 153.569 153.571
scf_env_do_scf_inner_loop 118 6.6 0.007 0.020 118.543 118.544
velocity_verlet 10 3.0 0.002 0.002 113.227 113.229
dbcsr_multiply_generic 2527 12.6 0.186 0.191 82.763 83.837
qs_scf_new_mos 118 7.6 0.001 0.001 81.066 81.450
qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.066 81.449
ot_scf_mini 118 9.6 0.004 0.004 76.751 77.127
multiply_cannon 2527 13.6 0.510 0.535 62.875 67.717
multiply_cannon_loop 2527 14.6 1.137 1.214 59.784 62.716
ot_mini 118 10.6 0.001 0.001 42.878 43.262
init_scf_loop 11 6.9 0.001 0.004 34.929 34.930
mp_waitall_1 171878 16.6 24.934 34.140 24.934 34.140
rebuild_ks_matrix 129 8.3 0.001 0.001 30.507 30.952
qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 30.506 30.951
prepare_preconditioner 11 7.9 0.000 0.000 30.897 30.948
make_preconditioner 11 8.9 0.000 0.001 30.897 30.948
make_full_inverse_cholesky 11 9.9 0.000 0.002 28.557 29.928
qs_ks_update_qs_env 129 7.6 0.001 0.001 27.536 27.941
multiply_cannon_multrec 20216 15.6 13.160 15.999 22.577 25.273
multiply_cannon_metrocomm3 20216 15.6 0.061 0.064 15.514 25.074
qs_ot_get_derivative 118 11.6 0.001 0.002 23.186 23.560
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.827 20.839
apply_single 129 13.6 0.001 0.001 19.827 20.838
ot_diis_step 118 11.6 0.018 0.019 19.576 19.576
qs_ot_get_p 129 10.4 0.002 0.003 19.022 19.469
make_m2s 5054 13.6 0.078 0.083 14.813 16.107
make_images 5054 14.6 1.161 1.264 14.574 15.861
multiply_cannon_sync_h2d 20216 15.6 13.803 15.448 13.803 15.448
qs_ot_p2m_diag 83 11.4 0.265 0.273 14.680 14.688
cp_fm_cholesky_invert 11 10.9 14.447 14.455 14.447 14.455
sum_up_and_integrate 129 10.3 0.002 0.003 14.017 14.040
integrate_v_rspace 129 11.3 0.003 0.004 13.957 13.981
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.665 13.707
calculate_rho_elec 129 8.7 0.130 0.144 13.664 13.706
cp_dbcsr_syevd 83 12.4 0.006 0.009 13.629 13.630
make_images_data 5054 15.6 0.064 0.074 8.881 10.562
cp_fm_diag_elpa 83 13.4 0.000 0.001 10.471 10.494
cp_fm_diag_elpa_base 83 14.4 10.058 10.231 10.465 10.487
init_scf_run 11 5.9 0.000 0.001 10.475 10.475
scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.475 10.475
hybrid_alltoall_any 5240 16.5 0.449 2.048 7.758 10.161
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.066 9.360
multiply_cannon_metrocomm4 17689 15.6 0.066 0.075 3.520 9.235
dbcsr_mm_accdrv_process 41830 16.2 5.629 5.945 8.869 9.014
mp_irecv_dv 50625 16.2 3.390 8.977 3.390 8.977
pw_transfer 1559 11.6 0.085 0.103 8.852 8.950
fft_wrap_pw1pw2 1301 12.7 0.010 0.010 8.628 8.732
grid_integrate_task_list 129 12.3 7.333 7.794 7.333 7.794
fft_wrap_pw1pw2_140 527 13.2 1.069 1.107 7.642 7.752
wfi_extrapolate 11 7.9 0.001 0.001 7.465 7.466
cp_fm_cholesky_decompose 22 10.9 7.313 7.370 7.313 7.370
density_rs2pw 129 9.7 0.005 0.006 6.981 7.290
cp_fm_upper_to_full 105 14.8 5.748 7.230 5.748 7.230
dbcsr_complete_redistribute 395 12.7 1.175 1.209 4.532 6.287
fft3d_ps 1301 14.7 2.847 3.076 5.923 6.016
calculate_dm_sparse 129 9.5 0.001 0.001 5.909 6.015
grid_collocate_task_list 129 9.7 5.197 5.561 5.197 5.561
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.463 5.469
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.748 5.440
copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.384 5.131
mp_alltoall_d11v 2423 14.1 4.284 5.130 4.284 5.130
mp_allgather_i34 2527 14.6 1.578 4.949 1.578 4.949
mp_sum_l 8010 12.9 3.249 4.880 3.249 4.880
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.576 4.706
potential_pw2rs 129 12.3 0.021 0.023 4.400 4.414
transfer_fm_to_dbcsr 11 9.9 0.018 0.026 2.320 4.062
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.965 4.002
mp_alltoall_i22 718 14.1 1.929 3.849 1.929 3.849
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.735 3.735
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.257000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=912.272727, yerr=8.180808
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/18/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 4.353788E+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 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 1.142665E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770319E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379241840
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58348.
MP_Allreduce 11057 1083.
MP_Sync 87
MP_Alltoall 1712 12503084.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.032 205.429 205.430
qs_mol_dyn_low 1 2.0 0.003 0.003 205.030 205.044
qs_forces 11 3.9 0.004 0.005 204.912 204.920
qs_energies 11 4.9 0.002 0.003 197.644 197.653
scf_env_do_scf 11 5.9 0.001 0.001 180.120 180.130
velocity_verlet 10 3.0 0.002 0.002 134.893 134.895
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 129.578 129.581
qs_scf_new_mos 117 7.6 0.001 0.001 91.266 91.580
qs_scf_loop_do_ot 117 8.6 0.001 0.001 91.265 91.580
ot_scf_mini 117 9.6 0.003 0.003 86.641 86.931
dbcsr_multiply_generic 2507 12.6 0.192 0.198 82.236 83.047
multiply_cannon 2507 13.6 0.541 0.565 56.265 58.771
multiply_cannon_loop 2507 14.6 1.834 1.919 52.182 54.166
init_scf_loop 11 6.9 0.000 0.000 50.409 50.410
prepare_preconditioner 11 7.9 0.000 0.000 46.116 46.163
make_preconditioner 11 8.9 0.000 0.000 46.116 46.163
make_full_inverse_cholesky 11 9.9 0.012 0.020 39.684 44.721
ot_mini 117 10.6 0.001 0.001 44.429 44.716
multiply_cannon_multrec 30084 15.6 13.762 18.714 26.686 31.234
rebuild_ks_matrix 128 8.3 0.001 0.001 30.500 30.793
qs_ks_build_kohn_sham_matrix 128 9.3 0.050 0.059 30.500 30.793
mp_waitall_1 147882 16.7 18.249 29.095 18.249 29.095
qs_ot_get_p 128 10.4 0.002 0.002 28.175 28.483
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.520 27.782
qs_ot_get_derivative 117 11.6 0.001 0.002 24.776 25.066
qs_ot_p2m_diag 83 11.4 0.343 0.403 23.356 23.407
make_m2s 5014 13.6 0.092 0.097 21.261 22.314
make_images 5014 14.6 1.939 2.162 20.951 22.003
cp_dbcsr_syevd 83 12.4 0.005 0.006 21.840 21.843
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.023 19.570
apply_single 128 13.6 0.001 0.001 19.022 19.570
ot_diis_step 117 11.6 0.018 0.019 19.516 19.518
cp_fm_cholesky_invert 11 10.9 18.514 18.523 18.514 18.523
cp_fm_diag_elpa 83 13.4 0.000 0.000 18.003 18.020
cp_fm_diag_elpa_base 83 14.4 16.939 17.291 17.996 18.011
cp_fm_upper_to_full 105 14.8 11.586 17.082 11.586 17.082
multiply_cannon_metrocomm3 30084 15.6 0.048 0.051 6.108 15.278
sum_up_and_integrate 128 10.3 0.002 0.003 15.012 15.040
integrate_v_rspace 128 11.3 0.003 0.004 14.953 14.982
qs_rho_update_rho_low 128 7.7 0.001 0.001 14.929 14.974
calculate_rho_elec 128 8.7 0.169 0.184 14.928 14.974
dbcsr_complete_redistribute 395 12.7 1.498 1.613 9.480 13.346
make_images_data 5014 15.6 0.064 0.071 11.376 13.273
dbcsr_mm_accdrv_process 62264 16.2 8.319 8.846 12.500 12.998
hybrid_alltoall_any 5200 16.5 0.522 2.173 10.046 12.198
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.937 11.810
init_scf_run 11 5.9 0.000 0.001 11.452 11.453
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.452 11.453
multiply_cannon_sync_h2d 30084 15.6 10.422 11.298 10.422 11.298
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.485 10.702
transfer_fm_to_dbcsr 11 9.9 0.002 0.008 6.409 10.167
pw_transfer 1547 11.6 0.085 0.101 9.964 10.051
fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.738 9.830
mp_alltoall_i22 716 14.1 5.683 9.610 5.683 9.610
cp_fm_cholesky_decompose 22 10.9 9.010 9.099 9.010 9.099
fft_wrap_pw1pw2_140 523 13.2 1.248 1.289 8.444 8.557
density_rs2pw 128 9.7 0.005 0.006 7.949 8.331
wfi_extrapolate 11 7.9 0.001 0.001 8.171 8.171
grid_integrate_task_list 128 12.3 7.496 7.962 7.496 7.962
fft3d_ps 1291 14.7 2.999 3.052 6.791 6.835
calculate_dm_sparse 128 9.5 0.001 0.001 6.316 6.417
mp_alltoall_d11v 2415 14.1 5.401 6.400 5.401 6.400
multiply_cannon_metrocomm4 25070 15.6 0.080 0.088 2.752 6.358
mp_irecv_dv 76098 16.2 2.604 6.096 2.604 6.096
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.674 5.731
grid_collocate_task_list 128 9.7 5.281 5.616 5.281 5.616
potential_pw2rs 128 12.3 0.022 0.023 5.184 5.233
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.734 4.811
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.483 4.591
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.476 4.477
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.378 4.452
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=205.430000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1081.000000, yerr=15.948782
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796564E+12 0.0% 0.0% 100.0%
flops max/rank 5.820057E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499488 0.0% 0.0% 100.0%
number of processed stacks 1944496 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3448.5
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 1.566867E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 238560
MPI messages size (bytes):
total size 1.321104E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.537828E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 112800 59139686400
4194304 < size <= 16777216 104112 545846722560
16777216 < size 20064 716108490000
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8852 52.
MP_Alltoall 9584 804353.
MP_ISend 39716 2104723.
MP_IRecv 39716 2103824.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3989 58388.
MP_Allreduce 11050 1168.
MP_Sync 86
MP_Alltoall 1700 18828174.
MP_SendRecv 3810 122880.
MP_ISendRecv 3810 122880.
MP_Wait 16000
MP_ISend 10600 423612.
MP_IRecv 10600 423612.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.032 190.922 190.923
qs_mol_dyn_low 1 2.0 0.003 0.003 190.512 190.525
qs_forces 11 3.9 0.004 0.004 190.400 190.404
qs_energies 11 4.9 0.003 0.003 182.686 182.694
scf_env_do_scf 11 5.9 0.001 0.001 164.592 164.604
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 123.569 123.570
velocity_verlet 10 3.0 0.002 0.002 122.985 122.989
qs_scf_new_mos 116 7.6 0.001 0.001 84.964 85.049
qs_scf_loop_do_ot 116 8.6 0.001 0.001 84.963 85.048
ot_scf_mini 116 9.6 0.003 0.004 80.523 80.574
dbcsr_multiply_generic 2485 12.5 0.185 0.189 73.028 73.262
multiply_cannon 2485 13.5 0.553 0.583 53.200 57.155
multiply_cannon_loop 2485 14.5 0.799 0.836 50.086 50.825
init_scf_loop 11 6.9 0.000 0.000 40.857 40.859
ot_mini 116 10.6 0.001 0.001 38.879 38.935
prepare_preconditioner 11 7.9 0.000 0.000 36.900 36.924
make_preconditioner 11 8.9 0.000 0.000 36.900 36.924
make_full_inverse_cholesky 11 9.9 0.018 0.025 34.673 34.994
mp_waitall_1 124680 16.7 25.310 31.155 25.310 31.155
rebuild_ks_matrix 127 8.3 0.001 0.001 30.030 30.095
qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.022 30.029 30.095
qs_ot_get_p 127 10.4 0.002 0.002 28.933 29.020
qs_ks_update_qs_env 127 7.6 0.001 0.001 27.275 27.329
qs_ot_p2m_diag 82 11.4 0.489 0.495 24.511 24.536
cp_dbcsr_syevd 82 12.4 0.005 0.005 23.156 23.158
qs_ot_get_derivative 116 11.6 0.002 0.002 22.190 22.247
cp_fm_cholesky_invert 11 10.9 21.350 21.358 21.350 21.358
multiply_cannon_multrec 9940 15.5 10.347 14.460 17.901 20.652
cp_fm_diag_elpa 82 13.4 0.000 0.000 19.500 19.509
cp_fm_diag_elpa_base 82 14.4 19.192 19.330 19.494 19.502
multiply_cannon_metrocomm3 9940 15.5 0.024 0.025 11.882 18.421
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.803 17.094
apply_single 127 13.6 0.001 0.001 16.803 17.093
ot_diis_step 116 11.6 0.020 0.020 16.607 16.608
make_m2s 4970 13.5 0.063 0.069 15.522 16.302
make_images 4970 14.5 2.141 2.543 15.217 15.997
qs_rho_update_rho_low 127 7.7 0.001 0.001 15.280 15.296
calculate_rho_elec 127 8.7 0.251 0.261 15.279 15.295
sum_up_and_integrate 127 10.3 0.002 0.003 15.061 15.113
integrate_v_rspace 127 11.3 0.004 0.004 15.002 15.055
init_scf_run 11 5.9 0.000 0.001 11.052 11.052
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.052 11.052
multiply_cannon_sync_h2d 9940 15.5 10.749 11.035 10.749 11.035
pw_transfer 1535 11.6 0.085 0.095 10.537 10.593
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 10.316 10.377
make_images_data 4970 15.5 0.053 0.065 8.711 10.032
cp_fm_cholesky_decompose 22 10.9 9.684 9.844 9.684 9.844
hybrid_alltoall_any 5155 16.4 0.832 3.743 8.372 9.362
fft_wrap_pw1pw2_140 519 13.2 1.663 1.696 8.856 8.926
qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.818 8.856
density_rs2pw 127 9.7 0.005 0.005 7.906 8.235
grid_integrate_task_list 127 12.3 7.685 8.048 7.685 8.048
wfi_extrapolate 11 7.9 0.001 0.001 7.929 7.929
dbcsr_mm_accdrv_process 20590 16.1 3.113 4.450 7.209 7.918
multiply_cannon_metrocomm1 9940 15.5 0.030 0.030 5.001 7.599
fft3d_ps 1281 14.7 3.115 3.225 6.805 6.843
mp_alltoall_d11v 2401 14.1 5.361 6.265 5.361 6.265
dbcsr_complete_redistribute 393 12.7 2.113 2.247 5.770 6.235
calculate_dm_sparse 127 9.5 0.001 0.001 6.107 6.179
grid_collocate_task_list 127 9.7 5.530 5.834 5.530 5.834
qs_energies_init_hamiltonians 11 5.9 0.001 0.004 5.309 5.310
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.250 5.269
potential_pw2rs 127 12.3 0.026 0.027 5.090 5.117
mp_allgather_i34 2485 14.5 1.323 4.531 1.323 4.531
copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.698 4.093
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.027 4.069
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.855 3.937
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.595 3.909
copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.784 3.877
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=190.923000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1489.181818, yerr=18.398706
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456868864 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1967095021568 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 1992007581696 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753954734080 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 11613074706432 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176888320 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176888320 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911117062144 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.237301E+12 0.0% 0.0% 100.0%
flops max/rank 11.786605E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806449600 0.0% 0.0% 100.0%
number of processed stacks 1981024 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3435.8
marketing flops 145.655226E+12
-------------------------------------------------------------------------------
# multiplications 2531
max memory usage/rank 3.165299E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 101240
MPI messages size (bytes):
total size 1.145036E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.310119E+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 45728 35500589056
4194304 < size <= 16777216 44720 382939955200
16777216 < size 10176 726592330608
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4080 58046.
MP_Allreduce 11277 1498.
MP_Sync 87
MP_Alltoall 1724 36993608.
MP_SendRecv 1806 218624.
MP_ISendRecv 1806 218624.
MP_Wait 9876
MP_ISend 6456 1080169.
MP_IRecv 6456 1080169.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.030 0.051 297.886 297.888
qs_mol_dyn_low 1 2.0 0.003 0.003 297.085 297.345
qs_forces 11 3.9 0.004 0.005 296.947 296.950
qs_energies 11 4.9 0.002 0.002 288.011 288.014
scf_env_do_scf 11 5.9 0.001 0.001 265.249 265.258
velocity_verlet 10 3.0 0.002 0.002 215.246 215.254
scf_env_do_scf_inner_loop 118 6.6 0.005 0.012 139.423 139.425
init_scf_loop 11 6.9 0.000 0.000 125.548 125.552
prepare_preconditioner 11 7.9 0.000 0.000 120.588 120.606
make_preconditioner 11 8.9 0.000 0.000 120.588 120.606
make_full_inverse_cholesky 11 9.9 0.038 0.039 96.601 117.729
qs_scf_new_mos 118 7.6 0.001 0.001 93.385 93.460
qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.384 93.459
ot_scf_mini 118 9.6 0.004 0.004 88.420 88.449
dbcsr_multiply_generic 2531 12.6 0.218 0.228 83.227 83.557
cp_fm_upper_to_full 105 14.8 52.728 75.702 52.728 75.702
multiply_cannon 2531 13.6 0.677 0.725 59.456 61.336
multiply_cannon_loop 2531 14.6 1.058 1.088 55.291 56.258
ot_mini 118 10.6 0.001 0.001 44.952 44.995
dbcsr_complete_redistribute 395 12.7 4.007 4.056 30.087 43.059
copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.490 39.455
transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.945 36.831
rebuild_ks_matrix 129 8.3 0.001 0.001 35.588 35.643
qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 35.588 35.643
mp_alltoall_i22 718 14.1 21.722 34.559 21.722 34.559
cp_fm_cholesky_invert 11 10.9 34.216 34.223 34.216 34.223
qs_ks_update_qs_env 129 7.6 0.001 0.001 33.065 33.127
mp_waitall_1 104660 16.8 28.443 32.758 28.443 32.758
qs_ot_get_p 129 10.4 0.002 0.002 27.976 28.069
qs_ot_get_derivative 118 11.6 0.002 0.002 25.193 25.220
qs_ot_p2m_diag 83 11.4 0.880 0.886 23.648 23.673
cp_dbcsr_syevd 83 12.4 0.006 0.006 21.827 21.828
make_m2s 5062 13.6 0.074 0.076 19.023 20.509
make_images 5062 14.6 3.083 3.264 18.537 20.023
multiply_cannon_metrocomm3 10124 15.6 0.025 0.025 18.958 19.901
ot_diis_step 118 11.6 0.022 0.023 19.718 19.718
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 18.942 19.124
apply_single 129 13.6 0.001 0.001 18.942 19.124
cp_fm_diag_elpa 83 13.4 0.000 0.000 18.495 18.496
cp_fm_diag_elpa_base 83 14.4 14.074 15.680 18.489 18.490
multiply_cannon_multrec 10124 15.6 10.419 12.243 18.273 18.336
qs_rho_update_rho_low 129 7.7 0.001 0.001 17.798 17.811
calculate_rho_elec 129 8.7 0.481 0.482 17.797 17.811
sum_up_and_integrate 129 10.3 0.002 0.002 16.915 17.007
integrate_v_rspace 129 11.3 0.004 0.004 16.852 16.944
multiply_cannon_sync_h2d 10124 15.6 14.412 14.444 14.412 14.444
pw_transfer 1559 11.6 0.096 0.097 13.689 13.699
fft_wrap_pw1pw2 1301 12.7 0.012 0.012 13.450 13.459
hybrid_alltoall_any 5248 16.5 1.322 3.077 10.903 13.358
make_images_data 5062 15.6 0.063 0.068 10.705 12.978
init_scf_run 11 5.9 0.000 0.001 12.359 12.360
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.359 12.360
fft_wrap_pw1pw2_140 527 13.2 3.223 3.250 11.884 11.895
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.836 9.852
dbcsr_mm_accdrv_process 20942 16.1 4.256 6.194 7.602 9.496
cp_fm_cholesky_decompose 22 10.9 9.470 9.493 9.470 9.493
wfi_extrapolate 11 7.9 0.001 0.001 9.204 9.205
grid_integrate_task_list 129 12.3 8.619 8.811 8.619 8.811
density_rs2pw 129 9.7 0.005 0.005 8.686 8.732
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.242 8.243
fft3d_ps 1301 14.7 3.998 4.015 7.895 7.913
mp_alltoall_d11v 2423 14.1 7.218 7.347 7.218 7.347
calculate_dm_sparse 129 9.5 0.001 0.001 6.831 6.863
grid_collocate_task_list 129 9.7 6.466 6.539 6.466 6.539
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.452 6.483
copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.268 6.331
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=297.888000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2848.545455, yerr=170.083062
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 1.260585E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 458208
MPI messages size (bytes):
total size 3.456111E+12
min size 0.000000E+00
max size 18.735064E+06
average size 7.542668E+06
MPI breakdown and total messages size (bytes):
size <= 128 112896 0
128 < size <= 8192 0 0
8192 < size <= 32768 224 5687808
32768 < size <= 131072 10528 813356544
131072 < size <= 4194304 36422 76284728544
4194304 < size <= 16777216 294266 3312457683808
16777216 < size 3872 66548597808
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 255646.
MP_Allreduce 3139 6114.
MP_Sync 4
MP_Alltoall 54
MP_SendRecv 285 19200.
MP_ISendRecv 285 19200.
MP_Wait 1017
MP_ISend 642 197829.
MP_IRecv 642 197607.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.013 0.050 85.053 85.073
qs_energies 1 2.0 0.000 0.000 84.554 84.567
ls_scf 1 3.0 0.000 0.000 83.659 83.672
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.519 72.690
multiply_cannon 111 7.7 0.017 0.020 55.814 57.266
multiply_cannon_loop 111 8.7 0.228 0.241 52.401 53.843
ls_scf_main 1 4.0 0.000 0.000 52.452 52.453
density_matrix_trs4 2 5.0 0.002 0.003 46.924 46.991
ls_scf_init_scf 1 4.0 0.000 0.000 28.193 28.194
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.060 27.119
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 24.925 24.942
mp_waitall_1 11031 10.9 22.404 24.376 22.404 24.376
multiply_cannon_multrec 2664 9.7 8.140 8.908 15.633 17.476
multiply_cannon_sync_h2d 2664 9.7 13.493 15.324 13.493 15.324
make_m2s 222 7.7 0.008 0.011 13.119 13.592
make_images 222 8.7 0.098 0.109 13.097 13.573
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.621 11.909
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.447 8.272
make_images_data 222 9.7 0.004 0.005 7.667 8.249
hybrid_alltoall_any 227 10.6 0.216 1.844 6.597 8.160
dbcsr_mm_accdrv_process 4760 10.4 0.585 0.689 7.113 8.149
dbcsr_mm_accdrv_process_sort 4760 11.4 6.329 7.297 6.329 7.297
calculate_norms 4752 9.8 5.506 6.135 5.506 6.135
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.011 5.142
mp_sum_l 887 5.1 3.047 4.266 3.047 4.266
make_images_sizes 222 9.7 0.000 0.000 0.770 3.573
mp_alltoall_i44 222 10.7 0.770 3.573 0.770 3.573
multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.037 3.374
mp_irecv_dv 6231 10.9 2.020 3.348 2.020 3.348
arnoldi_extremal 4 6.8 0.000 0.000 3.321 3.342
arnoldi_normal_ev 4 7.8 0.001 0.003 3.321 3.342
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.280 3.309
build_subspace 16 8.4 0.009 0.012 3.230 3.232
ls_scf_post 1 4.0 0.000 0.000 3.014 3.027
ls_scf_store_result 1 5.0 0.000 0.000 2.844 2.876
dbcsr_special_finalize 555 9.7 0.005 0.006 2.329 2.806
dbcsr_merge_single_wm 555 10.7 0.463 0.568 2.321 2.798
dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.379 2.648
make_images_pack 222 9.7 2.206 2.639 2.208 2.641
dbcsr_matrix_vector_mult_local 304 10.0 2.076 2.525 2.079 2.527
dbcsr_sort_data 658 11.4 2.116 2.518 2.116 2.518
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.308 2.401
buffer_matrices_ensure_size 222 8.7 1.756 2.019 1.756 2.019
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.769 1.770
rebuild_ks_matrix 3 7.3 0.000 0.000 1.760 1.760
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.760 1.760
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.073000, 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/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 2.139451E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 106560
MPI messages size (bytes):
total size 2.699093E+12
min size 0.000000E+00
max size 72.286792E+06
average size 25.329324E+06
MPI breakdown and total messages size (bytes):
size <= 128 23040 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 3264 325830144
131072 < size <= 4194304 5280 3328561104
4194304 < size <= 16777216 12709 156766962056
16777216 < size 62267 2538670978840
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266673.
MP_Allreduce 3138 10075.
MP_Sync 4
MP_Alltoall 47 15335933.
MP_SendRecv 141 57600.
MP_ISendRecv 141 57600.
MP_Wait 687
MP_ISend 462 414589.
MP_IRecv 462 413870.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.039 90.571 90.571
qs_energies 1 2.0 0.000 0.000 90.135 90.138
ls_scf 1 3.0 0.000 0.000 88.797 88.801
dbcsr_multiply_generic 111 6.7 0.015 0.016 74.854 75.147
multiply_cannon 111 7.7 0.026 0.038 52.868 57.856
ls_scf_main 1 4.0 0.000 0.000 55.062 55.067
multiply_cannon_loop 111 8.7 0.135 0.146 49.992 53.480
density_matrix_trs4 2 5.0 0.002 0.003 49.315 49.587
ls_scf_init_scf 1 4.0 0.000 0.000 29.993 29.995
mp_waitall_1 9105 10.9 20.897 29.799 20.897 29.799
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.769 28.877
multiply_cannon_multrec 1332 9.7 13.316 17.038 22.710 27.575
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.394 26.407
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.469 20.245
make_m2s 222 7.7 0.006 0.007 15.310 15.941
make_images 222 8.7 1.370 1.696 15.280 15.911
dbcsr_mm_accdrv_process 4041 10.4 0.333 0.503 8.989 10.580
dbcsr_mm_accdrv_process_sort 4041 11.4 8.509 10.051 8.509 10.051
make_images_data 222 9.7 0.004 0.005 8.918 9.792
hybrid_alltoall_any 227 10.6 0.544 2.551 8.226 9.713
mp_sum_l 887 5.1 5.208 8.445 5.208 8.445
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.213 7.738
mp_irecv_dv 3311 11.0 3.193 7.685 3.193 7.685
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.948 6.723
calculate_norms 2376 9.8 6.044 6.621 6.044 6.621
multiply_cannon_sync_h2d 1332 9.7 4.899 6.214 4.899 6.214
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.985 5.171
arnoldi_extremal 4 6.8 0.000 0.000 4.683 4.701
arnoldi_normal_ev 4 7.8 0.001 0.005 4.683 4.701
build_subspace 16 8.4 0.014 0.021 4.428 4.431
ls_scf_post 1 4.0 0.000 0.000 3.742 3.746
ls_scf_store_result 1 5.0 0.000 0.000 3.427 3.562
dbcsr_matrix_vector_mult 304 9.0 0.010 0.023 3.153 3.388
dbcsr_matrix_vector_mult_local 304 10.0 2.740 3.225 2.742 3.227
mp_allgather_i34 111 8.7 0.863 3.161 0.863 3.161
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.609 2.689
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.156 2.591
dbcsr_data_new 4174 10.1 2.116 2.404 2.116 2.404
make_images_pack 222 9.7 1.821 2.131 1.823 2.133
dbcsr_sort_data 436 11.2 1.842 2.087 1.842 2.087
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.875 1.877
rebuild_ks_matrix 3 7.3 0.000 0.000 1.862 1.864
qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.013 1.862 1.864
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.571000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1758.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 2.920010E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 46176
MPI messages size (bytes):
total size 1.924064E+12
min size 0.000000E+00
max size 108.059888E+06
average size 41.668048E+06
MPI breakdown and total messages size (bytes):
size <= 128 9984 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 3328 1170063360
4194304 < size <= 16777216 1870 19378539600
16777216 < size 30994 1903514987232
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265448.
MP_Allreduce 3138 10896.
MP_Sync 4
MP_Alltoall 47 23526250.
MP_SendRecv 93 57600.
MP_ISendRecv 93 57600.
MP_Wait 639
MP_ISend 462 560046.
MP_IRecv 462 560662.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.038 93.244 93.245
qs_energies 1 2.0 0.000 0.000 92.715 92.719
ls_scf 1 3.0 0.000 0.000 91.286 91.291
dbcsr_multiply_generic 111 6.7 0.015 0.016 75.965 76.230
ls_scf_main 1 4.0 0.000 0.000 56.947 56.951
multiply_cannon 111 7.7 0.030 0.069 52.550 56.680
multiply_cannon_loop 111 8.7 0.116 0.129 49.771 53.873
density_matrix_trs4 2 5.0 0.002 0.003 51.024 51.239
mp_waitall_1 7281 11.0 24.041 34.342 24.041 34.342
ls_scf_init_scf 1 4.0 0.000 0.000 30.667 30.671
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.470 29.547
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.099 27.115
multiply_cannon_multrec 888 9.7 12.687 15.483 21.346 24.469
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.408 24.024
make_m2s 222 7.7 0.006 0.007 16.515 17.274
make_images 222 8.7 1.584 1.846 16.477 17.234
make_images_data 222 9.7 0.004 0.004 9.710 10.730
hybrid_alltoall_any 227 10.6 0.640 2.922 9.198 10.397
dbcsr_mm_accdrv_process 3754 10.4 0.309 0.486 8.190 9.417
mp_sum_l 887 5.1 5.212 9.310 5.212 9.310
dbcsr_mm_accdrv_process_sort 3754 11.4 7.757 8.932 7.757 8.932
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.461 7.600
mp_irecv_dv 2335 11.1 2.444 7.546 2.444 7.546
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.045 7.442
multiply_cannon_sync_h2d 888 9.7 6.181 7.315 6.181 7.315
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.557 6.763
arnoldi_extremal 4 6.8 0.000 0.000 5.135 5.156
arnoldi_normal_ev 4 7.8 0.001 0.005 5.135 5.155
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.767 5.004
build_subspace 16 8.4 0.014 0.020 4.823 4.830
calculate_norms 1584 9.8 4.350 4.771 4.350 4.771
mp_allgather_i34 111 8.7 0.901 3.850 0.901 3.850
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.445 3.771
ls_scf_post 1 4.0 0.000 0.000 3.672 3.677
dbcsr_matrix_vector_mult_local 304 10.0 3.019 3.585 3.021 3.586
ls_scf_store_result 1 5.0 0.000 0.000 3.421 3.500
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.854 2.954
dbcsr_data_new 4116 9.9 2.108 2.463 2.108 2.463
dbcsr_sort_data 325 11.1 1.897 2.149 1.897 2.149
make_images_sizes 222 9.7 0.000 0.000 0.938 2.077
mp_alltoall_i44 222 10.7 0.937 2.077 0.937 2.077
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.903 1.905
dbcsr_finalize 304 7.8 0.026 0.032 1.599 1.898
rebuild_ks_matrix 3 7.3 0.000 0.000 1.886 1.887
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.885 1.887
make_images_pack 222 9.7 1.625 1.876 1.628 1.879
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.245000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2287.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 3.332395E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 50616
MPI messages size (bytes):
total size 1.536549E+12
min size 0.000000E+00
max size 72.286792E+06
average size 30.356986E+06
MPI breakdown and total messages size (bytes):
size <= 128 10368 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 1056 104411904
131072 < size <= 4194304 3168 831638784
4194304 < size <= 16777216 3103 33613273640
16777216 < size 32921 1501999894888
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266673.
MP_Allreduce 3138 13030.
MP_Sync 4
MP_Alltoall 47 30278988.
MP_SendRecv 69 86400.
MP_ISendRecv 69 86400.
MP_Wait 531
MP_ISend 378 823502.
MP_IRecv 378 823753.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.056 0.120 98.408 98.413
qs_energies 1 2.0 0.002 0.015 97.619 97.699
ls_scf 1 3.0 0.002 0.013 95.933 95.999
dbcsr_multiply_generic 111 6.7 0.016 0.017 79.239 79.562
ls_scf_main 1 4.0 0.004 0.041 59.549 59.551
multiply_cannon 111 7.7 0.052 0.178 51.907 56.353
density_matrix_trs4 2 5.0 0.003 0.017 53.363 53.485
multiply_cannon_loop 111 8.7 0.154 0.169 46.880 50.497
ls_scf_init_scf 1 4.0 0.000 0.003 33.070 33.072
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.545 31.632
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.061 29.074
mp_waitall_1 6369 11.0 22.950 28.541 22.950 28.541
multiply_cannon_multrec 1332 9.7 14.117 17.257 22.134 24.531
make_m2s 222 7.7 0.007 0.008 21.246 22.680
make_images 222 8.7 3.144 3.600 21.196 22.632
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.238 17.601
make_images_data 222 9.7 0.004 0.004 11.840 13.536
hybrid_alltoall_any 227 10.6 0.797 3.795 11.216 12.848
dbcsr_mm_accdrv_process 3641 10.4 0.291 0.500 7.650 9.179
mp_sum_l 887 5.1 4.564 8.734 4.564 8.734
dbcsr_mm_accdrv_process_sort 3641 11.4 7.200 8.679 7.200 8.679
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.497 6.933
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.099 6.051
mp_irecv_dv 3229 10.9 2.076 5.970 2.076 5.970
multiply_cannon_sync_h2d 1332 9.7 5.435 5.840 5.435 5.840
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.702 5.324
arnoldi_extremal 4 6.8 0.000 0.000 5.260 5.275
arnoldi_normal_ev 4 7.8 0.001 0.005 5.260 5.274
build_subspace 16 8.4 0.014 0.021 4.926 4.933
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.586 4.764
calculate_norms 2376 9.8 4.162 4.503 4.162 4.503
mp_allgather_i34 111 8.7 2.143 4.449 2.143 4.449
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.610 3.900
dbcsr_matrix_vector_mult_local 304 10.0 3.192 3.685 3.194 3.687
dbcsr_sort_data 658 11.4 3.068 3.427 3.068 3.427
ls_scf_post 1 4.0 0.005 0.041 3.313 3.369
dbcsr_special_finalize 555 9.7 0.006 0.007 2.823 3.240
dbcsr_merge_single_wm 555 10.7 0.538 0.660 2.815 3.232
ls_scf_store_result 1 5.0 0.000 0.000 3.005 3.100
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.034 3.076
dbcsr_data_release 10477 10.7 1.587 2.379 1.587 2.379
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.162 2.165
rebuild_ks_matrix 3 7.3 0.000 0.000 2.139 2.142
qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.040 2.139 2.141
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.413000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2709.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 4.760846E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 10656
MPI messages size (bytes):
total size 1.149035E+12
min size 0.000000E+00
max size 203.538048E+06
average size 107.829832E+06
MPI breakdown and total messages size (bytes):
size <= 128 2304 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 768 702038016
4194304 < size <= 16777216 0 0
16777216 < size 7584 1148332810224
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 2 12.
MP_Allreduce 705 128.
MP_Alltoall 310 12920694.
MP_ISend 1776 40180424.
MP_IRecv 1776 40465030.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265536.
MP_Allreduce 3129 15263.
MP_Sync 4
MP_Alltoall 47 46208988.
MP_SendRecv 45 115200.
MP_ISendRecv 45 115200.
MP_Wait 528
MP_ISend 420 924980.
MP_IRecv 420 924528.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.056 0.081 91.966 91.967
qs_energies 1 2.0 0.000 0.000 91.164 91.165
ls_scf 1 3.0 0.000 0.000 89.186 89.189
dbcsr_multiply_generic 111 6.7 0.017 0.018 70.548 70.779
ls_scf_main 1 4.0 0.000 0.000 56.324 56.337
multiply_cannon 111 7.7 0.084 0.146 52.507 55.541
multiply_cannon_loop 111 8.7 0.088 0.093 49.973 51.133
density_matrix_trs4 2 5.0 0.002 0.003 49.375 49.450
ls_scf_init_scf 1 4.0 0.000 0.000 29.445 29.449
mp_waitall_1 5436 11.0 24.155 28.550 24.155 28.550
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.154 28.191
matrix_sqrt_Newton_Schulz 2 6.5 0.008 0.013 26.017 26.030
multiply_cannon_multrec 444 9.7 13.730 16.368 20.894 22.060
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.800 15.454
make_m2s 222 7.7 0.005 0.005 13.368 14.280
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.035 14.240
make_images 222 8.7 2.039 2.470 13.301 14.211
make_images_data 222 9.7 0.003 0.004 8.136 9.565
hybrid_alltoall_any 227 10.6 0.801 3.813 8.092 9.333
multiply_cannon_sync_h2d 444 9.7 6.780 8.174 6.780 8.174
dbcsr_mm_accdrv_process 3003 10.4 0.350 0.400 6.859 7.995
dbcsr_mm_accdrv_process_sort 3003 11.4 6.498 7.598 6.498 7.598
arnoldi_extremal 4 6.8 0.000 0.000 5.883 5.903
arnoldi_normal_ev 4 7.8 0.004 0.012 5.883 5.903
build_subspace 16 8.4 0.015 0.020 5.481 5.490
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.388 4.641
dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.201 4.404
mp_sum_l 887 5.1 2.675 4.403 2.675 4.403
dbcsr_matrix_vector_mult_local 304 10.0 3.706 4.186 3.708 4.188
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.509 3.734
mp_irecv_dv 1241 11.2 1.496 3.702 1.496 3.702
calculate_norms 792 9.8 3.612 3.690 3.612 3.690
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.531 3.590
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.872 3.563
mp_allgather_i34 111 8.7 1.116 3.510 1.116 3.510
ls_scf_post 1 4.0 0.000 0.000 3.417 3.419
make_images_sizes 222 9.7 0.000 0.000 0.841 3.234
mp_alltoall_i44 222 10.7 0.841 3.234 0.841 3.234
ls_scf_store_result 1 5.0 0.000 0.000 3.184 3.218
dbcsr_finalize 304 7.8 0.062 0.076 2.202 2.293
dbcsr_data_new 4608 9.7 1.789 2.255 1.789 2.255
dbcsr_merge_all 275 8.9 0.479 0.530 2.060 2.138
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.077 2.079
rebuild_ks_matrix 3 7.3 0.000 0.000 2.044 2.047
qs_ks_build_kohn_sham_matrix 3 8.3 0.014 0.016 2.044 2.047
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.961 1.961
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.967000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3716.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_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 8.879464E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 4440
MPI messages size (bytes):
total size 770.525954E+09
min size 0.000000E+00
max size 399.069120E+06
average size 173.541888E+06
MPI breakdown and total messages size (bytes):
size <= 128 640 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 640 468025344
4194304 < size <= 16777216 0 0
16777216 < size 3160 770057961712
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 284089.
MP_Allreduce 3123 21388.
MP_Sync 4
MP_Alltoall 47 88727262.
MP_SendRecv 42 732600.
MP_ISendRecv 42 732600.
MP_Wait 267
MP_ISend 180 3337386.
MP_IRecv 180 3339494.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.071 0.088 106.120 106.121
qs_energies 1 2.0 0.000 0.000 104.777 104.782
ls_scf 1 3.0 0.000 0.000 101.767 101.772
dbcsr_multiply_generic 111 6.7 0.024 0.026 74.485 74.653
ls_scf_main 1 4.0 0.000 0.000 63.919 63.919
density_matrix_trs4 2 5.0 0.002 0.003 54.724 54.786
multiply_cannon 111 7.7 0.133 0.221 47.946 50.177
multiply_cannon_loop 111 8.7 0.097 0.099 45.008 45.276
ls_scf_init_scf 1 4.0 0.000 0.000 34.057 34.058
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.429 32.447
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.640 29.647
mp_waitall_1 4527 11.1 21.576 25.258 21.576 25.258
make_m2s 222 7.7 0.005 0.005 22.903 23.934
make_images 222 8.7 3.579 3.886 22.795 23.824
multiply_cannon_multrec 444 9.7 17.800 18.397 22.501 23.071
hybrid_alltoall_any 227 10.6 1.655 3.624 12.902 15.856
make_images_data 222 9.7 0.003 0.004 13.197 15.374
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.783 10.258
multiply_cannon_sync_h2d 444 9.7 8.790 8.850 8.790 8.850
arnoldi_extremal 4 6.8 0.000 0.000 7.796 7.806
arnoldi_normal_ev 4 7.8 0.003 0.009 7.796 7.806
build_subspace 16 8.4 0.026 0.036 7.243 7.255
dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.697 5.797
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.312 5.405
dbcsr_matrix_vector_mult_local 304 10.0 5.084 5.397 5.086 5.399
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.847 5.112
dbcsr_mm_accdrv_process 1814 10.4 0.267 0.360 4.518 4.640
dbcsr_mm_accdrv_process_sort 1814 11.4 4.182 4.311 4.182 4.311
make_images_sizes 222 9.7 0.000 0.000 1.558 3.897
mp_alltoall_i44 222 10.7 1.558 3.897 1.558 3.897
ls_scf_post 1 4.0 0.000 0.000 3.791 3.797
ls_scf_store_result 1 5.0 0.000 0.000 3.515 3.551
calculate_norms 792 9.8 3.237 3.324 3.237 3.324
mp_allgather_i34 111 8.7 1.050 3.220 1.050 3.220
dbcsr_finalize 304 7.8 0.082 0.089 3.084 3.181
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.979 2.979
dbcsr_merge_all 275 8.9 0.885 0.919 2.867 2.959
dbcsr_complete_redistribute 5 7.6 1.462 1.506 2.839 2.950
matrix_ls_to_qs 2 6.0 0.000 0.000 2.457 2.570
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.559 2.561
dbcsr_sort_data 325 11.1 2.443 2.514 2.443 2.514
rebuild_ks_matrix 3 7.3 0.000 0.000 2.492 2.494
qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.492 2.494
dbcsr_data_new 6591 9.6 1.884 2.420 1.884 2.420
dbcsr_new_transposed 4 7.5 0.256 0.282 2.389 2.399
dbcsr_frobenius_norm 74 6.6 2.055 2.133 2.192 2.227
dbcsr_add_d 103 6.2 0.000 0.000 2.135 2.220
dbcsr_add_anytype 103 7.2 0.859 0.893 2.135 2.220
mp_alltoall_d11v 48 9.2 2.145 2.186 2.145 2.186
dbcsr_data_release 12724 10.6 1.979 2.171 1.979 2.171
dbcsr_redistribute 4 8.5 1.367 1.416 2.106 2.127
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.121000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7079.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbd14a5fe6b002419d127c8ec63e3062d934e058_performance_tests/27/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0%
flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0%
flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0%
flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0%
flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0%
flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0%
flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0%
flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0%
flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0%
flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0%
flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0%
flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0%
flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 383.054662E+12 0.0% 0.0% 100.0%
flops max/rank 733.641090E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 26899403712 0.0% 0.0% 100.0%
number of processed stacks 118860288 0.0% 0.0% 100.0%
average stack size 0.0 0.0 226.3
marketing flops 780.439111E+12
-------------------------------------------------------------------------------
# multiplications 1445
max memory usage/rank 594.137088E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 102097920
MPI messages size (bytes):
total size 37.227590E+12
min size 0.000000E+00
max size 4.551360E+06
average size 364.626312E+03
MPI breakdown and total messages size (bytes):
size <= 128 731472 0
128 < size <= 8192 11922720 97670922240
8192 < size <= 32768 24718992 614677610496
32768 < size <= 131072 20000256 1970081366016
131072 < size <= 4194304 42515668 24886801223040
4194304 < size <= 16777216 2208812 9656099886720
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4640 78072.
MP_Allreduce 13232 2081.
MP_Sync 1064
MP_Alltoall 2588 1232397663.
MP_SendRecv 168740 11136.
MP_ISendRecv 92040 11136.
MP_Wait 102830
MP_comm_split 40
MP_ISend 26090 85106.
MP_IRecv 37890 59644.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.068 0.197 285.262 285.271
qs_mol_dyn_low 1 2.0 0.005 0.028 283.870 283.958
qs_forces 5 3.8 0.006 0.045 283.734 283.742
qs_energies 5 4.8 0.007 0.055 280.344 280.379
scf_env_do_scf 5 5.8 0.001 0.013 264.342 264.345
scf_env_do_scf_inner_loop 105 6.6 0.003 0.015 230.450 230.461
qs_scf_new_mos 105 7.6 0.000 0.001 181.089 181.335
qs_scf_loop_do_ot 105 8.6 0.001 0.001 181.088 181.334
ot_scf_mini 105 9.6 0.003 0.004 170.965 171.172
dbcsr_multiply_generic 1445 12.2 0.134 0.142 137.540 138.098
multiply_cannon 1445 13.2 0.275 0.285 116.309 118.338
velocity_verlet 4 3.0 0.003 0.021 118.179 118.184
multiply_cannon_loop 1445 14.2 2.843 2.984 113.852 115.548
qs_ot_get_p 112 10.4 0.001 0.002 77.723 77.987
qs_ot_p2m_diag 40 11.0 0.020 0.031 65.223 65.322
ot_mini 105 10.6 0.003 0.032 62.504 62.629
cp_dbcsr_syevd 40 12.0 0.002 0.012 61.687 61.689
cp_fm_syevd 40 13.0 0.001 0.023 55.604 55.762
cp_fm_redistribute_end 40 14.0 25.017 49.903 25.028 49.909
cp_fm_syevd_base 40 14.0 24.864 49.750 24.864 49.750
mp_waitall_1 488190 16.1 39.124 47.027 39.124 47.027
multiply_cannon_multrec 69360 15.2 29.442 34.429 39.639 45.262
qs_ot_get_derivative 55 11.6 0.001 0.001 40.665 40.794
multiply_cannon_metrocomm3 69360 15.2 0.199 0.207 26.669 36.863
init_scf_loop 7 6.6 0.000 0.004 33.836 33.840
multiply_cannon_sync_h2d 69360 15.2 28.753 33.042 28.753 33.042
rebuild_ks_matrix 110 8.4 0.000 0.000 32.755 32.958
qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.031 32.754 32.957
qs_ks_update_qs_env 112 7.6 0.001 0.001 30.052 30.237
prepare_preconditioner 7 7.6 0.000 0.000 28.263 28.295
make_preconditioner 7 8.6 0.000 0.002 28.263 28.295
qs_rho_update_rho_low 110 7.6 0.000 0.001 23.410 23.835
calculate_rho_elec 110 8.6 0.029 0.032 23.410 23.835
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.169 23.425
apply_single 62 13.6 0.000 0.000 23.168 23.424
ot_new_cg_direction 55 11.6 0.001 0.003 21.161 21.163
make_full_inverse_cholesky 7 9.6 0.000 0.001 19.775 19.846
density_rs2pw 110 9.6 0.005 0.006 17.168 17.733
qs_ot_get_orbitals 105 10.6 0.001 0.001 15.407 15.621
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.453 14.578
transfer_rs2pw 445 10.6 0.007 0.008 13.392 14.026
mp_sum_l 4764 12.2 12.774 13.753 12.774 13.753
cp_fm_cholesky_invert 7 10.6 13.491 13.508 13.491 13.508
init_scf_run 5 5.8 0.000 0.001 13.149 13.150
scf_env_initial_rho_setup 5 6.8 0.002 0.003 13.148 13.150
pw_transfer 1645 12.4 0.080 0.104 12.766 13.036
fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.626 12.895
calculate_dm_sparse 110 9.5 0.000 0.001 11.980 12.194
sum_up_and_integrate 60 10.3 0.001 0.003 11.774 11.791
integrate_v_rspace 60 11.3 0.001 0.002 11.757 11.775
check_diag 80 13.5 8.593 8.888 10.985 11.148
fft_wrap_pw1pw2_240 915 15.0 0.847 0.935 10.859 11.117
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.001 11.058
qs_vxc_create 110 10.4 0.003 0.035 10.831 10.889
dbcsr_mm_accdrv_process 154766 15.8 6.272 6.436 10.066 10.839
fft3d_pb 915 16.0 2.405 2.752 9.011 9.367
multiply_cannon_metrocomm1 69360 15.2 0.095 0.102 4.974 8.749
make_m2s 2890 13.2 0.077 0.085 8.108 8.737
make_images 2890 14.2 0.237 0.258 8.001 8.626
acc_transpose_blocks 69360 15.2 0.360 0.382 7.857 8.331
make_full_single_inverse 7 9.6 0.001 0.003 8.081 8.113
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 7.849 7.865
xc_rho_set_and_dset_create 110 12.4 0.077 0.124 7.549 7.804
potential_pw2rs 60 12.3 0.002 0.003 7.711 7.773
calculate_first_density_matrix 1 7.0 0.001 0.010 7.750 7.761
transfer_rs2pw_30 110 11.6 1.256 1.330 7.151 7.742
mp_sendrecv_dv 168740 12.6 7.408 7.584 7.408 7.584
xc_vxc_pw_create 60 11.3 0.039 0.051 7.292 7.351
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.259 7.346
mp_alltoall_z22v 2340 17.7 6.075 6.639 6.075 6.639
xc_pw_derive 510 13.4 0.006 0.007 6.538 6.609
transfer_pw2rs 245 13.2 0.003 0.004 6.452 6.504
cp_fm_cholesky_decompose 14 10.2 5.743 5.752 5.743 5.752
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=285.271000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.600000, yerr=3.322650
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: bbd14a5fe6b002419d127c8ec63e3062d934e058
Summary: empty
Status: OK