=== This is the CP2K Performance-Test ===
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Current branch master is up to date.
GIT Revision: e1b64ec72d8c911e7967845d04dd1ccfaacfc398
################# 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/01
job id: 50107750
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/02
job id: 50107751
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/03
job id: 50107752
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/04
job id: 50107753
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/05
job id: 50107754
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/06
job id: 50107755
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/07
job id: 50107756
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/08
job id: 50107757
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/09
job id: 50107758
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/10
job id: 50107759
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/11
job id: 50107760
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/12
job id: 50107761
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/13
job id: 50107762
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/14
job id: 50107763
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/15
job id: 50107764
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/16
job id: 50107765
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/17
job id: 50107766
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/18
job id: 50107767
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/19
job id: 50107768
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/20
job id: 50107769
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/21
job id: 50107770
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/22
job id: 50107771
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/23
job id: 50107772
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/24
job id: 50107773
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/25
job id: 50107774
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/26
job id: 50107776
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/27
job id: 50107777
--- 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/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 0.018 0.034 133.042 133.043
farming_run 1 2.0 132.543 132.544 133.015 133.018
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.509093E+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 0.005 0.026 114.084 114.084
qs_energies 1 2.0 0.000 0.000 113.853 113.856
mp2_main 1 3.0 0.000 0.000 111.794 111.797
mp2_gpw_main 1 4.0 0.027 0.033 110.814 110.816
mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 91.932 92.055
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.577 54.698
mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.166 40.983 45.797
get_2c_integrals 1 6.0 0.008 0.009 36.466 37.183
integrate_v_rspace 273 8.0 0.440 0.454 24.568 29.050
pw_transfer 6555 10.6 0.382 0.398 26.747 26.958
fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.355 25.522
grid_integrate_task_list 273 9.0 20.478 25.378 20.478 25.378
fft_wrap_pw1pw2_100 2178 12.4 0.028 0.029 22.893 23.093
compute_2c_integrals 1 7.0 0.002 0.002 18.989 18.991
rpa_ri_compute_en 1 5.0 0.019 0.021 18.778 18.908
compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.572 18.710
mp2_eri_2c_integrate_gpw 1 9.0 2.387 2.421 18.570 18.709
cp_fm_cholesky_decompose 12 8.2 17.403 18.094 17.403 18.094
cholesky_decomp 1 7.0 0.000 0.000 16.326 17.016
fft3d_s 5443 13.4 16.073 16.271 16.094 16.291
ao_to_mo_and_store_B_mult_1 272 7.0 10.768 15.316 10.768 15.316
calculate_wavefunction 272 8.0 5.415 5.501 12.314 13.016
rpa_num_int 1 6.0 0.000 0.001 10.590 10.599
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.576 10.578
calc_mat_Q 8 8.0 0.000 0.000 9.450 9.523
contract_S_to_Q 8 9.0 0.000 0.000 8.873 8.948
calc_potential_gpw 544 9.5 0.004 0.005 8.156 8.632
parallel_gemm_fm 14 9.1 0.000 0.000 8.458 8.550
parallel_gemm_fm_cosma 14 10.1 8.458 8.550 8.458 8.550
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.056 8.278
potential_pw2rs 545 10.0 0.107 0.108 7.546 8.124
create_integ_mat 1 6.0 0.015 0.028 7.972 7.982
collocate_single_gaussian 272 10.0 0.039 0.041 7.332 7.607
array2fm 1 7.0 0.000 0.000 6.809 7.411
pw_scatter_s 2720 13.7 4.308 4.529 4.308 4.529
pw_gather_s 2722 13.2 3.455 3.860 3.455 3.860
array2fm_buffer_send 1 8.0 3.059 3.642 3.059 3.642
pw_poisson_solve 545 10.5 1.130 1.195 2.225 2.361
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=110.813367, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2825.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 0.035 421.226 421.227
farming_run 1 2.0 420.475 420.479 421.191 421.193
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.244189E+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 2391618.
MP_SendRecv 2876 2171486.
MP_ISendRecv 1034 172620.
MP_Wait 1346
MP_comm_split 7
MP_ISend 264 362227.
MP_IRecv 264 362718.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.012 0.034 215.868 215.869
qs_energies 1 2.0 0.000 0.000 215.643 215.649
scf_env_do_scf 1 3.0 0.000 0.000 113.910 113.910
qs_ks_update_qs_env 5 5.0 0.000 0.000 113.020 113.027
rebuild_ks_matrix 4 6.0 0.000 0.000 113.019 113.026
qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.019 113.026
hfx_ks_matrix 4 8.0 0.001 0.001 112.671 112.676
integrate_four_center 4 9.0 0.154 0.457 112.670 112.675
integrate_four_center_main 4 10.0 0.112 0.640 101.721 104.595
integrate_four_center_bin 263 11.0 101.609 104.579 101.609 104.579
mp2_main 1 3.0 0.002 0.012 101.439 101.445
mp2_gpw_main 1 4.0 0.046 0.070 100.461 100.472
init_scf_loop 1 4.0 0.000 0.000 96.170 96.170
mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 73.877 74.950
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.726 54.798
mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.164 41.405 46.465
integrate_v_rspace 95 8.0 0.398 0.576 27.888 32.805
pw_transfer 2240 10.6 0.143 0.172 29.496 29.828
fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.499 28.879
grid_integrate_task_list 95 9.0 23.301 28.426 23.301 28.426
mp2_ri_gpw_compute_en 1 5.0 0.055 0.062 26.438 28.152
ao_to_mo_and_store_B_mult_1 91 7.0 10.655 27.717 10.655 27.717
fft_wrap_pw1pw2_100 730 12.4 0.013 0.014 26.266 26.608
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.850 1.892 24.719 24.730
get_2c_integrals 1 6.0 0.000 0.000 20.063 20.087
compute_2c_integrals 1 7.0 0.002 0.003 19.045 19.047
compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 18.638 18.913
mp2_eri_2c_integrate_gpw 1 9.0 1.738 1.857 18.637 18.912
fft3d_s 1823 13.4 18.490 18.791 18.503 18.804
scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.738 17.738
calculate_wavefunction 91 8.0 2.008 2.039 9.611 9.858
mp2_ri_gpw_compute_en_expansio 172 7.0 0.552 0.583 8.767 9.172
potential_pw2rs 186 10.0 0.033 0.035 8.467 9.025
local_gemm 172 8.0 8.215 8.623 8.215 8.623
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.000 0.001 8.172 8.555
mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.520 7.725 8.127
calc_potential_gpw 182 9.5 0.002 0.002 7.878 8.071
collocate_single_gaussian 91 10.0 0.016 0.021 7.757 7.990
integrate_four_center_load 4 10.0 0.000 0.000 6.768 6.772
hfx_load_balance 1 11.0 0.000 0.000 6.768 6.772
mp2_ri_gpw_compute_en_ener 172 7.0 6.332 6.422 6.332 6.422
mp_sendrecv_dm3 2068 8.0 5.748 6.139 5.748 6.139
mp_sync 37 10.5 2.917 6.068 2.917 6.068
pw_gather_s 912 13.2 4.487 4.998 4.487 4.998
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.469851, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1503.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 454.627328E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 9436608
MPI messages size (bytes):
total size 333.233553E+09
min size 0.000000E+00
max size 315.840000E+03
average size 35.312852E+03
MPI breakdown and total messages size (bytes):
size <= 128 4913240 0
128 < size <= 8192 1155432 9465298944
8192 < size <= 32768 1984512 54190407680
32768 < size <= 131072 551296 42776657920
131072 < size <= 4194304 832128 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3683 62379.
MP_Allreduce 10329 270.
MP_Sync 530
MP_Alltoall 2083 592243.
MP_SendRecv 22610 5520.
MP_ISendRecv 22610 5520.
MP_Wait 37876
MP_comm_split 50
MP_ISend 20771 42672.
MP_IRecv 20771 42672.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.024 54.788 54.789
qs_mol_dyn_low 1 2.0 0.003 0.004 54.590 54.597
qs_forces 11 3.9 0.002 0.002 54.526 54.526
qs_energies 11 4.9 0.002 0.002 53.019 53.038
scf_env_do_scf 11 5.9 0.001 0.001 46.912 46.912
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 44.930 44.930
qs_scf_new_mos 108 7.5 0.000 0.001 35.014 35.302
qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.014 35.302
dbcsr_multiply_generic 2286 12.5 0.094 0.097 34.552 35.001
ot_scf_mini 108 9.5 0.002 0.002 33.369 33.577
multiply_cannon 2286 13.5 0.186 0.193 26.716 28.301
multiply_cannon_loop 2286 14.5 1.792 1.897 26.075 27.678
velocity_verlet 10 3.0 0.001 0.002 26.233 26.234
ot_mini 108 10.5 0.001 0.001 20.388 20.637
qs_ot_get_derivative 108 11.5 0.001 0.001 17.349 17.545
mp_waitall_1 245248 16.5 9.056 15.277 9.056 15.277
multiply_cannon_metrocomm3 54864 15.5 0.072 0.077 6.466 13.127
multiply_cannon_multrec 54864 15.5 3.612 5.577 7.551 10.949
qs_ot_get_p 119 10.4 0.001 0.001 8.235 8.543
rebuild_ks_matrix 119 8.3 0.000 0.000 7.816 7.951
qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.036 7.816 7.951
mp_sum_l 7287 12.8 5.941 7.600 5.941 7.600
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.861 6.985
multiply_cannon_sync_h2d 54864 15.5 5.178 6.498 5.178 6.498
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.832 6.272
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.873 6.027
dbcsr_mm_accdrv_process 76910 16.1 1.840 2.898 3.854 5.516
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.404 5.479
init_scf_run 11 5.9 0.000 0.001 4.855 4.856
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.855 4.855
cp_dbcsr_syevd 50 12.0 0.003 0.003 4.589 4.589
sum_up_and_integrate 119 10.3 0.001 0.002 4.398 4.404
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.402 4.402
integrate_v_rspace 119 11.3 0.002 0.002 4.387 4.395
cp_fm_redistribute_end 50 14.0 2.244 4.379 2.249 4.381
cp_fm_diag_elpa_base 50 14.0 2.126 4.275 2.130 4.281
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.059 4.175
calculate_rho_elec 119 8.7 0.011 0.016 4.058 4.174
multiply_cannon_metrocomm1 54864 15.5 0.055 0.059 1.998 3.376
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.926 3.131
apply_single 119 13.6 0.000 0.000 2.925 3.131
calculate_dm_sparse 119 9.5 0.000 0.000 2.866 2.998
ot_diis_step 108 11.5 0.006 0.006 2.735 2.735
acc_transpose_blocks 54864 15.5 0.220 0.242 2.189 2.705
calculate_first_density_matrix 1 7.0 0.000 0.000 2.689 2.697
jit_kernel_multiply 13 15.8 1.947 2.653 1.947 2.653
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.506 2.592
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.334 2.336
grid_integrate_task_list 119 12.3 2.057 2.149 2.057 2.149
density_rs2pw 119 9.7 0.004 0.004 2.055 2.141
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.066 2.130
wfi_extrapolate 11 7.9 0.001 0.001 2.094 2.094
mp_sum_d 4137 12.0 1.390 1.966 1.390 1.966
init_scf_loop 11 6.9 0.000 0.001 1.965 1.965
potential_pw2rs 119 12.3 0.004 0.004 1.740 1.751
pw_transfer 1439 11.6 0.051 0.056 1.591 1.660
make_m2s 4572 13.5 0.053 0.056 1.576 1.628
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.516 1.585
make_images 4572 14.5 0.132 0.139 1.494 1.545
mp_alltoall_d11v 2130 13.8 1.306 1.452 1.306 1.452
acc_transpose_blocks_sync 164592 16.5 1.185 1.426 1.185 1.426
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.383 1.413
grid_collocate_task_list 119 9.7 1.355 1.408 1.355 1.408
mp_waitany 12084 13.8 1.253 1.395 1.253 1.395
transfer_rs2pw 487 10.6 0.005 0.006 1.302 1.377
transfer_pw2rs 487 13.2 0.006 0.007 1.288 1.303
fft3d_ps 1201 14.6 0.368 0.473 1.229 1.294
fft_wrap_pw1pw2_140 487 13.2 0.108 0.114 1.175 1.247
dbcsr_dot_sd 1205 11.9 0.049 0.059 0.785 1.188
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.789000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=433.727273, yerr=0.445362
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 490.422272E+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 1031941.
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 0.007 0.027 39.744 39.745
qs_mol_dyn_low 1 2.0 0.003 0.003 39.577 39.584
qs_forces 11 3.9 0.002 0.003 39.516 39.517
qs_energies 11 4.9 0.002 0.002 37.844 37.849
scf_env_do_scf 11 5.9 0.000 0.001 32.298 32.299
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.811 29.811
dbcsr_multiply_generic 2286 12.5 0.102 0.105 22.398 22.759
qs_scf_new_mos 108 7.5 0.001 0.001 21.073 21.297
qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.072 21.296
ot_scf_mini 108 9.5 0.002 0.003 20.144 20.306
velocity_verlet 10 3.0 0.002 0.003 18.616 18.617
multiply_cannon 2286 13.5 0.214 0.222 17.056 18.547
multiply_cannon_loop 2286 14.5 1.178 1.246 15.722 17.375
ot_mini 108 10.5 0.001 0.001 12.342 12.571
mp_waitall_1 200699 16.5 5.690 10.756 5.690 10.756
qs_ot_get_derivative 108 11.5 0.001 0.001 9.966 10.129
multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 4.087 9.468
multiply_cannon_multrec 27432 15.5 1.810 4.109 6.126 8.874
rebuild_ks_matrix 119 8.3 0.000 0.000 6.825 6.978
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.824 6.978
dbcsr_mm_accdrv_process 47894 16.0 3.557 5.839 4.236 6.347
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.008 6.146
qs_ot_get_p 119 10.4 0.001 0.001 4.869 5.089
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.721 4.635
init_scf_run 11 5.9 0.000 0.001 4.274 4.274
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.274 4.274
mp_sum_l 7287 12.8 2.154 4.140 2.154 4.140
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.083 4.069
apply_single 119 13.6 0.000 0.000 3.083 4.069
sum_up_and_integrate 119 10.3 0.001 0.001 3.742 3.747
integrate_v_rspace 119 11.3 0.002 0.003 3.728 3.733
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.689 3.722
calculate_rho_elec 119 8.7 0.021 0.024 3.689 3.721
qs_ot_p2m_diag 50 11.0 0.009 0.013 3.166 3.184
make_m2s 4572 13.5 0.051 0.053 2.731 3.168
make_images 4572 14.5 0.205 0.244 2.641 3.080
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.760 2.761
calculate_first_density_matrix 1 7.0 0.000 0.000 2.587 2.591
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.400 2.485
init_scf_loop 11 6.9 0.000 0.000 2.467 2.467
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.402 2.402
cp_fm_redistribute_end 50 14.0 1.214 2.369 1.219 2.373
ot_diis_step 108 11.5 0.011 0.011 2.327 2.328
cp_fm_diag_elpa_base 50 14.0 1.120 2.267 1.149 2.313
multiply_cannon_sync_h2d 27432 15.5 1.691 2.197 1.691 2.197
calculate_dm_sparse 119 9.5 0.000 0.001 2.092 2.169
density_rs2pw 119 9.7 0.004 0.004 1.981 2.072
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.054 2.056
grid_integrate_task_list 119 12.3 1.841 1.938 1.841 1.938
acc_transpose_blocks 27432 15.5 0.113 0.119 1.601 1.935
pw_transfer 1439 11.6 0.064 0.069 1.897 1.931
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.861 1.900
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.806 1.842
make_images_data 4572 15.5 0.047 0.053 1.293 1.682
wfi_extrapolate 11 7.9 0.001 0.001 1.624 1.624
prepare_preconditioner 11 7.9 0.000 0.000 1.573 1.600
make_preconditioner 11 8.9 0.000 0.000 1.573 1.600
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.473 1.529
potential_pw2rs 119 12.3 0.006 0.006 1.484 1.493
hybrid_alltoall_any 4725 16.4 0.053 0.115 1.134 1.477
fft3d_ps 1201 14.6 0.521 0.580 1.437 1.468
fft_wrap_pw1pw2_140 487 13.2 0.128 0.131 1.416 1.450
mp_alltoall_d11v 2130 13.8 1.242 1.438 1.242 1.438
jit_kernel_multiply 7 16.3 0.619 1.357 0.619 1.357
grid_collocate_task_list 119 9.7 1.291 1.341 1.291 1.341
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.275 1.285
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.218 1.266
transfer_rs2pw 487 10.6 0.005 0.005 1.118 1.190
mp_allgather_i34 2286 14.5 0.739 1.183 0.739 1.183
mp_sum_d 4137 12.0 0.613 1.108 0.613 1.108
qs_energies_init_hamiltonians 11 5.9 0.015 0.024 1.001 1.002
transfer_pw2rs 487 13.2 0.004 0.006 0.931 0.939
acc_transpose_blocks_sync 82296 16.5 0.807 0.937 0.807 0.937
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.875 0.890
acc_transpose_blocks_kernels 27432 16.5 0.186 0.274 0.657 0.867
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.745000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.181818, yerr=1.991718
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 524.218368E+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 0.034 0.083 33.225 33.229
qs_mol_dyn_low 1 2.0 0.003 0.003 32.742 32.797
qs_forces 11 3.9 0.003 0.011 32.675 32.676
qs_energies 11 4.9 0.002 0.006 30.990 30.992
scf_env_do_scf 11 5.9 0.001 0.002 26.071 26.072
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.597 23.599
dbcsr_multiply_generic 2286 12.5 0.097 0.100 17.026 17.091
qs_scf_new_mos 108 7.5 0.001 0.001 15.776 15.789
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.775 15.788
velocity_verlet 10 3.0 0.001 0.002 15.401 15.402
ot_scf_mini 108 9.5 0.002 0.003 15.002 15.019
multiply_cannon 2286 13.5 0.194 0.201 13.615 14.393
multiply_cannon_loop 2286 14.5 0.855 0.928 12.837 13.583
ot_mini 108 10.5 0.001 0.001 9.212 9.232
qs_ot_get_derivative 108 11.5 0.001 0.001 7.699 7.718
multiply_cannon_multrec 18288 15.5 1.867 2.855 6.945 7.331
rebuild_ks_matrix 119 8.3 0.000 0.000 6.128 6.145
qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.035 6.128 6.145
dbcsr_mm_accdrv_process 38222 16.0 4.890 5.706 4.985 5.773
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.347 5.363
mp_waitall_1 158411 16.6 2.692 3.928 2.692 3.928
init_scf_run 11 5.9 0.000 0.001 3.676 3.677
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.676 3.676
sum_up_and_integrate 119 10.3 0.001 0.003 3.647 3.653
integrate_v_rspace 119 11.3 0.003 0.003 3.634 3.642
qs_ot_get_p 119 10.4 0.001 0.002 3.541 3.568
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.867 3.484
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.338 3.345
calculate_rho_elec 119 8.7 0.031 0.032 3.337 3.345
multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.443 2.562
init_scf_loop 11 6.9 0.001 0.003 2.456 2.460
calculate_first_density_matrix 1 7.0 0.001 0.005 2.436 2.437
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.373 2.380
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.035 2.353
apply_single 119 13.6 0.000 0.000 2.035 2.352
cp_dbcsr_syevd 50 12.0 0.003 0.005 2.068 2.068
make_m2s 4572 13.5 0.044 0.045 1.863 2.002
density_rs2pw 119 9.7 0.004 0.004 1.886 1.968
pw_transfer 1439 11.6 0.065 0.068 1.912 1.929
make_images 4572 14.5 0.191 0.205 1.777 1.917
grid_integrate_task_list 119 12.3 1.803 1.904 1.803 1.904
calculate_dm_sparse 119 9.5 0.000 0.001 1.864 1.876
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.819 1.832
cp_fm_diag_elpa 50 13.0 0.000 0.001 1.798 1.809
cp_fm_diag_elpa_base 50 14.0 1.773 1.785 1.795 1.805
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.758 1.765
acc_transpose_blocks 18288 15.5 0.078 0.080 1.626 1.755
prepare_preconditioner 11 7.9 0.000 0.000 1.674 1.678
make_preconditioner 11 8.9 0.000 0.001 1.674 1.678
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.651 1.653
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.534 1.618
mp_sum_l 7287 12.8 1.189 1.572 1.189 1.572
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.502 1.507
ot_diis_step 108 11.5 0.011 0.012 1.491 1.491
fft_wrap_pw1pw2_140 487 13.2 0.178 0.182 1.450 1.460
potential_pw2rs 119 12.3 0.007 0.008 1.434 1.445
fft3d_ps 1201 14.6 0.547 0.569 1.375 1.388
grid_collocate_task_list 119 9.7 1.234 1.329 1.234 1.329
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.188 1.192
wfi_extrapolate 11 7.9 0.001 0.001 1.188 1.188
multiply_cannon_sync_h2d 18288 15.5 1.026 1.187 1.026 1.187
transfer_rs2pw 487 10.6 0.005 0.005 1.023 1.107
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.968 0.984
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.966 0.967
make_images_data 4572 15.5 0.046 0.050 0.792 0.945
transfer_pw2rs 487 13.2 0.004 0.004 0.896 0.904
hybrid_alltoall_any 4725 16.4 0.058 0.117 0.690 0.877
acc_transpose_blocks_sync 54864 16.5 0.738 0.870 0.738 0.870
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.853 0.855
mp_alltoall_d11v 2130 13.8 0.713 0.834 0.713 0.834
acc_transpose_blocks_kernels 18288 16.5 0.216 0.221 0.791 0.818
jit_kernel_multiply 4 15.7 0.036 0.765 0.036 0.765
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.676 0.763
mp_alltoall_z22v 1201 16.6 0.672 0.745 0.672 0.745
cp_fm_cholesky_invert 11 10.9 0.723 0.727 0.723 0.727
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.229000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=498.363636, yerr=2.672171
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 559.435776E+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 0.017 0.026 36.793 36.796
qs_mol_dyn_low 1 2.0 0.003 0.003 36.628 36.636
qs_forces 11 3.9 0.002 0.002 36.541 36.542
qs_energies 11 4.9 0.002 0.003 34.828 34.833
scf_env_do_scf 11 5.9 0.000 0.001 29.688 29.689
scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 26.297 26.297
dbcsr_multiply_generic 2286 12.5 0.103 0.105 20.228 20.402
velocity_verlet 10 3.0 0.002 0.002 18.510 18.513
qs_scf_new_mos 108 7.5 0.001 0.001 18.186 18.243
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.185 18.242
ot_scf_mini 108 9.5 0.002 0.003 17.151 17.210
multiply_cannon 2286 13.5 0.218 0.230 16.423 16.860
multiply_cannon_loop 2286 14.5 1.555 1.627 15.459 15.765
ot_mini 108 10.5 0.001 0.001 10.668 10.734
multiply_cannon_multrec 27432 15.5 2.453 3.107 9.055 9.326
qs_ot_get_derivative 108 11.5 0.001 0.001 8.806 8.865
dbcsr_mm_accdrv_process 47916 15.9 5.857 7.625 6.500 7.809
rebuild_ks_matrix 119 8.3 0.000 0.000 6.356 6.402
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.355 6.401
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.627 5.668
init_scf_run 11 5.9 0.000 0.001 3.805 3.805
scf_env_initial_rho_setup 11 6.9 0.003 0.004 3.805 3.805
qs_ot_get_p 119 10.4 0.001 0.001 3.624 3.697
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.040 3.536
sum_up_and_integrate 119 10.3 0.001 0.001 3.519 3.528
integrate_v_rspace 119 11.3 0.003 0.003 3.508 3.516
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.368 3.406
calculate_rho_elec 119 8.7 0.040 0.046 3.368 3.405
init_scf_loop 11 6.9 0.000 0.000 3.371 3.372
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.197 2.673
apply_single 119 13.6 0.000 0.000 2.197 2.673
prepare_preconditioner 11 7.9 0.000 0.000 2.540 2.547
make_preconditioner 11 8.9 0.000 0.000 2.540 2.547
acc_transpose_blocks 27432 15.5 0.119 0.124 2.453 2.527
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.147 2.478
mp_waitall_1 137007 16.6 1.971 2.438 1.971 2.438
calculate_first_density_matrix 1 7.0 0.000 0.001 2.413 2.417
make_m2s 4572 13.5 0.053 0.055 2.282 2.408
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.341 2.369
make_images 4572 14.5 0.273 0.334 2.174 2.299
calculate_dm_sparse 119 9.5 0.000 0.000 2.172 2.227
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.206 2.214
pw_transfer 1439 11.6 0.064 0.068 1.995 2.030
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.903 1.941
density_rs2pw 119 9.7 0.004 0.004 1.817 1.924
grid_integrate_task_list 119 12.3 1.834 1.908 1.834 1.908
jit_kernel_multiply 10 15.7 0.575 1.890 0.575 1.890
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.889 1.890
ot_diis_step 108 11.5 0.012 0.012 1.821 1.821
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.799 1.800
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.717 1.729
mp_sum_l 7287 12.8 1.089 1.627 1.089 1.627
fft_wrap_pw1pw2_140 487 13.2 0.227 0.234 1.582 1.621
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.543 1.552
cp_fm_diag_elpa_base 50 14.0 1.510 1.527 1.541 1.550
acc_transpose_blocks_sync 82296 16.5 1.465 1.524 1.465 1.524
fft3d_ps 1201 14.6 0.591 0.650 1.392 1.415
multiply_cannon_metrocomm3 27432 15.5 0.039 0.041 0.923 1.370
grid_collocate_task_list 119 9.7 1.249 1.340 1.249 1.340
wfi_extrapolate 11 7.9 0.001 0.001 1.335 1.335
potential_pw2rs 119 12.3 0.009 0.009 1.315 1.317
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.286 1.304
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.266 1.276
cp_fm_upper_to_full 72 14.2 0.817 1.167 0.817 1.167
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.072 1.073
dbcsr_complete_redistribute 329 12.2 0.119 0.148 0.750 1.021
transfer_rs2pw 487 10.6 0.004 0.005 0.893 1.007
make_images_data 4572 15.5 0.047 0.052 0.851 0.976
hybrid_alltoall_any 4725 16.4 0.066 0.158 0.755 0.936
acc_transpose_blocks_kernels 27432 16.5 0.269 0.275 0.841 0.917
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.876
mp_alltoall_d11v 2130 13.8 0.767 0.873 0.767 0.873
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.563 0.829
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.817 0.822
transfer_pw2rs 487 13.2 0.004 0.004 0.744 0.746
cp_fm_cholesky_invert 11 10.9 0.738 0.742 0.738 0.742
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.796000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.090909, yerr=3.449757
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 634.052608E+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 0.014 0.046 28.834 28.849
qs_mol_dyn_low 1 2.0 0.003 0.003 28.626 28.634
qs_forces 11 3.9 0.004 0.014 28.568 28.569
qs_energies 11 4.9 0.002 0.002 26.861 26.865
scf_env_do_scf 11 5.9 0.000 0.001 22.026 22.026
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.552 19.553
velocity_verlet 10 3.0 0.002 0.002 14.766 14.769
dbcsr_multiply_generic 2286 12.5 0.096 0.099 13.202 13.260
qs_scf_new_mos 108 7.5 0.001 0.001 11.841 11.868
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.841 11.867
ot_scf_mini 108 9.5 0.002 0.002 11.130 11.153
multiply_cannon 2286 13.5 0.224 0.234 10.612 11.106
multiply_cannon_loop 2286 14.5 0.639 0.662 9.692 9.836
ot_mini 108 10.5 0.001 0.001 6.464 6.493
multiply_cannon_multrec 9144 15.5 1.697 1.924 6.001 6.146
rebuild_ks_matrix 119 8.3 0.000 0.000 5.805 5.828
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 5.805 5.827
qs_ot_get_derivative 108 11.5 0.001 0.001 5.169 5.196
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.164 5.185
dbcsr_mm_accdrv_process 12550 15.8 3.624 4.240 4.195 4.284
sum_up_and_integrate 119 10.3 0.001 0.001 3.443 3.448
integrate_v_rspace 119 11.3 0.003 0.003 3.434 3.438
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.388 3.393
calculate_rho_elec 119 8.7 0.060 0.061 3.387 3.392
init_scf_run 11 5.9 0.000 0.001 3.324 3.324
scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.324 3.324
qs_ot_get_p 119 10.4 0.001 0.001 2.783 2.815
init_scf_loop 11 6.9 0.000 0.000 2.454 2.454
calculate_first_density_matrix 1 7.0 0.000 0.001 2.174 2.175
pw_transfer 1439 11.6 0.065 0.067 2.107 2.116
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.015 2.024
mp_waitall_1 115863 16.7 1.494 2.021 1.494 2.021
make_m2s 4572 13.5 0.033 0.034 1.791 1.951
grid_integrate_task_list 119 12.3 1.855 1.948 1.855 1.948
make_images 4572 14.5 0.268 0.299 1.702 1.860
density_rs2pw 119 9.7 0.003 0.003 1.773 1.847
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.806 1.809
calculate_dm_sparse 119 9.5 0.000 0.000 1.761 1.781
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.721 1.740
prepare_preconditioner 11 7.9 0.000 0.000 1.720 1.724
make_preconditioner 11 8.9 0.000 0.000 1.720 1.724
fft_wrap_pw1pw2_140 487 13.2 0.324 0.332 1.671 1.681
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.608 1.635
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.587 1.588
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.567 1.567
acc_transpose_blocks 9144 15.5 0.042 0.044 1.450 1.494
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.427 1.436
fft3d_ps 1201 14.6 0.650 0.665 1.367 1.377
grid_collocate_task_list 119 9.7 1.297 1.372 1.297 1.372
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.347 1.360
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.289 1.297
cp_fm_diag_elpa_base 50 14.0 1.262 1.278 1.287 1.295
qs_energies_init_hamiltonians 11 5.9 0.012 0.012 1.293 1.294
ot_diis_step 108 11.5 0.013 0.014 1.277 1.277
potential_pw2rs 119 12.3 0.010 0.010 1.252 1.254
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.214 1.246
apply_single 119 13.6 0.000 0.000 1.214 1.245
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.147 1.153
wfi_extrapolate 11 7.9 0.001 0.001 1.095 1.095
jit_kernel_multiply 6 15.8 0.531 1.056 0.531 1.056
hybrid_alltoall_any 4725 16.4 0.065 0.175 0.762 1.001
make_images_data 4572 15.5 0.041 0.046 0.773 0.959
mp_alltoall_d11v 2130 13.8 0.806 0.930 0.806 0.930
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.926
transfer_rs2pw 487 10.6 0.004 0.004 0.795 0.875
cp_fm_cholesky_invert 11 10.9 0.848 0.850 0.848 0.850
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.818 0.823
qs_env_update_s_mstruct 11 6.9 0.001 0.002 0.732 0.781
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.762 0.765
acc_transpose_blocks_sync 27432 16.5 0.715 0.759 0.715 0.759
acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.677 0.685
mp_allgather_i34 2286 14.5 0.234 0.656 0.234 0.656
transfer_pw2rs 487 13.2 0.003 0.004 0.652 0.653
mp_alltoall_z22v 1201 16.6 0.591 0.624 0.591 0.624
multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.330 0.623
multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 0.418 0.613
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.849000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=597.000000, yerr=10.162319
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 768.049152E+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 0.025 0.078 43.043 43.044
qs_mol_dyn_low 1 2.0 0.003 0.004 42.732 42.741
qs_forces 11 3.9 0.002 0.003 42.670 42.670
qs_energies 11 4.9 0.002 0.002 40.659 40.662
scf_env_do_scf 11 5.9 0.001 0.001 34.992 34.992
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.187 27.189
velocity_verlet 10 3.0 0.002 0.002 24.364 24.370
dbcsr_multiply_generic 2286 12.5 0.105 0.107 19.015 19.190
qs_scf_new_mos 108 7.5 0.001 0.001 17.415 17.515
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.414 17.514
ot_scf_mini 108 9.5 0.002 0.002 16.261 16.364
multiply_cannon 2286 13.5 0.295 0.298 15.002 15.919
multiply_cannon_loop 2286 14.5 0.874 0.932 13.737 14.655
ot_mini 108 10.5 0.001 0.001 9.926 10.043
multiply_cannon_multrec 9144 15.5 3.372 4.730 8.748 8.866
qs_ot_get_derivative 108 11.5 0.001 0.001 7.726 7.829
init_scf_loop 11 6.9 0.000 0.000 7.779 7.782
rebuild_ks_matrix 119 8.3 0.000 0.001 7.326 7.469
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.325 7.468
prepare_preconditioner 11 7.9 0.000 0.000 6.807 6.821
make_preconditioner 11 8.9 0.000 0.000 6.807 6.821
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.588 6.718
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.368 6.700
dbcsr_mm_accdrv_process 12550 15.8 4.647 6.501 5.238 6.535
cp_fm_upper_to_full 72 14.2 3.179 4.562 3.179 4.562
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.250 4.263
calculate_rho_elec 119 8.7 0.117 0.120 4.250 4.263
sum_up_and_integrate 119 10.3 0.001 0.001 3.899 3.905
integrate_v_rspace 119 11.3 0.003 0.003 3.888 3.895
init_scf_run 11 5.9 0.000 0.001 3.615 3.615
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.614 3.614
qs_ot_get_p 119 10.4 0.001 0.001 3.399 3.541
mp_waitall_1 94719 16.7 2.298 3.300 2.298 3.300
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.809 3.218
pw_transfer 1439 11.6 0.068 0.069 3.034 3.038
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.936 2.940
dbcsr_complete_redistribute 329 12.2 0.281 0.285 1.970 2.793
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.292 2.631
apply_single 119 13.6 0.000 0.000 2.292 2.631
make_m2s 4572 13.5 0.037 0.037 2.423 2.579
fft_wrap_pw1pw2_140 487 13.2 0.649 0.653 2.509 2.515
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.667 2.476
make_images 4572 14.5 0.353 0.387 2.301 2.458
density_rs2pw 119 9.7 0.003 0.003 2.242 2.298
calculate_dm_sparse 119 9.5 0.000 0.000 2.229 2.247
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.284 2.237
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.434 2.237
mp_alltoall_i22 627 13.8 1.411 2.235 1.411 2.235
ot_diis_step 108 11.5 0.014 0.015 2.176 2.176
grid_integrate_task_list 119 12.3 2.119 2.161 2.119 2.161
calculate_first_density_matrix 1 7.0 0.000 0.000 2.151 2.153
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.057 2.109
qs_ot_p2m_diag 50 11.0 0.043 0.044 2.008 2.010
acc_transpose_blocks 9144 15.5 0.044 0.045 1.854 1.906
fft3d_ps 1201 14.6 0.867 0.885 1.856 1.859
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.833 1.834
mp_sum_l 7287 12.8 1.037 1.795 1.037 1.795
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.767 1.767
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.651 1.652
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.593 1.631
grid_collocate_task_list 119 9.7 1.550 1.585 1.550 1.585
cp_fm_cholesky_invert 11 10.9 1.438 1.441 1.438 1.441
wfi_extrapolate 11 7.9 0.001 0.001 1.401 1.401
hybrid_alltoall_any 4725 16.4 0.091 0.150 1.134 1.381
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.363 1.364
cp_fm_diag_elpa_base 50 14.0 1.218 1.270 1.362 1.362
potential_pw2rs 119 12.3 0.014 0.014 1.354 1.355
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.308 1.326
make_images_data 4572 15.5 0.046 0.049 1.081 1.279
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.241 1.249
mp_alltoall_d11v 2130 13.8 1.194 1.234 1.194 1.234
acc_transpose_blocks_sync 27432 16.5 1.107 1.152 1.107 1.152
qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.098 1.118
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.994 1.023
jit_kernel_multiply 6 15.9 0.561 1.013 0.561 1.013
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.948 0.961
qs_create_task_list 11 7.9 0.001 0.001 0.929 0.940
generate_qs_task_list 11 8.9 0.366 0.388 0.928 0.939
mp_alltoall_z22v 1201 16.6 0.852 0.877 0.852 0.877
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.044000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=720.090909, yerr=14.177155
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 502.484992E+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 1150386.
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 0.012 0.041 82.045 82.047
qs_mol_dyn_low 1 2.0 0.003 0.003 81.701 81.737
qs_forces 11 3.9 0.004 0.010 81.628 81.629
qs_energies 11 4.9 0.002 0.003 78.761 78.777
scf_env_do_scf 11 5.9 0.004 0.025 69.724 69.727
scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 64.116 64.116
dbcsr_multiply_generic 2055 12.4 0.106 0.109 51.184 51.555
qs_scf_new_mos 99 7.5 0.000 0.001 47.184 47.315
qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.184 47.315
ot_scf_mini 99 9.5 0.002 0.002 44.855 44.972
multiply_cannon 2055 13.4 0.182 0.187 42.727 43.969
multiply_cannon_loop 2055 14.4 1.763 1.808 41.760 43.061
velocity_verlet 10 3.0 0.001 0.001 42.893 42.893
ot_mini 99 10.5 0.001 0.001 26.516 26.639
qs_ot_get_derivative 99 11.5 0.001 0.001 19.689 19.782
multiply_cannon_multrec 49320 15.4 11.377 12.054 17.592 18.394
rebuild_ks_matrix 110 8.3 0.000 0.001 14.489 14.684
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.028 14.488 14.684
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.709 12.885
mp_waitall_1 220248 16.4 10.613 11.452 10.613 11.452
multiply_cannon_sync_h2d 49320 15.4 9.647 10.549 9.647 10.549
qs_ot_get_p 110 10.4 0.001 0.001 9.811 9.973
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.631 8.152
multiply_cannon_metrocomm3 49320 15.4 0.082 0.085 6.488 7.782
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.258 7.733
apply_single 110 13.6 0.000 0.001 7.258 7.733
sum_up_and_integrate 110 10.3 0.003 0.015 6.992 7.007
integrate_v_rspace 110 11.3 0.003 0.004 6.965 6.988
init_scf_run 11 5.9 0.000 0.001 6.970 6.970
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.969 6.970
qs_ot_p2m_diag 48 11.0 0.013 0.019 6.602 6.626
ot_diis_step 99 11.5 0.006 0.006 6.608 6.608
dbcsr_mm_accdrv_process 87628 16.1 3.083 3.183 6.084 6.400
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.247 6.375
calculate_rho_elec 110 8.6 0.021 0.025 6.247 6.375
cp_dbcsr_syevd 48 12.0 0.003 0.003 5.743 5.743
init_scf_loop 11 6.9 0.000 0.001 5.578 5.582
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.372 5.449
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.173 5.199
cp_fm_diag_elpa_base 48 14.0 5.160 5.186 5.171 5.197
mp_sum_l 6594 12.7 4.124 4.833 4.124 4.833
wfi_extrapolate 11 7.9 0.001 0.001 4.021 4.021
make_m2s 4110 13.4 0.061 0.067 3.873 3.998
make_images 4110 14.4 0.178 0.190 3.777 3.907
calculate_dm_sparse 110 9.5 0.001 0.001 3.704 3.795
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.779 3.783
density_rs2pw 110 9.6 0.004 0.004 3.296 3.550
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.437 3.493
grid_integrate_task_list 110 12.3 3.264 3.433 3.264 3.433
prepare_preconditioner 11 7.9 0.000 0.000 3.364 3.388
make_preconditioner 11 8.9 0.000 0.000 3.364 3.388
multiply_cannon_metrocomm1 49320 15.4 0.064 0.067 2.316 3.347
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.228 3.264
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.132 3.194
pw_transfer 1331 11.6 0.055 0.065 3.066 3.143
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.978 3.058
calculate_first_density_matrix 1 7.0 0.000 0.001 2.850 2.853
jit_kernel_multiply 13 15.9 2.715 2.791 2.715 2.791
acc_transpose_blocks 49320 15.4 0.207 0.214 2.664 2.756
fft_wrap_pw1pw2_140 451 13.1 0.308 0.331 2.543 2.633
potential_pw2rs 110 12.3 0.005 0.006 2.580 2.599
mp_alltoall_d11v 2046 13.8 2.071 2.509 2.071 2.509
fft3d_ps 1111 14.6 0.799 0.889 2.272 2.322
grid_collocate_task_list 110 9.6 2.157 2.290 2.157 2.290
transfer_rs2pw 451 10.6 0.005 0.006 1.865 2.065
mp_waitany 14300 13.8 1.820 2.026 1.820 2.026
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.914 1.936
mp_sum_d 3891 11.9 1.377 1.901 1.377 1.901
make_images_data 4110 15.4 0.043 0.047 1.737 1.855
cp_fm_cholesky_invert 11 10.9 1.828 1.832 1.828 1.832
hybrid_alltoall_any 4261 16.3 0.084 0.486 1.521 1.800
transfer_pw2rs 451 13.1 0.006 0.007 1.737 1.748
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.660 1.682
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.047000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.181818, yerr=2.690663
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 595.943424E+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 3067248.
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 0.019 0.041 68.716 68.718
qs_mol_dyn_low 1 2.0 0.003 0.003 68.418 68.428
qs_forces 11 3.9 0.003 0.003 68.334 68.335
qs_energies 11 4.9 0.001 0.002 64.982 64.986
scf_env_do_scf 11 5.9 0.000 0.001 56.370 56.374
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.891 48.891
dbcsr_multiply_generic 2055 12.4 0.115 0.119 37.893 38.110
velocity_verlet 10 3.0 0.001 0.002 35.877 35.878
qs_scf_new_mos 99 7.5 0.001 0.001 33.114 33.234
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.113 33.233
multiply_cannon 2055 13.4 0.224 0.242 31.304 32.816
ot_scf_mini 99 9.5 0.003 0.003 31.447 31.565
multiply_cannon_loop 2055 14.4 1.153 1.176 30.039 31.213
ot_mini 99 10.5 0.001 0.001 18.361 18.505
multiply_cannon_multrec 24660 15.4 6.965 8.207 14.081 15.528
rebuild_ks_matrix 110 8.3 0.000 0.001 13.519 13.652
qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.035 13.518 13.652
qs_ot_get_derivative 99 11.5 0.001 0.001 12.582 12.706
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.858 11.972
mp_waitall_1 176588 16.5 7.450 10.146 7.450 10.146
multiply_cannon_metrocomm3 24660 15.4 0.073 0.076 5.103 7.925
multiply_cannon_sync_h2d 24660 15.4 6.378 7.451 6.378 7.451
init_scf_loop 11 6.9 0.000 0.000 7.445 7.446
dbcsr_mm_accdrv_process 52282 16.1 5.537 6.158 6.946 7.258
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.443 7.168
apply_single 110 13.6 0.000 0.001 6.442 7.168
qs_ot_get_p 110 10.4 0.001 0.001 6.444 6.624
sum_up_and_integrate 110 10.3 0.001 0.002 6.348 6.362
integrate_v_rspace 110 11.3 0.002 0.003 6.322 6.336
init_scf_run 11 5.9 0.000 0.001 6.242 6.243
scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.242 6.242
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.859 5.868
calculate_rho_elec 110 8.6 0.039 0.047 5.858 5.867
ot_diis_step 99 11.5 0.010 0.011 5.732 5.732
prepare_preconditioner 11 7.9 0.000 0.000 5.441 5.463
make_preconditioner 11 8.9 0.000 0.000 5.440 5.463
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.707 5.426
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.004 5.163
make_m2s 4110 13.4 0.056 0.060 4.192 4.658
qs_ot_p2m_diag 48 11.0 0.029 0.044 4.552 4.573
make_images 4110 14.4 0.405 0.464 4.080 4.541
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.080 4.080
pw_transfer 1331 11.6 0.065 0.071 3.570 3.714
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.464 3.607
wfi_extrapolate 11 7.9 0.001 0.001 3.501 3.501
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.479 3.494
cp_fm_diag_elpa_base 48 14.0 3.433 3.449 3.476 3.492
density_rs2pw 110 9.6 0.004 0.004 3.115 3.408
grid_integrate_task_list 110 12.3 3.154 3.376 3.154 3.376
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.281 3.348
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.252 3.254
fft_wrap_pw1pw2_140 451 13.1 0.357 0.376 2.960 3.105
calculate_dm_sparse 110 9.5 0.001 0.001 3.007 3.033
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.899 2.954
hybrid_alltoall_any 4261 16.3 0.105 0.454 1.973 2.748
make_images_data 4110 15.4 0.048 0.052 2.271 2.741
fft3d_ps 1111 14.6 1.115 1.346 2.556 2.713
calculate_first_density_matrix 1 7.0 0.000 0.000 2.642 2.645
cp_fm_cholesky_invert 11 10.9 2.520 2.527 2.520 2.527
mp_sum_l 6594 12.7 1.774 2.447 1.774 2.447
grid_collocate_task_list 110 9.6 2.169 2.292 2.169 2.292
potential_pw2rs 110 12.3 0.008 0.009 2.219 2.225
mp_alltoall_d11v 2046 13.8 1.762 2.123 1.762 2.123
acc_transpose_blocks 24660 15.4 0.115 0.119 1.959 1.993
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.960 1.975
jit_kernel_multiply 10 16.2 1.040 1.945 1.040 1.945
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.846 1.847
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.817 1.832
multiply_cannon_metrocomm4 22605 15.4 0.073 0.077 0.779 1.654
transfer_rs2pw 451 10.6 0.006 0.008 1.395 1.607
mp_allgather_i34 2055 14.4 0.571 1.589 0.571 1.589
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.573 1.584
mp_irecv_dv 57340 16.2 0.654 1.534 0.654 1.534
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.388 1.492
dbcsr_complete_redistribute 325 12.2 0.233 0.291 1.160 1.422
mp_waitany 10164 13.8 1.177 1.385 1.177 1.385
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.718000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.090909, yerr=7.656899
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 667.770880E+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 0.008 0.025 59.332 59.332
qs_mol_dyn_low 1 2.0 0.003 0.003 59.088 59.098
qs_forces 11 3.9 0.015 0.021 59.019 59.020
qs_energies 11 4.9 0.001 0.002 55.813 55.828
scf_env_do_scf 11 5.9 0.000 0.001 47.796 47.796
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.438 39.439
velocity_verlet 10 3.0 0.003 0.006 32.185 32.187
dbcsr_multiply_generic 2055 12.4 0.109 0.112 28.566 28.828
qs_scf_new_mos 99 7.5 0.001 0.001 24.889 24.982
qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.888 24.981
multiply_cannon 2055 13.4 0.213 0.221 22.468 23.770
ot_scf_mini 99 9.5 0.002 0.003 23.642 23.754
multiply_cannon_loop 2055 14.4 0.810 0.854 21.311 22.322
ot_mini 99 10.5 0.001 0.001 13.592 13.703
rebuild_ks_matrix 110 8.3 0.000 0.000 12.070 12.221
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.070 12.221
multiply_cannon_multrec 16440 15.4 3.688 5.351 9.899 11.490
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.618 10.750
mp_waitall_1 139946 16.5 6.765 9.765 6.765 9.765
qs_ot_get_derivative 99 11.5 0.001 0.001 9.212 9.321
init_scf_loop 11 6.9 0.000 0.000 8.324 8.325
multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.257 7.180
prepare_preconditioner 11 7.9 0.000 0.000 6.595 6.610
make_preconditioner 11 8.9 0.000 0.000 6.595 6.610
sum_up_and_integrate 110 10.3 0.001 0.002 6.239 6.269
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.906 6.246
integrate_v_rspace 110 11.3 0.003 0.003 6.213 6.242
dbcsr_mm_accdrv_process 34862 16.1 5.395 5.771 6.056 6.192
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.709 5.722
calculate_rho_elec 110 8.6 0.059 0.059 5.709 5.722
init_scf_run 11 5.9 0.000 0.001 5.630 5.630
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.630 5.630
qs_ot_get_p 110 10.4 0.001 0.001 5.237 5.397
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.846 5.363
apply_single 110 13.6 0.000 0.000 4.846 5.363
make_m2s 4110 13.4 0.049 0.052 4.070 4.454
ot_diis_step 99 11.5 0.011 0.011 4.352 4.352
make_images 4110 14.4 0.398 0.523 3.953 4.333
multiply_cannon_sync_h2d 16440 15.4 3.299 3.977 3.299 3.977
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.203 3.797
qs_ot_p2m_diag 48 11.0 0.042 0.044 3.632 3.640
pw_transfer 1331 11.6 0.065 0.071 3.576 3.586
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.470 3.483
grid_integrate_task_list 110 12.3 3.216 3.414 3.216 3.414
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.267 3.267
density_rs2pw 110 9.6 0.004 0.004 2.926 3.135
fft_wrap_pw1pw2_140 451 13.1 0.460 0.471 3.012 3.027
wfi_extrapolate 11 7.9 0.001 0.001 2.931 2.931
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.777 2.778
make_images_data 4110 15.4 0.046 0.050 2.287 2.766
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.746 2.756
cp_fm_diag_elpa_base 48 14.0 2.681 2.709 2.744 2.754
hybrid_alltoall_any 4261 16.3 0.108 0.380 1.991 2.732
calculate_first_density_matrix 1 7.0 0.000 0.000 2.607 2.609
cp_fm_cholesky_invert 11 10.9 2.564 2.572 2.564 2.572
calculate_dm_sparse 110 9.5 0.001 0.001 2.513 2.540
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.465 2.511
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.423 2.486
fft3d_ps 1111 14.6 1.119 1.126 2.387 2.398
grid_collocate_task_list 110 9.6 2.224 2.396 2.224 2.396
multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.864 2.364
mp_irecv_dv 48980 15.7 0.790 2.227 0.790 2.227
mp_sum_l 6594 12.7 1.401 2.115 1.401 2.115
potential_pw2rs 110 12.3 0.011 0.011 2.089 2.095
mp_alltoall_d11v 2046 13.8 1.754 2.059 1.754 2.059
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.953 1.966
dbcsr_complete_redistribute 325 12.2 0.322 0.348 1.401 1.836
cp_fm_upper_to_full 70 14.2 1.397 1.752 1.397 1.752
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.643 1.662
acc_transpose_blocks 16440 15.4 0.077 0.080 1.574 1.634
cp_fm_cholesky_decompose 22 10.9 1.541 1.572 1.541 1.572
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.363 1.501
mp_allgather_i34 2055 14.4 0.468 1.478 0.468 1.478
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.450 1.462
transfer_rs2pw 451 10.6 0.005 0.006 1.224 1.414
copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.970 1.409
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.272 1.285
mp_waitany 17072 13.8 1.100 1.277 1.100 1.277
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.332000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.909091, yerr=8.229156
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 733.179904E+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 0.015 0.029 66.187 66.188
qs_mol_dyn_low 1 2.0 0.004 0.010 65.887 65.896
qs_forces 11 3.9 0.007 0.023 65.784 65.790
qs_energies 11 4.9 0.003 0.012 62.350 62.363
scf_env_do_scf 11 5.9 0.001 0.001 53.777 53.779
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.140 42.140
velocity_verlet 10 3.0 0.002 0.006 37.229 37.233
dbcsr_multiply_generic 2055 12.4 0.117 0.122 30.978 31.164
qs_scf_new_mos 99 7.5 0.001 0.001 27.489 27.591
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.489 27.590
ot_scf_mini 99 9.5 0.003 0.003 25.806 25.907
multiply_cannon 2055 13.4 0.239 0.255 23.993 25.218
multiply_cannon_loop 2055 14.4 1.437 1.476 22.437 22.966
ot_mini 99 10.5 0.001 0.002 14.841 14.953
multiply_cannon_multrec 24660 15.4 4.076 6.761 13.269 14.542
rebuild_ks_matrix 110 8.3 0.000 0.000 12.070 12.190
qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.027 12.070 12.189
init_scf_loop 11 6.9 0.001 0.003 11.594 11.595
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.659 10.763
qs_ot_get_derivative 99 11.5 0.001 0.001 10.652 10.750
dbcsr_mm_accdrv_process 52304 16.0 8.007 9.646 9.033 9.950
prepare_preconditioner 11 7.9 0.000 0.000 9.794 9.808
make_preconditioner 11 8.9 0.003 0.025 9.794 9.808
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.018 9.497
sum_up_and_integrate 110 10.3 0.002 0.006 6.253 6.265
integrate_v_rspace 110 11.3 0.003 0.003 6.226 6.238
mp_waitall_1 121746 16.5 4.086 6.136 4.086 6.136
qs_ot_get_p 110 10.4 0.001 0.001 5.802 5.945
make_m2s 4110 13.4 0.059 0.061 5.363 5.859
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.848 5.856
calculate_rho_elec 110 8.6 0.078 0.081 5.847 5.856
init_scf_run 11 5.9 0.000 0.001 5.748 5.748
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.748 5.748
make_images 4110 14.4 0.572 0.697 5.222 5.715
cp_fm_upper_to_full 70 14.2 3.365 4.883 3.365 4.883
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.060 4.162
apply_single 110 13.6 0.000 0.000 4.060 4.161
ot_diis_step 99 11.5 0.012 0.017 4.152 4.152
qs_ot_p2m_diag 48 11.0 0.055 0.064 3.930 3.945
dbcsr_complete_redistribute 325 12.2 0.405 0.451 2.666 3.816
pw_transfer 1331 11.6 0.065 0.073 3.771 3.802
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.665 3.699
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.558 3.610
grid_integrate_task_list 110 12.3 3.283 3.455 3.283 3.455
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.365 3.417
cp_dbcsr_syevd 48 12.0 0.003 0.005 3.371 3.371
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.140 3.281
fft_wrap_pw1pw2_140 451 13.1 0.529 0.544 3.157 3.194
hybrid_alltoall_any 4261 16.3 0.122 0.456 2.278 3.140
density_rs2pw 110 9.6 0.004 0.004 2.965 3.130
make_images_data 4110 15.4 0.048 0.052 2.638 3.109
calculate_dm_sparse 110 9.5 0.001 0.001 3.056 3.088
wfi_extrapolate 11 7.9 0.001 0.001 3.010 3.010
multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.345 2.997
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.974 2.978
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.765 2.887
mp_alltoall_i22 605 13.7 1.687 2.859 1.687 2.859
cp_fm_diag_elpa 48 13.0 0.000 0.001 2.839 2.849
cp_fm_diag_elpa_base 48 14.0 2.691 2.748 2.835 2.846
calculate_first_density_matrix 1 7.0 0.001 0.004 2.643 2.645
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.593 2.632
multiply_cannon_sync_h2d 24660 15.4 2.408 2.625 2.408 2.625
acc_transpose_blocks 24660 15.4 0.111 0.114 2.476 2.595
cp_fm_cholesky_invert 11 10.9 2.566 2.574 2.566 2.574
fft3d_ps 1111 14.6 1.152 1.192 2.492 2.512
grid_collocate_task_list 110 9.6 2.260 2.462 2.260 2.462
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.296 2.300
potential_pw2rs 110 12.3 0.013 0.013 2.042 2.045
mp_alltoall_d11v 2046 13.8 1.797 1.998 1.797 1.998
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.805 1.835
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.005 1.614 1.716
cp_fm_cholesky_decompose 22 10.9 1.645 1.694 1.645 1.694
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.651 1.665
jit_kernel_multiply 8 15.8 0.678 1.652 0.678 1.652
mp_allgather_i34 2055 14.4 0.640 1.641 0.640 1.641
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.615 1.629
multiply_cannon_metrocomm4 20550 15.4 0.059 0.061 0.828 1.562
acc_transpose_blocks_sync 73980 16.4 1.450 1.562 1.450 1.562
mp_irecv_dv 62702 16.1 0.726 1.479 0.726 1.479
mp_sum_l 6594 12.7 0.939 1.424 0.939 1.424
transfer_rs2pw 451 10.6 0.005 0.006 1.207 1.413
mp_waitany 13376 13.8 1.077 1.341 1.077 1.341
qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.236 1.335
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.188000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.818182, yerr=8.809274
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 850.239488E+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 0.009 0.024 55.729 55.729
qs_mol_dyn_low 1 2.0 0.003 0.003 55.451 55.461
qs_forces 11 3.9 0.003 0.003 55.386 55.386
qs_energies 11 4.9 0.001 0.002 51.740 51.745
scf_env_do_scf 11 5.9 0.000 0.001 43.083 43.083
scf_env_do_scf_inner_loop 99 6.5 0.019 0.025 35.417 35.418
velocity_verlet 10 3.0 0.002 0.003 31.025 31.028
dbcsr_multiply_generic 2055 12.4 0.107 0.117 23.689 23.849
qs_scf_new_mos 99 7.5 0.001 0.001 20.763 20.810
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.762 20.809
ot_scf_mini 99 9.5 0.002 0.002 19.503 19.532
multiply_cannon 2055 13.4 0.242 0.253 18.015 19.276
multiply_cannon_loop 2055 14.4 0.604 0.626 16.742 17.086
rebuild_ks_matrix 110 8.3 0.000 0.000 11.674 11.695
qs_ks_build_kohn_sham_matrix 110 9.3 0.033 0.037 11.674 11.694
ot_mini 99 10.5 0.001 0.001 10.809 10.830
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.389 10.404
multiply_cannon_multrec 8220 15.4 3.217 4.438 7.978 8.914
init_scf_loop 11 6.9 0.000 0.000 7.620 7.621
mp_waitall_1 103326 16.6 5.756 7.265 5.756 7.265
qs_ot_get_derivative 99 11.5 0.001 0.001 7.137 7.167
sum_up_and_integrate 110 10.3 0.001 0.002 6.215 6.227
integrate_v_rspace 110 11.3 0.003 0.003 6.189 6.201
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.047 6.059
calculate_rho_elec 110 8.6 0.112 0.113 6.046 6.059
prepare_preconditioner 11 7.9 0.000 0.000 5.958 5.980
make_preconditioner 11 8.9 0.000 0.000 5.958 5.980
dbcsr_mm_accdrv_process 17442 15.9 3.191 4.378 4.622 5.650
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.541 5.614
init_scf_run 11 5.9 0.000 0.001 5.540 5.540
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.540 5.540
qs_ot_get_p 110 10.4 0.001 0.001 4.760 4.772
make_m2s 4110 13.4 0.038 0.039 4.231 4.526
make_images 4110 14.4 0.647 0.707 4.100 4.395
multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.968 4.379
pw_transfer 1331 11.6 0.065 0.070 4.081 4.089
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.973 3.985
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.727 3.799
apply_single 110 13.6 0.000 0.000 3.727 3.799
ot_diis_step 99 11.5 0.012 0.012 3.649 3.649
grid_integrate_task_list 110 12.3 3.366 3.514 3.366 3.514
fft_wrap_pw1pw2_140 451 13.1 0.719 0.732 3.453 3.466
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.403 3.407
density_rs2pw 110 9.6 0.004 0.004 3.022 3.173
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.062 3.063
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.869 2.871
cp_fm_cholesky_invert 11 10.9 2.840 2.843 2.840 2.843
hybrid_alltoall_any 4261 16.3 0.199 0.849 2.302 2.830
calculate_first_density_matrix 1 7.0 0.000 0.000 2.735 2.736
wfi_extrapolate 11 7.9 0.001 0.001 2.709 2.709
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.663 2.663
make_images_data 4110 15.4 0.040 0.047 2.266 2.662
calculate_dm_sparse 110 9.5 0.001 0.001 2.585 2.619
fft3d_ps 1111 14.6 1.291 1.298 2.517 2.532
grid_collocate_task_list 110 9.6 2.368 2.518 2.368 2.518
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.483 2.516
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.489 2.497
cp_fm_diag_elpa_base 48 14.0 2.434 2.458 2.488 2.495
multiply_cannon_sync_h2d 8220 15.4 2.378 2.441 2.378 2.441
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.051 2.081
potential_pw2rs 110 12.3 0.015 0.016 2.017 2.019
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.787 2.001
mp_alltoall_d11v 2046 13.8 1.747 1.977 1.747 1.977
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.918 1.934
jit_kernel_multiply 8 15.6 1.115 1.744 1.115 1.744
cp_fm_cholesky_decompose 22 10.9 1.667 1.696 1.667 1.696
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.614 1.619
qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.494 1.606
dbcsr_complete_redistribute 325 12.2 0.551 0.587 1.446 1.601
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.528 1.538
mp_allgather_i34 2055 14.4 0.440 1.535 0.440 1.535
acc_transpose_blocks 8220 15.4 0.040 0.041 1.439 1.505
qs_create_task_list 11 7.9 0.000 0.001 1.204 1.298
generate_qs_task_list 11 8.9 0.373 0.440 1.203 1.297
transfer_rs2pw 451 10.6 0.005 0.005 1.113 1.293
mp_waitany 9240 13.8 1.057 1.240 1.057 1.240
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.203 1.229
multiply_cannon_metrocomm1 8220 15.4 0.022 0.022 0.700 1.119
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.729000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=803.272727, yerr=9.430038
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 1.379410E+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 0.013 0.033 87.883 87.884
qs_mol_dyn_low 1 2.0 0.003 0.003 87.508 87.520
qs_forces 11 3.9 0.010 0.010 87.438 87.438
qs_energies 11 4.9 0.008 0.009 83.247 83.249
scf_env_do_scf 11 5.9 0.000 0.001 73.055 73.056
velocity_verlet 10 3.0 0.002 0.002 55.850 55.857
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.939 44.941
dbcsr_multiply_generic 2055 12.4 0.124 0.128 29.487 29.580
init_scf_loop 11 6.9 0.000 0.000 28.045 28.050
qs_scf_new_mos 99 7.5 0.001 0.001 26.892 26.917
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.891 26.917
prepare_preconditioner 11 7.9 0.000 0.000 26.019 26.025
make_preconditioner 11 8.9 0.000 0.000 26.019 26.025
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.334 25.484
ot_scf_mini 99 9.5 0.002 0.002 25.088 25.105
multiply_cannon 2055 13.4 0.345 0.372 22.379 23.196
multiply_cannon_loop 2055 14.4 0.824 0.843 20.588 20.856
cp_fm_upper_to_full 70 14.2 12.575 17.969 12.575 17.969
ot_mini 99 10.5 0.001 0.001 14.107 14.122
rebuild_ks_matrix 110 8.3 0.000 0.001 14.041 14.048
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.040 14.048
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.741 12.752
dbcsr_complete_redistribute 325 12.2 1.014 1.038 7.265 10.364
multiply_cannon_multrec 8220 15.4 4.055 4.219 9.737 9.851
qs_ot_get_derivative 99 11.5 0.001 0.001 9.539 9.556
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.236 9.337
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.669 8.748
mp_alltoall_i22 605 13.7 5.292 8.384 5.292 8.384
mp_waitall_1 84994 16.7 7.450 8.235 7.450 8.235
qs_rho_update_rho_low 110 7.6 0.001 0.001 7.528 7.559
calculate_rho_elec 110 8.6 0.222 0.223 7.527 7.558
sum_up_and_integrate 110 10.3 0.002 0.002 6.957 6.973
integrate_v_rspace 110 11.3 0.004 0.004 6.929 6.945
init_scf_run 11 5.9 0.000 0.001 5.920 5.920
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.920 5.920
pw_transfer 1331 11.6 0.074 0.075 5.851 5.857
make_m2s 4110 13.4 0.043 0.043 5.339 5.826
dbcsr_mm_accdrv_process 11614 15.7 3.811 4.450 5.534 5.755
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.735 5.741
qs_ot_get_p 110 10.4 0.001 0.001 5.687 5.724
make_images 4110 14.4 0.880 0.936 5.149 5.635
cp_fm_cholesky_invert 11 10.9 5.241 5.245 5.241 5.245
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.815 5.201
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.698 5.161
apply_single 110 13.6 0.000 0.000 4.698 5.161
fft_wrap_pw1pw2_140 451 13.1 1.366 1.371 5.031 5.037
ot_diis_step 99 11.5 0.015 0.016 4.550 4.550
qs_ot_p2m_diag 48 11.0 0.151 0.156 4.112 4.119
density_rs2pw 110 9.6 0.004 0.004 3.981 4.007
grid_integrate_task_list 110 12.3 3.679 3.735 3.679 3.735
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.649 3.651
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.592 3.593
hybrid_alltoall_any 4261 16.3 0.264 0.565 2.802 3.538
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.037 3.481
fft3d_ps 1111 14.6 1.881 1.888 3.442 3.450
make_images_data 4110 15.4 0.045 0.048 2.789 3.417
wfi_extrapolate 11 7.9 0.001 0.001 3.323 3.323
calculate_dm_sparse 110 9.5 0.001 0.001 3.179 3.207
multiply_cannon_sync_h2d 8220 15.4 3.129 3.147 3.129 3.147
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.001 3.001
cp_fm_diag_elpa_base 48 14.0 2.465 2.661 2.999 2.999
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.889 2.890
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.685 2.708
grid_collocate_task_list 110 9.6 2.669 2.705 2.669 2.705
calculate_first_density_matrix 1 7.0 0.000 0.001 2.474 2.477
potential_pw2rs 110 12.3 0.021 0.022 2.466 2.469
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.392 2.397
qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.180 2.240
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.119 2.232
mp_alltoall_d11v 2046 13.8 2.076 2.121 2.076 2.121
cp_fm_cholesky_decompose 22 10.9 1.987 2.007 1.987 2.007
qs_create_task_list 11 7.9 0.000 0.001 1.871 1.916
generate_qs_task_list 11 8.9 0.727 0.780 1.871 1.915
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.901 1.905
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.756 1.778
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.884000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1250.727273, yerr=52.152035
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 631.492608E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009000E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175955383376
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57505.
MP_Allreduce 11129 795.
MP_Sync 87
MP_Alltoall 2226 3004121.
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 0.048 0.083 207.705 207.706
qs_mol_dyn_low 1 2.0 0.003 0.004 207.102 207.115
qs_forces 11 3.9 0.010 0.015 207.017 207.018
qs_energies 11 4.9 0.006 0.009 201.450 201.475
scf_env_do_scf 11 5.9 0.001 0.001 185.002 185.006
scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 164.674 164.676
dbcsr_multiply_generic 2507 12.6 0.178 0.183 126.302 127.020
qs_scf_new_mos 117 7.6 0.001 0.001 125.359 125.669
qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.358 125.669
velocity_verlet 10 3.0 0.002 0.005 123.406 123.407
ot_scf_mini 117 9.6 0.003 0.003 118.666 118.923
multiply_cannon 2507 13.6 0.237 0.248 102.044 103.738
multiply_cannon_loop 2507 14.6 2.391 2.438 99.879 101.403
ot_mini 117 10.6 0.001 0.001 67.005 67.274
multiply_cannon_multrec 60168 15.6 31.722 33.646 41.635 43.824
qs_ot_get_derivative 117 11.6 0.001 0.001 42.151 42.388
rebuild_ks_matrix 128 8.3 0.001 0.001 33.434 33.821
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.433 33.820
mp_waitall_1 267128 16.5 29.450 32.503 29.450 32.503
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.025 30.373
qs_ot_get_p 128 10.4 0.001 0.001 29.522 29.879
multiply_cannon_sync_h2d 60168 15.6 26.182 27.829 26.182 27.829
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.352 25.381
apply_single 128 13.6 0.001 0.001 24.352 25.380
ot_diis_step 117 11.6 0.008 0.008 24.614 24.615
qs_ot_p2m_diag 83 11.4 0.079 0.091 22.790 22.867
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.471 20.661
init_scf_loop 11 6.9 0.001 0.001 20.254 20.255
cp_dbcsr_syevd 83 12.4 0.005 0.005 19.981 19.981
multiply_cannon_metrocomm3 60168 15.6 0.116 0.123 16.509 18.834
cp_fm_diag_elpa 83 13.4 0.000 0.000 17.009 17.038
cp_fm_diag_elpa_base 83 14.4 16.936 16.968 17.004 17.035
prepare_preconditioner 11 7.9 0.000 0.000 15.684 15.718
make_preconditioner 11 8.9 0.000 0.000 15.684 15.718
make_full_inverse_cholesky 11 9.9 0.000 0.000 14.913 15.069
make_m2s 5014 13.6 0.105 0.114 13.860 14.323
make_images 5014 14.6 0.397 0.415 13.674 14.148
sum_up_and_integrate 128 10.3 0.002 0.004 13.934 13.950
integrate_v_rspace 128 11.3 0.003 0.004 13.876 13.893
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.101 13.214
calculate_rho_elec 128 8.7 0.045 0.064 13.100 13.213
init_scf_run 11 5.9 0.000 0.001 12.289 12.290
scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.289 12.290
mp_sum_l 7950 12.9 9.137 10.303 9.137 10.303
dbcsr_mm_accdrv_process 124484 16.2 4.794 4.936 9.487 10.003
wfi_extrapolate 11 7.9 0.001 0.001 9.005 9.005
cp_fm_cholesky_invert 11 10.9 8.902 8.911 8.902 8.911
calculate_dm_sparse 128 9.5 0.001 0.001 8.540 8.641
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.189 8.302
multiply_cannon_metrocomm1 60168 15.6 0.093 0.097 6.481 8.279
qs_ot_get_orbitals 117 10.6 0.001 0.001 8.053 8.125
pw_transfer 1547 11.6 0.073 0.094 7.594 7.768
make_images_data 5014 15.6 0.065 0.073 6.782 7.750
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.393 7.571
grid_integrate_task_list 128 12.3 7.072 7.492 7.072 7.492
density_rs2pw 128 9.7 0.006 0.006 6.743 7.454
hybrid_alltoall_any 5200 16.5 0.294 2.267 5.954 7.156
fft_wrap_pw1pw2_140 523 13.2 0.857 0.896 6.487 6.670
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.641 6.652
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.790 5.868
fft3d_ps 1291 14.7 2.194 2.843 5.402 5.722
mp_alltoall_d11v 2415 14.1 4.321 5.547 4.321 5.547
grid_collocate_task_list 128 9.7 4.844 5.277 4.844 5.277
cp_fm_cholesky_decompose 22 10.9 4.591 4.604 4.591 4.604
potential_pw2rs 128 12.3 0.009 0.010 4.421 4.440
mp_sum_d 4481 12.1 3.447 4.215 3.447 4.215
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.706000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.181818, yerr=5.669988
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 2.183246E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 5975232 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.7
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 844.001280E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100943E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703955E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70860 2317615104
32768 < size <= 131072 722992 55511613440
131072 < size <= 4194304 1375664 1398181724160
4194304 < size <= 16777216 154704 1463834845264
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57958.
MP_Allreduce 11128 958.
MP_Sync 87
MP_Alltoall 1969 6378638.
MP_SendRecv 12032 47072.
MP_ISendRecv 12032 47072.
MP_Wait 25916
MP_ISend 11748 212467.
MP_IRecv 11748 212467.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.018 0.061 189.335 189.337
qs_mol_dyn_low 1 2.0 0.003 0.004 188.841 188.909
qs_forces 11 3.9 0.005 0.006 188.741 188.742
qs_energies 11 4.9 0.005 0.026 181.982 181.998
scf_env_do_scf 11 5.9 0.001 0.002 165.618 165.628
scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 133.037 133.040
velocity_verlet 10 3.0 0.003 0.008 118.806 118.808
dbcsr_multiply_generic 2507 12.6 0.188 0.194 97.276 98.453
qs_scf_new_mos 117 7.6 0.001 0.001 94.411 94.867
qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.411 94.866
ot_scf_mini 117 9.6 0.004 0.005 89.612 90.167
multiply_cannon 2507 13.6 0.505 0.570 77.237 81.412
multiply_cannon_loop 2507 14.6 1.557 1.628 73.834 76.540
ot_mini 117 10.6 0.001 0.001 50.180 50.671
mp_waitall_1 214728 16.6 23.680 39.493 23.680 39.493
multiply_cannon_multrec 30084 15.6 21.127 25.664 31.735 36.602
rebuild_ks_matrix 128 8.3 0.001 0.001 32.295 32.973
qs_ks_build_kohn_sham_matrix 128 9.3 0.022 0.031 32.294 32.973
init_scf_loop 11 6.9 0.001 0.003 32.493 32.494
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.033 29.670
multiply_cannon_metrocomm3 30084 15.6 0.098 0.106 15.374 29.466
qs_ot_get_derivative 117 11.6 0.001 0.002 28.312 28.854
prepare_preconditioner 11 7.9 0.000 0.000 28.169 28.244
make_preconditioner 11 8.9 0.000 0.004 28.169 28.244
make_full_inverse_cholesky 11 9.9 0.000 0.000 26.862 27.391
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.987 23.043
apply_single 128 13.6 0.001 0.001 21.986 23.043
qs_ot_get_p 128 10.4 0.001 0.002 21.437 22.019
ot_diis_step 117 11.6 0.015 0.015 21.688 21.690
multiply_cannon_sync_h2d 30084 15.6 18.162 20.758 18.162 20.758
cp_fm_cholesky_invert 11 10.9 16.520 16.532 16.520 16.532
qs_ot_p2m_diag 83 11.4 0.188 0.216 16.463 16.496
make_m2s 5014 13.6 0.086 0.091 14.082 15.781
make_images 5014 14.6 1.161 1.361 13.865 15.565
cp_dbcsr_syevd 83 12.4 0.006 0.007 15.259 15.260
sum_up_and_integrate 128 10.3 0.002 0.004 13.966 13.993
integrate_v_rspace 128 11.3 0.003 0.004 13.906 13.935
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.447 13.476
calculate_rho_elec 128 8.7 0.087 0.103 13.446 13.476
cp_fm_diag_elpa 83 13.4 0.000 0.001 11.967 11.996
cp_fm_diag_elpa_base 83 14.4 11.712 11.799 11.960 11.984
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.262 11.656
init_scf_run 11 5.9 0.000 0.001 11.474 11.475
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.474 11.475
multiply_cannon_metrocomm4 27577 15.6 0.099 0.113 3.809 10.796
dbcsr_mm_accdrv_process 62242 16.2 5.541 6.101 10.052 10.611
mp_irecv_dv 69486 16.3 3.609 10.398 3.609 10.398
make_images_data 5014 15.6 0.065 0.076 8.301 10.302
hybrid_alltoall_any 5200 16.5 0.348 1.565 7.308 10.157
pw_transfer 1547 11.6 0.084 0.098 8.550 8.609
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.327 8.388
wfi_extrapolate 11 7.9 0.001 0.001 8.382 8.382
density_rs2pw 128 9.7 0.006 0.006 7.020 7.516
grid_integrate_task_list 128 12.3 7.161 7.494 7.161 7.494
fft_wrap_pw1pw2_140 523 13.2 0.934 0.955 7.371 7.444
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.298 7.111
cp_fm_cholesky_decompose 22 10.9 6.813 6.893 6.813 6.893
calculate_dm_sparse 128 9.5 0.001 0.001 6.467 6.602
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.095 6.104
mp_sum_l 7950 12.9 4.176 6.053 4.176 6.053
fft3d_ps 1291 14.7 2.826 3.004 5.882 5.941
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.361 5.434
grid_collocate_task_list 128 9.7 5.007 5.364 5.007 5.364
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.186 5.358
mp_alltoall_d11v 2415 14.1 4.598 5.314 4.598 5.314
mp_allgather_i34 2507 14.6 1.920 5.008 1.920 5.008
potential_pw2rs 128 12.3 0.016 0.018 4.451 4.467
dbcsr_complete_redistribute 395 12.7 0.757 0.829 3.076 3.932
mp_sum_d 4481 12.1 2.619 3.919 2.619 3.919
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.337000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=804.000000, yerr=2.132007
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 2.928533E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 3984192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1695.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 988.618752E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1042912
MPI messages size (bytes):
total size 2.716210E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.604448E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 281856 36943429632
131072 < size <= 4194304 660064 996105256960
4194304 < size <= 16777216 65632 931531265168
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 58208.
MP_Allreduce 11082 999.
MP_Sync 87
MP_Alltoall 1712 9388896.
MP_SendRecv 7936 75008.
MP_ISendRecv 7936 75008.
MP_Wait 21820
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.027 173.931 173.932
qs_mol_dyn_low 1 2.0 0.003 0.003 173.556 173.569
qs_forces 11 3.9 0.004 0.004 173.460 173.462
qs_energies 11 4.9 0.001 0.002 166.919 166.930
scf_env_do_scf 11 5.9 0.001 0.001 151.306 151.308
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 116.628 116.629
velocity_verlet 10 3.0 0.001 0.002 111.441 111.443
dbcsr_multiply_generic 2507 12.6 0.186 0.197 81.606 82.864
qs_scf_new_mos 117 7.6 0.001 0.001 79.742 80.124
qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.741 80.123
ot_scf_mini 117 9.6 0.003 0.004 75.498 75.922
multiply_cannon 2507 13.6 0.520 0.548 62.111 66.661
multiply_cannon_loop 2507 14.6 1.123 1.193 59.033 62.313
ot_mini 117 10.6 0.001 0.001 42.186 42.623
init_scf_loop 11 6.9 0.000 0.002 34.581 34.582
mp_waitall_1 170520 16.6 24.156 33.187 24.156 33.187
prepare_preconditioner 11 7.9 0.000 0.000 30.604 30.651
make_preconditioner 11 8.9 0.000 0.000 30.604 30.651
rebuild_ks_matrix 128 8.3 0.001 0.001 30.044 30.617
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.044 30.616
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.239 29.660
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.084 27.608
multiply_cannon_multrec 20056 15.6 13.255 15.926 22.571 25.373
multiply_cannon_metrocomm3 20056 15.6 0.061 0.065 15.068 24.659
qs_ot_get_derivative 117 11.6 0.001 0.002 22.764 23.187
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.445 20.393
apply_single 128 13.6 0.001 0.001 19.445 20.392
ot_diis_step 117 11.6 0.018 0.019 19.309 19.310
qs_ot_get_p 128 10.4 0.001 0.001 18.668 19.197
make_m2s 5014 13.6 0.078 0.083 14.469 15.776
make_images 5014 14.6 1.145 1.235 14.231 15.529
multiply_cannon_sync_h2d 20056 15.6 13.700 15.211 13.700 15.211
qs_ot_p2m_diag 83 11.4 0.264 0.271 14.395 14.403
cp_fm_cholesky_invert 11 10.9 14.168 14.176 14.168 14.176
sum_up_and_integrate 128 10.3 0.002 0.003 13.812 13.836
integrate_v_rspace 128 11.3 0.003 0.003 13.753 13.773
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.499 13.538
calculate_rho_elec 128 8.7 0.129 0.143 13.498 13.537
cp_dbcsr_syevd 83 12.4 0.005 0.005 13.346 13.346
init_scf_run 11 5.9 0.000 0.001 10.626 10.626
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.626 10.626
make_images_data 5014 15.6 0.063 0.072 8.632 10.395
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.186 10.204
cp_fm_diag_elpa_base 83 14.4 9.778 9.944 10.183 10.201
hybrid_alltoall_any 5200 16.5 0.446 2.021 7.502 9.809
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.998 9.299
multiply_cannon_metrocomm4 17549 15.6 0.065 0.074 3.401 9.040
dbcsr_mm_accdrv_process 41502 16.2 5.632 5.941 8.771 8.891
pw_transfer 1547 11.6 0.084 0.100 8.697 8.796
mp_irecv_dv 50230 16.2 3.273 8.792 3.273 8.792
fft_wrap_pw1pw2 1291 12.7 0.010 0.010 8.474 8.579
grid_integrate_task_list 128 12.3 7.311 7.669 7.311 7.669
fft_wrap_pw1pw2_140 523 13.2 1.054 1.086 7.545 7.654
wfi_extrapolate 11 7.9 0.001 0.001 7.405 7.405
cp_fm_upper_to_full 105 14.8 5.803 7.336 5.803 7.336
cp_fm_cholesky_decompose 22 10.9 7.208 7.250 7.208 7.250
density_rs2pw 128 9.7 0.005 0.006 6.876 7.192
dbcsr_complete_redistribute 395 12.7 1.161 1.196 4.644 6.368
calculate_dm_sparse 128 9.5 0.001 0.001 5.838 5.928
fft3d_ps 1291 14.7 2.818 3.061 5.797 5.893
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.609 5.616
grid_collocate_task_list 128 9.7 5.151 5.518 5.151 5.518
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.498 5.219
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.588 5.187
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.621 4.807
mp_sum_l 7950 12.9 3.185 4.766 3.185 4.766
mp_allgather_i34 2507 14.6 1.563 4.749 1.563 4.749
mp_alltoall_d11v 2415 14.1 4.228 4.697 4.228 4.697
potential_pw2rs 128 12.3 0.021 0.023 4.275 4.283
transfer_fm_to_dbcsr 11 9.9 0.020 0.024 2.345 4.061
mp_alltoall_i22 716 14.1 2.046 3.985 2.046 3.985
qs_ot_get_orbitals 117 10.6 0.001 0.001 3.897 3.925
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.705 3.706
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.457 3.505
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.932000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=925.727273, yerr=20.578413
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.228663E+12 0.0% 0.0% 100.0%
flops max/rank 4.387043E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806316384 0.0% 0.0% 100.0%
number of processed stacks 6024576 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1129.8
marketing flops 145.647559E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 1.168290E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1152312
MPI messages size (bytes):
total size 2.039354E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.769794E+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 321600 36333158400
131072 < size <= 4194304 721560 792041881600
4194304 < size <= 16777216 70800 669921260160
16777216 < size 30960 541065216000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4024 57894.
MP_Allreduce 11137 1080.
MP_Sync 87
MP_Alltoall 1724 12509439.
MP_SendRecv 5934 75008.
MP_ISendRecv 5934 75008.
MP_Wait 22612
MP_ISend 15064 244788.
MP_IRecv 15064 244788.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.010 0.029 188.044 188.045
qs_mol_dyn_low 1 2.0 0.003 0.005 187.640 187.654
qs_forces 11 3.9 0.007 0.008 187.508 187.515
qs_energies 11 4.9 0.008 0.010 180.421 180.434
scf_env_do_scf 11 5.9 0.004 0.011 163.834 163.845
velocity_verlet 10 3.0 0.002 0.005 125.130 125.133
scf_env_do_scf_inner_loop 118 6.6 0.003 0.010 117.699 117.700
dbcsr_multiply_generic 2527 12.6 0.193 0.198 81.426 82.293
qs_scf_new_mos 118 7.6 0.001 0.001 81.091 81.391
qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.090 81.390
ot_scf_mini 118 9.6 0.003 0.004 76.351 76.675
multiply_cannon 2527 13.6 0.561 0.600 56.334 58.601
multiply_cannon_loop 2527 14.6 1.879 1.931 52.419 54.362
init_scf_loop 11 6.9 0.001 0.003 46.011 46.016
ot_mini 118 10.6 0.001 0.001 43.393 43.709
prepare_preconditioner 11 7.9 0.000 0.000 41.910 41.945
make_preconditioner 11 8.9 0.000 0.000 41.910 41.945
make_full_inverse_cholesky 11 9.9 0.010 0.022 35.562 40.589
multiply_cannon_multrec 30324 15.6 13.825 18.895 26.813 31.538
rebuild_ks_matrix 129 8.3 0.001 0.001 29.519 29.818
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 29.518 29.817
mp_waitall_1 149060 16.7 17.277 28.432 17.277 28.432
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.662 26.934
qs_ot_get_derivative 118 11.6 0.001 0.002 23.574 23.911
make_m2s 5054 13.6 0.092 0.097 20.672 21.858
make_images 5054 14.6 1.950 2.465 20.362 21.544
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.218 19.846
apply_single 129 13.6 0.001 0.001 19.218 19.845
ot_diis_step 118 11.6 0.018 0.019 19.690 19.692
qs_ot_get_p 129 10.4 0.001 0.001 18.931 19.259
cp_fm_upper_to_full 105 14.8 11.488 16.918 11.488 16.918
multiply_cannon_metrocomm3 30324 15.6 0.049 0.051 6.262 16.055
cp_fm_cholesky_invert 11 10.9 15.926 15.934 15.926 15.934
qs_ot_p2m_diag 83 11.4 0.342 0.389 14.726 14.779
sum_up_and_integrate 129 10.3 0.002 0.003 14.019 14.043
integrate_v_rspace 129 11.3 0.003 0.004 13.958 13.985
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.840 13.888
calculate_rho_elec 129 8.7 0.171 0.187 13.839 13.887
cp_dbcsr_syevd 83 12.4 0.005 0.005 13.328 13.330
make_images_data 5054 15.6 0.065 0.070 11.184 13.127
dbcsr_mm_accdrv_process 62756 16.2 8.538 9.507 12.556 13.052
dbcsr_complete_redistribute 395 12.7 1.473 1.598 9.043 12.843
hybrid_alltoall_any 5240 16.5 0.529 2.264 9.872 12.165
multiply_cannon_sync_h2d 30324 15.6 10.566 11.642 10.566 11.642
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.694 11.481
init_scf_run 11 5.9 0.000 0.001 10.690 10.691
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.689 10.691
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.946 10.185
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.140 10.157
cp_fm_diag_elpa_base 83 14.4 9.173 9.476 10.132 10.148
transfer_fm_to_dbcsr 11 9.9 0.001 0.008 6.326 10.048
mp_alltoall_i22 718 14.1 5.602 9.322 5.602 9.322
pw_transfer 1559 11.6 0.086 0.102 9.198 9.249
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.971 9.029
fft_wrap_pw1pw2_140 527 13.2 1.255 1.293 7.999 8.072
grid_integrate_task_list 129 12.3 7.589 8.007 7.589 8.007
wfi_extrapolate 11 7.9 0.001 0.001 7.633 7.633
cp_fm_cholesky_decompose 22 10.9 7.428 7.524 7.428 7.524
density_rs2pw 129 9.7 0.005 0.006 6.826 7.278
multiply_cannon_metrocomm4 25270 15.6 0.080 0.089 2.749 7.112
mp_irecv_dv 76685 16.2 2.598 6.844 2.598 6.844
calculate_dm_sparse 129 9.5 0.001 0.001 6.430 6.509
fft3d_ps 1301 14.7 3.004 3.046 5.998 6.046
grid_collocate_task_list 129 9.7 5.330 5.799 5.330 5.799
mp_alltoall_d11v 2423 14.1 4.978 5.693 4.978 5.693
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.454 5.509
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.601 4.689
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.380 4.461
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.401 4.405
qs_ot_get_orbitals 118 10.6 0.001 0.001 4.314 4.374
potential_pw2rs 129 12.3 0.023 0.023 4.267 4.276
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.045000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1096.454545, yerr=15.423498
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796579E+12 0.0% 0.0% 100.0%
flops max/rank 5.820059E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705500928 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 1.535484E+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 716108638608
-------------------------------------------------------------------------------
- -
- 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 3997 58273.
MP_Allreduce 11070 1167.
MP_Sync 86
MP_Alltoall 1700 18828160.
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 0.012 0.029 167.099 167.100
qs_mol_dyn_low 1 2.0 0.003 0.003 166.644 166.684
qs_forces 11 3.9 0.004 0.004 166.526 166.528
qs_energies 11 4.9 0.002 0.002 159.091 159.097
scf_env_do_scf 11 5.9 0.001 0.001 141.951 141.959
velocity_verlet 10 3.0 0.001 0.002 109.296 109.302
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 106.720 106.722
dbcsr_multiply_generic 2485 12.5 0.183 0.190 71.030 71.379
qs_scf_new_mos 116 7.6 0.001 0.001 70.099 70.185
qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.098 70.184
ot_scf_mini 116 9.6 0.003 0.004 65.732 65.782
multiply_cannon 2485 13.5 0.559 0.578 52.622 56.032
multiply_cannon_loop 2485 14.5 0.798 0.839 49.653 50.308
ot_mini 116 10.6 0.001 0.001 36.812 36.860
init_scf_loop 11 6.9 0.000 0.001 35.084 35.086
prepare_preconditioner 11 7.9 0.000 0.000 31.152 31.187
make_preconditioner 11 8.9 0.000 0.000 31.152 31.187
mp_waitall_1 124680 16.7 24.201 30.389 24.201 30.389
make_full_inverse_cholesky 11 9.9 0.014 0.029 29.098 29.344
rebuild_ks_matrix 127 8.3 0.001 0.001 28.932 29.027
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 28.932 29.027
qs_ks_update_qs_env 127 7.6 0.001 0.001 26.350 26.439
multiply_cannon_multrec 9940 15.5 10.300 14.509 17.803 21.111
qs_ot_get_derivative 116 11.6 0.001 0.002 20.066 20.127
multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 12.427 19.350
cp_fm_cholesky_invert 11 10.9 17.721 17.727 17.721 17.727
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.813 16.987
apply_single 127 13.6 0.001 0.001 16.812 16.986
ot_diis_step 116 11.6 0.020 0.020 16.677 16.677
qs_ot_get_p 127 10.4 0.001 0.001 16.337 16.382
make_m2s 4970 13.5 0.063 0.068 14.599 15.501
make_images 4970 14.5 2.136 2.578 14.292 15.188
qs_rho_update_rho_low 127 7.7 0.001 0.001 14.058 14.092
calculate_rho_elec 127 8.7 0.251 0.262 14.058 14.091
sum_up_and_integrate 127 10.3 0.002 0.002 14.005 14.056
integrate_v_rspace 127 11.3 0.004 0.004 13.945 13.998
qs_ot_p2m_diag 82 11.4 0.489 0.494 12.677 12.692
cp_dbcsr_syevd 82 12.4 0.005 0.005 11.535 11.535
multiply_cannon_sync_h2d 9940 15.5 10.840 11.316 10.840 11.316
init_scf_run 11 5.9 0.000 0.001 10.225 10.226
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.225 10.226
pw_transfer 1535 11.6 0.084 0.093 9.784 9.829
hybrid_alltoall_any 5155 16.4 0.834 3.740 8.251 9.752
make_images_data 4970 15.5 0.054 0.063 8.395 9.685
fft_wrap_pw1pw2 1281 12.7 0.010 0.010 9.563 9.615
cp_fm_diag_elpa 82 13.4 0.000 0.000 8.727 8.738
cp_fm_diag_elpa_base 82 14.4 8.490 8.565 8.721 8.733
fft_wrap_pw1pw2_140 519 13.2 1.663 1.708 8.494 8.546
grid_integrate_task_list 127 12.3 7.702 8.069 7.702 8.069
cp_fm_cholesky_decompose 22 10.9 7.819 7.943 7.819 7.943
qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.825 7.873
dbcsr_mm_accdrv_process 20590 16.1 3.324 4.418 7.156 7.849
wfi_extrapolate 11 7.9 0.001 0.001 7.259 7.259
density_rs2pw 127 9.7 0.005 0.005 6.859 7.129
multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.154 6.927
calculate_dm_sparse 127 9.5 0.001 0.001 6.009 6.077
fft3d_ps 1281 14.7 3.119 3.218 6.040 6.070
grid_collocate_task_list 127 9.7 5.528 5.784 5.528 5.784
dbcsr_complete_redistribute 393 12.7 2.083 2.122 5.091 5.491
qs_energies_init_hamiltonians 11 5.9 0.061 0.086 5.332 5.333
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.068 5.081
mp_alltoall_d11v 2401 14.1 4.450 5.058 4.450 5.058
mp_allgather_i34 2485 14.5 1.174 4.609 1.174 4.609
potential_pw2rs 127 12.3 0.026 0.027 4.277 4.284
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.020 4.065
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.583 3.916
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.559 3.643
multiply_cannon_metrocomm4 7455 15.5 0.026 0.028 1.689 3.623
copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.278 3.604
mp_irecv_dv 28618 15.9 1.651 3.550 1.651 3.550
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.524 3.548
copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.390 3.485
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.476 3.484
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=167.100000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1442.909091, yerr=18.971052
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/20/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 11.696233E+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 1964048 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3439.8
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 3.026043E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 100280
MPI messages size (bytes):
total size 1.136195E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.330227E+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 45208 35089547264
4194304 < size <= 16777216 44352 379752284160
16777216 < size 10104 721350092304
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 59279.
MP_Allreduce 11057 1504.
MP_Sync 87
MP_Alltoall 1712 36974159.
MP_SendRecv 1792 218624.
MP_ISendRecv 1792 218624.
MP_Wait 9802
MP_ISend 6408 1080322.
MP_IRecv 6408 1080322.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.029 0.054 291.216 291.233
qs_mol_dyn_low 1 2.0 0.003 0.004 290.683 290.702
qs_forces 11 3.9 0.006 0.019 290.585 290.588
qs_energies 11 4.9 0.002 0.003 281.698 281.707
scf_env_do_scf 11 5.9 0.001 0.001 259.176 259.182
velocity_verlet 10 3.0 0.004 0.008 209.179 209.187
scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 136.000 136.003
init_scf_loop 11 6.9 0.000 0.000 122.903 122.908
prepare_preconditioner 11 7.9 0.000 0.000 117.994 118.010
make_preconditioner 11 8.9 0.000 0.000 117.994 118.010
make_full_inverse_cholesky 11 9.9 0.038 0.039 94.868 115.109
qs_scf_new_mos 117 7.6 0.001 0.001 91.206 91.257
qs_scf_loop_do_ot 117 8.6 0.001 0.001 91.205 91.256
ot_scf_mini 117 9.6 0.004 0.004 86.316 86.358
dbcsr_multiply_generic 2507 12.6 0.217 0.227 82.256 82.710
cp_fm_upper_to_full 105 14.8 52.404 74.436 52.404 74.436
multiply_cannon 2507 13.6 0.687 0.743 59.443 60.356
multiply_cannon_loop 2507 14.6 1.055 1.069 55.444 56.681
ot_mini 117 10.6 0.001 0.001 44.442 44.490
dbcsr_complete_redistribute 395 12.7 3.973 4.048 29.037 41.700
copy_fm_to_dbcsr 209 11.7 0.001 0.002 25.556 38.262
transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.084 35.708
rebuild_ks_matrix 128 8.3 0.001 0.001 34.767 34.802
qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.019 34.767 34.801
mp_alltoall_i22 716 14.1 20.866 33.770 20.866 33.770
cp_fm_cholesky_invert 11 10.9 33.365 33.373 33.365 33.373
mp_waitall_1 103674 16.8 28.233 32.707 28.233 32.707
qs_ks_update_qs_env 128 7.6 0.001 0.001 32.280 32.321
qs_ot_get_p 128 10.4 0.001 0.001 26.744 26.786
qs_ot_get_derivative 117 11.6 0.002 0.002 24.759 24.804
qs_ot_p2m_diag 83 11.4 0.880 0.886 22.549 22.581
cp_dbcsr_syevd 83 12.4 0.006 0.006 20.730 20.732
multiply_cannon_metrocomm3 10028 15.6 0.024 0.025 19.406 20.587
ot_diis_step 117 11.6 0.022 0.022 19.651 19.651
make_m2s 5014 13.6 0.074 0.076 18.168 19.622
make_images 5014 14.6 3.055 3.253 17.684 19.140
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 18.969 19.078
apply_single 128 13.6 0.001 0.001 18.969 19.078
multiply_cannon_multrec 10028 15.6 10.258 12.076 18.054 18.133
cp_fm_diag_elpa 83 13.4 0.000 0.000 17.498 17.499
cp_fm_diag_elpa_base 83 14.4 13.108 14.708 17.493 17.493
qs_rho_update_rho_low 128 7.7 0.001 0.001 17.308 17.319
calculate_rho_elec 128 8.7 0.478 0.479 17.307 17.318
sum_up_and_integrate 128 10.3 0.002 0.002 16.426 16.512
integrate_v_rspace 128 11.3 0.004 0.004 16.363 16.450
multiply_cannon_sync_h2d 10028 15.6 14.298 14.315 14.298 14.315
pw_transfer 1547 11.6 0.095 0.096 13.198 13.208
fft_wrap_pw1pw2 1291 12.7 0.012 0.012 12.961 12.972
hybrid_alltoall_any 5200 16.5 1.310 3.038 10.259 12.352
init_scf_run 11 5.9 0.000 0.001 12.252 12.253
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.252 12.253
make_images_data 5014 15.6 0.063 0.068 10.088 12.224
fft_wrap_pw1pw2_140 523 13.2 3.196 3.232 11.510 11.519
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.873 9.911
dbcsr_mm_accdrv_process 20762 16.1 4.270 6.001 7.546 9.429
cp_fm_cholesky_decompose 22 10.9 8.934 8.951 8.934 8.951
wfi_extrapolate 11 7.9 0.001 0.001 8.938 8.938
grid_integrate_task_list 128 12.3 8.553 8.741 8.553 8.741
density_rs2pw 128 9.7 0.005 0.005 8.348 8.397
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.144 8.146
fft3d_ps 1291 14.7 3.969 3.986 7.446 7.478
mp_alltoall_d11v 2415 14.1 6.782 6.972 6.782 6.972
calculate_dm_sparse 128 9.5 0.001 0.001 6.822 6.882
grid_collocate_task_list 128 9.7 6.412 6.489 6.412 6.489
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.363 6.406
copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.117 6.181
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.233000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2720.181818, yerr=154.703128
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 1.260589E+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 0.055 0.116 85.550 85.557
qs_energies 1 2.0 0.000 0.001 84.869 84.880
ls_scf 1 3.0 0.008 0.041 83.908 83.920
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.609 72.783
multiply_cannon 111 7.7 0.022 0.026 55.828 57.186
multiply_cannon_loop 111 8.7 0.227 0.243 52.435 54.105
ls_scf_main 1 4.0 0.003 0.036 52.370 52.377
density_matrix_trs4 2 5.0 0.002 0.006 46.836 46.892
ls_scf_init_scf 1 4.0 0.009 0.045 28.481 28.486
ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.137 27.207
mp_waitall_1 11031 10.9 22.538 25.770 22.538 25.770
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.941 24.961
multiply_cannon_multrec 2664 9.7 8.141 8.955 15.539 17.311
multiply_cannon_sync_h2d 2664 9.7 13.486 14.872 13.486 14.872
make_m2s 222 7.7 0.009 0.012 13.139 13.648
make_images 222 8.7 0.098 0.108 13.116 13.628
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.747 12.903
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.437 8.274
make_images_data 222 9.7 0.004 0.005 7.683 8.261
dbcsr_mm_accdrv_process 4760 10.4 0.595 0.695 7.016 7.956
hybrid_alltoall_any 227 10.6 0.215 1.848 6.603 7.831
dbcsr_mm_accdrv_process_sort 4760 11.4 6.200 7.089 6.200 7.089
calculate_norms 4752 9.8 5.498 6.130 5.498 6.130
mp_sum_l 887 5.1 3.141 5.254 3.141 5.254
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.063 5.199
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.323 3.982
multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.059 3.669
mp_irecv_dv 6231 10.9 2.042 3.644 2.042 3.644
make_images_sizes 222 9.7 0.000 0.000 0.777 3.625
mp_alltoall_i44 222 10.7 0.777 3.624 0.777 3.624
arnoldi_extremal 4 6.8 0.000 0.000 3.264 3.289
arnoldi_normal_ev 4 7.8 0.001 0.002 3.264 3.289
build_subspace 16 8.4 0.009 0.012 3.129 3.131
ls_scf_post 1 4.0 0.004 0.021 3.049 3.058
ls_scf_store_result 1 5.0 0.000 0.000 2.868 2.914
dbcsr_special_finalize 555 9.7 0.005 0.006 2.326 2.846
dbcsr_merge_single_wm 555 10.7 0.462 0.594 2.318 2.838
make_images_pack 222 9.7 2.206 2.639 2.208 2.640
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.328 2.576
dbcsr_sort_data 658 11.4 2.114 2.551 2.114 2.551
dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.471 2.068 2.473
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.313 2.387
buffer_matrices_ensure_size 222 8.7 1.751 2.129 1.751 2.129
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.945 1.948
rebuild_ks_matrix 3 7.3 0.000 0.000 1.935 1.939
qs_ks_build_kohn_sham_matrix 3 8.3 0.010 0.024 1.935 1.939
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.557000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1132.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 2.139341E+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 0.024 0.040 90.547 90.548
qs_energies 1 2.0 0.000 0.001 90.064 90.070
ls_scf 1 3.0 0.000 0.001 88.680 88.687
dbcsr_multiply_generic 111 6.7 0.015 0.016 74.806 75.111
multiply_cannon 111 7.7 0.028 0.040 52.811 57.385
ls_scf_main 1 4.0 0.000 0.001 55.086 55.089
multiply_cannon_loop 111 8.7 0.135 0.145 49.951 53.631
density_matrix_trs4 2 5.0 0.002 0.004 49.410 49.635
mp_waitall_1 9105 10.9 20.951 31.014 20.951 31.014
ls_scf_init_scf 1 4.0 0.000 0.001 29.889 29.891
ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.678 28.795
multiply_cannon_multrec 1332 9.7 13.314 17.021 22.591 27.424
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.327 26.341
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.571 21.348
make_m2s 222 7.7 0.006 0.007 15.271 15.896
make_images 222 8.7 1.368 1.697 15.241 15.867
dbcsr_mm_accdrv_process 4041 10.4 0.333 0.533 8.870 10.419
dbcsr_mm_accdrv_process_sort 4041 11.4 8.390 9.885 8.390 9.885
make_images_data 222 9.7 0.004 0.005 8.869 9.784
hybrid_alltoall_any 227 10.6 0.542 2.572 8.188 9.671
mp_sum_l 887 5.1 5.268 8.753 5.268 8.753
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.198 7.576
mp_irecv_dv 3311 11.0 3.178 7.523 3.178 7.523
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.014 6.943
calculate_norms 2376 9.8 6.063 6.702 6.063 6.702
multiply_cannon_sync_h2d 1332 9.7 4.881 6.146 4.881 6.146
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.907 5.153
arnoldi_extremal 4 6.8 0.000 0.000 4.667 4.686
arnoldi_normal_ev 4 7.8 0.001 0.004 4.667 4.686
build_subspace 16 8.4 0.014 0.021 4.417 4.419
ls_scf_post 1 4.0 0.000 0.001 3.705 3.711
ls_scf_store_result 1 5.0 0.000 0.000 3.402 3.529
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.147 3.380
dbcsr_matrix_vector_mult_local 304 10.0 2.741 3.224 2.743 3.225
mp_allgather_i34 111 8.7 0.845 3.112 0.845 3.112
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.602 2.686
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.154 2.590
dbcsr_data_new 4174 10.1 2.112 2.409 2.112 2.409
make_images_pack 222 9.7 1.816 2.128 1.819 2.130
dbcsr_sort_data 436 11.2 1.840 2.123 1.840 2.123
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.853 1.855
rebuild_ks_matrix 3 7.3 0.000 0.000 1.840 1.842
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.840 1.842
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.548000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1785.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 2.904404E+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 0.028 0.040 92.821 92.822
qs_energies 1 2.0 0.000 0.000 92.276 92.279
ls_scf 1 3.0 0.000 0.000 90.832 90.836
dbcsr_multiply_generic 111 6.7 0.016 0.018 75.560 75.880
ls_scf_main 1 4.0 0.000 0.000 56.814 56.818
multiply_cannon 111 7.7 0.032 0.084 52.114 55.992
multiply_cannon_loop 111 8.7 0.116 0.130 49.348 53.770
density_matrix_trs4 2 5.0 0.002 0.003 50.927 51.165
mp_waitall_1 7281 11.0 23.764 33.023 23.764 33.023
ls_scf_init_scf 1 4.0 0.000 0.000 30.351 30.353
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.139 29.235
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.731 26.747
multiply_cannon_multrec 888 9.7 12.637 15.477 21.190 24.620
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.260 22.507
make_m2s 222 7.7 0.006 0.007 16.498 17.263
make_images 222 8.7 1.581 1.849 16.460 17.223
make_images_data 222 9.7 0.004 0.004 9.626 10.685
hybrid_alltoall_any 227 10.6 0.640 2.939 9.165 10.400
dbcsr_mm_accdrv_process 3754 10.4 0.315 0.485 8.088 9.306
mp_sum_l 887 5.1 5.237 9.146 5.237 9.146
dbcsr_mm_accdrv_process_sort 3754 11.4 7.648 8.821 7.648 8.821
multiply_cannon_sync_h2d 888 9.7 6.032 7.405 6.032 7.405
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.108 7.293
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.507 7.194
mp_irecv_dv 2335 11.1 2.490 7.133 2.490 7.133
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.521 6.631
arnoldi_extremal 4 6.8 0.000 0.000 5.084 5.103
arnoldi_normal_ev 4 7.8 0.001 0.005 5.084 5.102
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.740 5.008
calculate_norms 1584 9.8 4.377 4.827 4.377 4.827
build_subspace 16 8.4 0.014 0.020 4.786 4.792
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.440 3.771
mp_allgather_i34 111 8.7 0.878 3.770 0.878 3.770
ls_scf_post 1 4.0 0.000 0.000 3.668 3.673
dbcsr_matrix_vector_mult_local 304 10.0 3.022 3.593 3.024 3.595
ls_scf_store_result 1 5.0 0.000 0.000 3.418 3.493
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.830 2.930
dbcsr_data_new 4116 9.9 2.106 2.475 2.106 2.475
make_images_sizes 222 9.7 0.000 0.000 1.051 2.188
mp_alltoall_i44 222 10.7 1.050 2.187 1.050 2.187
dbcsr_sort_data 325 11.1 1.873 2.165 1.873 2.165
dbcsr_finalize 304 7.8 0.026 0.031 1.610 1.907
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.881 1.883
make_images_pack 222 9.7 1.622 1.877 1.625 1.880
rebuild_ks_matrix 3 7.3 0.000 0.000 1.863 1.864
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.863 1.864
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.822000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2222.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 3.335582E+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 0.027 0.042 97.582 97.583
qs_energies 1 2.0 0.000 0.000 96.986 96.991
ls_scf 1 3.0 0.000 0.000 95.311 95.316
dbcsr_multiply_generic 111 6.7 0.016 0.018 78.959 79.237
ls_scf_main 1 4.0 0.000 0.000 59.270 59.271
multiply_cannon 111 7.7 0.039 0.073 51.777 56.305
density_matrix_trs4 2 5.0 0.002 0.003 53.149 53.270
multiply_cannon_loop 111 8.7 0.154 0.166 46.750 50.136
ls_scf_init_scf 1 4.0 0.000 0.000 32.821 32.823
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.599 31.668
mp_waitall_1 6369 11.0 22.881 29.025 22.881 29.025
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.995 29.007
multiply_cannon_multrec 1332 9.7 14.103 17.749 22.009 24.713
make_m2s 222 7.7 0.007 0.008 21.196 22.606
make_images 222 8.7 3.138 3.596 21.146 22.557
multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.166 17.569
make_images_data 222 9.7 0.004 0.004 11.818 13.430
hybrid_alltoall_any 227 10.6 0.797 3.758 11.231 12.842
dbcsr_mm_accdrv_process 3641 10.4 0.294 0.482 7.550 9.042
mp_sum_l 887 5.1 4.387 8.674 4.387 8.674
dbcsr_mm_accdrv_process_sort 3641 11.4 7.095 8.546 7.095 8.546
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.409 7.055
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.113 6.127
mp_irecv_dv 3229 10.9 2.087 6.045 2.087 6.045
multiply_cannon_sync_h2d 1332 9.7 5.448 5.987 5.448 5.987
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.728 5.891
arnoldi_extremal 4 6.8 0.000 0.000 5.237 5.253
arnoldi_normal_ev 4 7.8 0.001 0.005 5.237 5.253
build_subspace 16 8.4 0.014 0.021 4.893 4.903
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.584 4.770
mp_allgather_i34 111 8.7 2.154 4.503 2.154 4.503
calculate_norms 2376 9.8 4.183 4.502 4.183 4.502
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.596 3.903
dbcsr_matrix_vector_mult_local 304 10.0 3.192 3.700 3.194 3.702
dbcsr_sort_data 658 11.4 3.108 3.491 3.108 3.491
dbcsr_special_finalize 555 9.7 0.006 0.007 2.850 3.259
dbcsr_merge_single_wm 555 10.7 0.541 0.673 2.841 3.251
ls_scf_post 1 4.0 0.000 0.000 3.219 3.223
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.022 3.081
ls_scf_store_result 1 5.0 0.000 0.000 2.959 3.023
dbcsr_data_release 10477 10.7 1.581 2.370 1.581 2.370
dbcsr_finalize 304 7.8 0.049 0.061 1.811 1.984
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.583000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2752.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 4.734775E+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 0.035 0.051 92.482 92.482
qs_energies 1 2.0 0.000 0.000 91.759 91.764
ls_scf 1 3.0 0.000 0.000 89.800 89.804
dbcsr_multiply_generic 111 6.7 0.017 0.019 71.345 71.561
ls_scf_main 1 4.0 0.000 0.000 57.130 57.131
multiply_cannon 111 7.7 0.069 0.105 52.977 56.199
multiply_cannon_loop 111 8.7 0.088 0.092 50.382 51.758
density_matrix_trs4 2 5.0 0.002 0.003 50.170 50.234
ls_scf_init_scf 1 4.0 0.000 0.000 29.304 29.305
mp_waitall_1 5436 11.0 25.091 29.101 25.091 29.101
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.062 28.094
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.948 25.959
multiply_cannon_multrec 444 9.7 13.678 16.145 20.769 22.054
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.310 16.409
make_m2s 222 7.7 0.005 0.005 13.708 14.673
make_images 222 8.7 2.037 2.479 13.640 14.602
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.101 13.829
hybrid_alltoall_any 227 10.6 0.803 3.828 8.296 9.964
make_images_data 222 9.7 0.003 0.004 8.501 9.944
multiply_cannon_sync_h2d 444 9.7 6.712 8.390 6.712 8.390
dbcsr_mm_accdrv_process 3003 10.4 0.358 0.409 6.779 7.865
dbcsr_mm_accdrv_process_sort 3003 11.4 6.409 7.470 6.409 7.470
arnoldi_extremal 4 6.8 0.000 0.000 5.875 5.889
arnoldi_normal_ev 4 7.8 0.001 0.004 5.875 5.889
build_subspace 16 8.4 0.015 0.019 5.484 5.497
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.402 4.545
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.183 4.382
mp_sum_l 887 5.1 2.665 4.212 2.665 4.212
dbcsr_matrix_vector_mult_local 304 10.0 3.706 4.173 3.708 4.175
mp_allgather_i34 111 8.7 1.166 3.788 1.166 3.788
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.546 3.750
calculate_norms 792 9.8 3.604 3.725 3.604 3.725
mp_irecv_dv 1241 11.2 1.533 3.717 1.533 3.717
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.535 3.593
ls_scf_post 1 4.0 0.000 0.000 3.366 3.371
make_images_sizes 222 9.7 0.000 0.000 0.825 3.332
mp_alltoall_i44 222 10.7 0.825 3.332 0.825 3.332
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.877 3.242
ls_scf_store_result 1 5.0 0.000 0.000 3.156 3.189
dbcsr_finalize 304 7.8 0.062 0.077 2.195 2.290
dbcsr_data_new 4608 9.7 1.808 2.246 1.808 2.246
dbcsr_merge_all 275 8.9 0.479 0.521 2.054 2.129
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.034 2.035
rebuild_ks_matrix 3 7.3 0.000 0.000 2.001 2.003
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.001 2.003
qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.943 1.943
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.482000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3743.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_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 8.816509E+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 0.070 0.088 105.510 105.510
qs_energies 1 2.0 0.000 0.000 104.114 104.118
ls_scf 1 3.0 0.000 0.000 101.108 101.112
dbcsr_multiply_generic 111 6.7 0.024 0.027 74.690 74.842
ls_scf_main 1 4.0 0.000 0.000 63.664 63.676
density_matrix_trs4 2 5.0 0.002 0.003 54.619 54.672
multiply_cannon 111 7.7 0.151 0.263 48.595 50.884
multiply_cannon_loop 111 8.7 0.098 0.099 45.468 46.069
ls_scf_init_scf 1 4.0 0.000 0.000 33.667 33.679
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.096 32.122
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.333 29.340
mp_waitall_1 4527 11.1 21.780 25.753 21.780 25.753
make_m2s 222 7.7 0.005 0.005 22.517 23.712
make_images 222 8.7 3.570 3.882 22.409 23.602
multiply_cannon_multrec 444 9.7 17.853 18.516 22.485 23.153
hybrid_alltoall_any 227 10.6 1.653 3.624 12.756 15.536
make_images_data 222 9.7 0.003 0.004 12.935 15.148
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.236 10.645
multiply_cannon_sync_h2d 444 9.7 8.794 8.848 8.794 8.848
arnoldi_extremal 4 6.8 0.000 0.000 7.382 7.387
arnoldi_normal_ev 4 7.8 0.002 0.009 7.382 7.387
build_subspace 16 8.4 0.026 0.036 6.843 6.851
dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.467 5.627
dbcsr_matrix_vector_mult_local 304 10.0 5.053 5.379 5.055 5.381
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.170 5.259
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.902 5.152
dbcsr_mm_accdrv_process 1814 10.4 0.243 0.353 4.455 4.573
dbcsr_mm_accdrv_process_sort 1814 11.4 4.116 4.246 4.116 4.246
mp_allgather_i34 111 8.7 1.229 3.907 1.229 3.907
ls_scf_post 1 4.0 0.000 0.000 3.777 3.782
make_images_sizes 222 9.7 0.000 0.000 1.448 3.538
mp_alltoall_i44 222 10.7 1.448 3.538 1.448 3.538
ls_scf_store_result 1 5.0 0.000 0.000 3.496 3.531
calculate_norms 792 9.8 3.233 3.278 3.233 3.278
dbcsr_finalize 304 7.8 0.082 0.089 3.077 3.182
qs_energies_init_hamiltonians 1 3.0 0.018 0.025 2.975 2.975
dbcsr_merge_all 275 8.9 0.887 0.918 2.863 2.961
dbcsr_complete_redistribute 5 7.6 1.439 1.481 2.741 2.861
matrix_ls_to_qs 2 6.0 0.000 0.000 2.399 2.524
dbcsr_sort_data 325 11.1 2.440 2.508 2.440 2.508
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.470 2.483
rebuild_ks_matrix 3 7.3 0.000 0.000 2.402 2.415
qs_ks_build_kohn_sham_matrix 3 8.3 0.013 0.025 2.402 2.415
dbcsr_data_new 6591 9.6 1.868 2.409 1.868 2.409
dbcsr_new_transposed 4 7.5 0.241 0.252 2.287 2.308
dbcsr_frobenius_norm 74 6.6 2.056 2.135 2.204 2.239
dbcsr_add_d 103 6.2 0.000 0.000 2.127 2.207
dbcsr_add_anytype 103 7.2 0.859 0.891 2.126 2.207
dbcsr_data_release 12724 10.6 1.975 2.187 1.975 2.187
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.510000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6998.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e1b64ec72d8c911e7967845d04dd1ccfaacfc398_performance_tests/27/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0%
flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0%
flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0%
flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0%
flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0%
flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0%
flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0%
flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0%
flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0%
flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0%
flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0%
flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0%
flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 383.054662E+12 0.0% 0.0% 100.0%
flops max/rank 733.641090E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 26899403712 0.0% 0.0% 100.0%
number of processed stacks 118860288 0.0% 0.0% 100.0%
average stack size 0.0 0.0 226.3
marketing flops 780.439111E+12
-------------------------------------------------------------------------------
# multiplications 1445
max memory usage/rank 589.484032E+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 1214887567.
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 0.023 0.079 242.170 242.177
qs_mol_dyn_low 1 2.0 0.006 0.072 241.113 241.174
qs_forces 5 3.8 0.005 0.048 240.932 240.935
qs_energies 5 4.8 0.004 0.033 237.653 237.682
scf_env_do_scf 5 5.8 0.001 0.003 223.243 223.246
scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 194.466 194.468
qs_scf_new_mos 105 7.6 0.000 0.001 151.325 151.514
qs_scf_loop_do_ot 105 8.6 0.001 0.001 151.325 151.514
ot_scf_mini 105 9.6 0.003 0.004 141.475 141.617
dbcsr_multiply_generic 1445 12.2 0.129 0.137 133.768 134.234
multiply_cannon 1445 13.2 0.276 0.286 113.913 116.013
multiply_cannon_loop 1445 14.2 2.807 2.973 111.955 113.309
velocity_verlet 4 3.0 0.001 0.024 109.576 109.578
ot_mini 105 10.6 0.001 0.001 61.045 61.157
qs_ot_get_p 112 10.4 0.001 0.002 50.243 50.521
multiply_cannon_multrec 69360 15.2 29.626 34.713 39.500 44.235
mp_waitall_1 488190 16.1 35.855 42.695 35.855 42.695
qs_ot_get_derivative 55 11.6 0.001 0.001 39.108 39.241
qs_ot_p2m_diag 40 11.0 0.020 0.030 38.774 38.887
cp_dbcsr_syevd 40 12.0 0.002 0.003 35.387 35.388
multiply_cannon_sync_h2d 69360 15.2 29.170 33.222 29.170 33.222
multiply_cannon_metrocomm3 69360 15.2 0.199 0.211 25.832 33.220
rebuild_ks_matrix 110 8.4 0.000 0.001 30.208 30.368
qs_ks_build_kohn_sham_matrix 110 9.4 0.018 0.074 30.207 30.367
cp_fm_syevd 40 13.0 0.000 0.002 29.864 30.020
init_scf_loop 7 6.6 0.000 0.005 28.735 28.737
qs_ks_update_qs_env 112 7.6 0.001 0.001 27.649 27.802
cp_fm_redistribute_end 40 14.0 12.451 24.830 12.457 24.833
cp_fm_syevd_base 40 14.0 12.365 24.746 12.365 24.746
prepare_preconditioner 7 7.6 0.000 0.000 23.536 23.576
make_preconditioner 7 8.6 0.000 0.003 23.536 23.576
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.130 23.418
apply_single 62 13.6 0.000 0.000 23.130 23.418
ot_new_cg_direction 55 11.6 0.001 0.001 21.206 21.206
qs_rho_update_rho_low 110 7.6 0.001 0.001 19.195 19.488
calculate_rho_elec 110 8.6 0.030 0.049 19.195 19.488
make_full_inverse_cholesky 7 9.6 0.000 0.000 16.007 16.066
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.977 15.176
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.971 14.092
density_rs2pw 110 9.6 0.005 0.006 13.343 13.760
mp_sum_l 4764 12.2 12.363 13.086 12.363 13.086
pw_transfer 1645 12.4 0.080 0.104 12.049 12.381
fft_wrap_pw1pw2 1425 13.5 0.012 0.016 11.910 12.240
calculate_dm_sparse 110 9.5 0.000 0.001 11.419 11.701
init_scf_run 5 5.8 0.000 0.001 11.542 11.543
scf_env_initial_rho_setup 5 6.8 0.003 0.048 11.542 11.543
cp_fm_cholesky_invert 7 10.6 11.238 11.251 11.238 11.251
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.695 10.768
fft_wrap_pw1pw2_240 915 15.0 0.828 0.914 10.399 10.681
qs_vxc_create 110 10.4 0.008 0.082 10.550 10.601
dbcsr_mm_accdrv_process 154766 15.8 6.265 6.470 9.742 10.599
transfer_rs2pw 445 10.6 0.007 0.009 9.902 10.351
check_diag 80 13.5 8.594 8.889 9.989 10.144
sum_up_and_integrate 60 10.3 0.001 0.003 9.536 9.602
integrate_v_rspace 60 11.3 0.002 0.003 9.519 9.586
fft3d_pb 915 16.0 2.399 2.697 8.593 9.010
xc_rho_set_and_dset_create 110 12.4 0.078 0.155 7.374 7.655
make_m2s 2890 13.2 0.078 0.086 7.020 7.648
make_images 2890 14.2 0.237 0.259 6.913 7.540
acc_transpose_blocks 69360 15.2 0.355 0.371 7.010 7.333
make_full_single_inverse 7 9.6 0.001 0.027 7.238 7.278
multiply_cannon_metrocomm1 69360 15.2 0.095 0.100 4.537 7.242
xc_vxc_pw_create 60 11.3 0.039 0.056 7.082 7.137
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.938 6.954
calculate_first_density_matrix 1 7.0 0.001 0.017 6.580 6.609
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.450 6.525
xc_pw_derive 510 13.4 0.005 0.006 6.264 6.352
mp_alltoall_z22v 2340 17.7 5.642 6.019 5.642 6.019
potential_pw2rs 60 12.3 0.002 0.003 5.707 5.825
multiply_cannon_metrocomm4 67915 15.2 0.188 0.204 2.021 5.165
mp_waitany 7680 13.5 4.503 5.093 4.503 5.093
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=242.177000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.600000, yerr=1.959592
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: e1b64ec72d8c911e7967845d04dd1ccfaacfc398
Summary: empty
Status: OK