=== This is the CP2K Performance-Test ===
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Current branch master is up to date.
GIT Revision: d60029441ac03bb22e0b17392546c4f4f2d728f9
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.6.2, ELPA 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0,
# SIRIUS 7.3.2, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Author: Matthias Krack (26.10.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.2
USE_ELPA := 2022.05.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.0.0
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.0
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.4
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MPI_VERSION=3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
HDF5_VER := $(strip $(HDF5_VER))
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__HDF5
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/01
job id: 42881795
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/02
job id: 42881797
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/03
job id: 42881801
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/04
job id: 42881803
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/05
job id: 42881808
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/06
job id: 42881810
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/07
job id: 42881814
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/08
job id: 42881816
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/09
job id: 42881820
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/10
job id: 42881821
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/11
job id: 42881822
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/12
job id: 42881823
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/13
job id: 42881824
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/14
job id: 42881825
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/15
job id: 42881827
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/16
job id: 42881828
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/17
job id: 42881829
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/18
job id: 42881830
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/19
job id: 42881831
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/20
job id: 42881832
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/21
job id: 42881833
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/22
job id: 42881834
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/23
job id: 42881835
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/24
job id: 42881836
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/25
job id: 42881837
--- 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/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/26
job id: 42881839
--- Point ---
name: 510
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/1r/12t)
--- Point ---
name: 511
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/1r/12t)
~~~~~~~ END TEST ~~~~~~~
=== END TESTS (description) ===
===== PLOTS (description) =====
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
=== END PLOTS (description) ===
============ RESULTS ============
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/01/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 15 177869.
MP_Allreduce 344 9.
MP_Sync 3
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.037 133.918 133.919
farming_run 1 2.0 133.353 133.357 133.884 133.887
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.455354E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 228 1113141.
MP_Allreduce 489 2263609.
MP_Sync 27
MP_Alltoall 38 9316958.
MP_SendRecv 30 829726.
MP_ISendRecv 135 235435.
MP_Wait 281
MP_comm_split 8
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.013 0.036 115.664 115.664
qs_energies 1 2.0 0.000 0.000 115.455 115.457
mp2_main 1 3.0 0.000 0.000 113.221 113.223
mp2_gpw_main 1 4.0 0.019 0.026 112.198 112.200
mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.118 93.466
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.571 55.919
mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.169 41.886 47.176
get_2c_integrals 1 6.0 0.000 0.000 36.831 37.375
integrate_v_rspace 273 8.0 0.435 0.447 25.192 30.235
pw_transfer 6555 10.6 0.375 0.388 27.408 27.942
fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.089 26.622
grid_integrate_task_list 273 9.0 20.995 26.551 20.995 26.551
fft_wrap_pw1pw2_100 2178 12.4 1.163 1.289 23.638 24.179
compute_2c_integrals 1 7.0 0.002 0.002 19.380 19.381
rpa_ri_compute_en 1 5.0 0.000 0.000 18.973 19.300
compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.872 19.045
mp2_eri_2c_integrate_gpw 1 9.0 2.402 2.443 18.869 19.041
cp_fm_cholesky_decompose 12 8.2 17.469 17.965 17.469 17.965
cholesky_decomp 1 7.0 0.000 0.000 16.297 16.818
fft3d_s 5443 13.4 16.195 16.592 16.217 16.613
ao_to_mo_and_store_B_mult_1 272 7.0 10.860 15.586 10.860 15.586
calculate_wavefunction 272 8.0 5.477 5.623 12.614 13.203
rpa_num_int 1 6.0 0.000 0.000 10.672 10.682
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.570 10.649
calc_mat_Q 8 8.0 0.000 0.000 9.350 9.440
contract_S_to_Q 8 9.0 0.000 0.000 8.772 8.864
calc_potential_gpw 544 9.5 0.005 0.006 8.232 8.590
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.201 8.434
potential_pw2rs 545 10.0 0.107 0.109 7.711 8.425
parallel_gemm_fm 14 9.1 0.000 0.000 8.360 8.425
parallel_gemm_fm_cosma 14 10.1 8.360 8.425 8.360 8.425
create_integ_mat 1 6.0 0.014 0.027 7.858 7.868
collocate_single_gaussian 272 10.0 0.040 0.043 7.450 7.726
array2fm 1 7.0 0.000 0.000 6.693 7.117
pw_scatter_s 2720 13.7 4.441 4.665 4.441 4.665
pw_gather_s 2722 13.2 3.903 4.232 3.903 4.232
array2fm_buffer_send 1 8.0 2.959 3.097 2.959 3.097
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.198463, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2727.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/02/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 205321.
MP_Allreduce 344 10.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.033 0.054 401.567 401.567
farming_run 1 2.0 400.506 400.511 401.509 401.521
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.224225E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 61440
MPI messages size (bytes):
total size 6.073508E+09
min size 0.000000E+00
max size 642.960000E+03
average size 98.852664E+03
MPI breakdown and total messages size (bytes):
size <= 128 32004 0
128 < size <= 8192 1820 14909440
8192 < size <= 32768 0 0
32768 < size <= 131072 18640 1081442304
131072 < size <= 4194304 8976 4977156096
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 1003 44.
MP_Alltoall 1797 713538.
MP_ISend 3686 54943.
MP_IRecv 3622 54292.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 703 408373.
MP_Allreduce 1825 23678.
MP_Sync 38
MP_Alltoall 77 9993341.
MP_SendRecv 2171 2843495.
MP_ISendRecv 1739 144022.
MP_Wait 2051
MP_comm_split 7
MP_ISend 264 362227.
MP_IRecv 264 362718.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.046 211.254 211.255
qs_energies 1 2.0 0.001 0.007 210.946 210.964
scf_env_do_scf 1 3.0 0.000 0.000 107.273 107.273
qs_ks_update_qs_env 5 5.0 0.000 0.000 106.198 106.206
rebuild_ks_matrix 4 6.0 0.000 0.000 106.196 106.205
qs_ks_build_kohn_sham_matrix 4 7.0 0.059 0.068 106.196 106.205
hfx_ks_matrix 4 8.0 0.001 0.001 105.782 105.785
integrate_four_center 4 9.0 0.144 0.451 105.781 105.784
mp2_main 1 3.0 0.010 0.085 103.370 103.383
mp2_gpw_main 1 4.0 0.043 0.119 102.103 102.123
integrate_four_center_main 4 10.0 0.097 0.538 96.453 99.662
integrate_four_center_bin 261 11.0 96.356 99.650 96.356 99.650
init_scf_loop 1 4.0 0.000 0.000 92.846 92.847
mp2_ri_gpw_compute_in 1 5.0 0.080 0.139 75.004 76.079
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.021 54.490 55.568
mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.161 42.080 47.349
integrate_v_rspace 95 8.0 0.397 0.576 28.474 33.533
pw_transfer 2240 10.6 0.143 0.160 29.948 30.395
fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.941 29.367
ao_to_mo_and_store_B_mult_1 91 7.0 10.730 28.997 10.730 28.997
grid_integrate_task_list 95 9.0 23.728 28.974 23.728 28.974
mp2_ri_gpw_compute_en 1 5.0 0.074 0.173 26.850 28.523
fft_wrap_pw1pw2_100 730 12.4 1.303 1.451 26.644 27.085
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.834 1.890 24.977 24.985
get_2c_integrals 1 6.0 0.004 0.025 20.382 20.446
compute_2c_integrals 1 7.0 0.003 0.005 19.348 19.370
compute_2c_integrals_loop_lm 1 8.0 0.007 0.043 18.949 19.212
mp2_eri_2c_integrate_gpw 1 9.0 1.735 1.973 18.942 19.211
fft3d_s 1823 13.4 18.413 18.865 18.427 18.878
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.425 14.426
calculate_wavefunction 91 8.0 2.022 2.051 9.752 9.940
potential_pw2rs 186 10.0 0.034 0.035 8.678 9.316
mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.599 8.786 9.272
local_gemm 172 8.0 8.229 8.699 8.229 8.699
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.296 8.571
mp2_ri_gpw_compute_en_comm 22 7.0 0.507 0.527 7.964 8.475
calc_potential_gpw 182 9.5 0.002 0.002 7.963 8.174
collocate_single_gaussian 91 10.0 0.018 0.035 7.904 8.103
mp_sync 38 10.4 3.955 6.892 3.955 6.892
mp_sendrecv_dm3 2068 8.0 5.983 6.464 5.983 6.464
mp2_ri_gpw_compute_en_ener 172 7.0 6.348 6.459 6.348 6.459
pw_gather_s 912 13.2 4.906 5.478 4.906 5.478
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.104706, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/03/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 29.277748E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 5055360 0.0% 0.0% 100.0%
average stack size 0.0 0.0 29.1
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 451.309568E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 9436608
MPI messages size (bytes):
total size 333.233553E+09
min size 0.000000E+00
max size 315.840000E+03
average size 35.312852E+03
MPI breakdown and total messages size (bytes):
size <= 128 4913240 0
128 < size <= 8192 1155432 9465298944
8192 < size <= 32768 1984512 54190407680
32768 < size <= 131072 551296 42776657920
131072 < size <= 4194304 832128 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3683 62385.
MP_Allreduce 10249 271.
MP_Sync 580
MP_Alltoall 2083
MP_ISendRecv 45220 5520.
MP_Wait 60486
MP_comm_split 50
MP_ISend 20771 42672.
MP_IRecv 20771 42672.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.030 53.503 53.504
qs_mol_dyn_low 1 2.0 0.003 0.003 53.242 53.251
qs_forces 11 3.9 0.002 0.002 53.161 53.163
qs_energies 11 4.9 0.001 0.002 51.586 51.599
scf_env_do_scf 11 5.9 0.000 0.001 45.181 45.181
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 42.829 42.829
dbcsr_multiply_generic 2286 12.5 0.095 0.097 33.281 33.748
qs_scf_new_mos 108 7.5 0.000 0.001 31.679 31.949
qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.678 31.949
ot_scf_mini 108 9.5 0.002 0.002 30.042 30.232
multiply_cannon 2286 13.5 0.182 0.192 26.169 28.060
multiply_cannon_loop 2286 14.5 1.475 1.554 25.215 27.212
velocity_verlet 10 3.0 0.001 0.001 26.027 26.034
ot_mini 108 10.5 0.001 0.001 19.090 19.336
qs_ot_get_derivative 108 11.5 0.001 0.001 16.160 16.368
mp_waitall_1 267858 16.1 9.034 15.231 9.034 15.231
multiply_cannon_metrocomm3 54864 15.5 0.069 0.074 5.723 13.017
multiply_cannon_multrec 54864 15.5 4.328 6.684 7.948 11.697
rebuild_ks_matrix 119 8.3 0.000 0.000 8.581 8.708
qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.023 8.581 8.708
qs_ks_update_qs_env 119 7.6 0.001 0.001 7.557 7.671
qs_ot_get_p 119 10.4 0.001 0.001 6.400 6.695
multiply_cannon_sync_h2d 54864 15.5 5.992 6.596 5.992 6.596
mp_sum_l 7207 12.9 4.516 6.209 4.516 6.209
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.565 6.005
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.167 5.268
dbcsr_mm_accdrv_process 76910 16.1 1.116 1.806 3.543 5.128
sum_up_and_integrate 119 10.3 0.012 0.014 5.109 5.116
integrate_v_rspace 119 11.3 0.002 0.002 5.097 5.105
init_scf_run 11 5.9 0.000 0.001 5.085 5.086
scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.085 5.085
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.704 4.826
calculate_rho_elec 119 8.7 0.011 0.016 4.704 4.826
qs_ot_p2m_diag 50 11.0 0.004 0.006 3.551 3.601
rs_pw_transfer 974 11.9 0.011 0.012 3.451 3.579
jit_kernel_multiply 13 15.8 2.368 3.423 2.368 3.423
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.963 3.200
apply_single 119 13.6 0.000 0.000 2.963 3.200
calculate_dm_sparse 119 9.5 0.000 0.000 2.862 2.978
density_rs2pw 119 9.7 0.004 0.004 2.758 2.856
calculate_first_density_matrix 1 7.0 0.000 0.001 2.771 2.780
cp_dbcsr_syevd 50 12.0 0.002 0.003 2.735 2.736
ot_diis_step 108 11.5 0.006 0.006 2.688 2.689
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.633 2.635
multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 1.680 2.610
potential_pw2rs 119 12.3 0.004 0.004 2.405 2.445
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.422 2.423
cp_fm_redistribute_end 50 14.0 2.190 2.391 2.195 2.393
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.329 2.389
cp_fm_diag_elpa_base 50 14.0 0.195 2.347 0.196 2.356
make_m2s 4572 13.5 0.055 0.057 2.281 2.343
init_scf_loop 11 6.9 0.000 0.000 2.329 2.329
pw_transfer 1439 11.6 0.051 0.055 2.173 2.280
make_images 4572 14.5 0.133 0.140 2.197 2.259
wfi_extrapolate 11 7.9 0.001 0.001 2.236 2.236
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.148 2.211
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.098 2.207
acc_transpose_blocks 54864 15.5 0.217 0.240 1.679 2.132
grid_integrate_task_list 119 12.3 2.002 2.109 2.002 2.109
fft3d_ps 1201 14.6 0.363 0.467 1.879 1.979
mp_sum_d 4125 12.0 1.232 1.846 1.232 1.846
mp_alltoall_d11v 2130 13.8 1.605 1.720 1.605 1.720
fft_wrap_pw1pw2_140 487 13.2 0.077 0.091 1.599 1.707
mp_waitany 12084 13.8 1.305 1.492 1.305 1.492
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.407 1.426
grid_collocate_task_list 119 9.7 1.287 1.359 1.287 1.359
make_images_sizes 4572 15.5 0.004 0.004 0.954 1.210
prepare_preconditioner 11 7.9 0.000 0.000 1.175 1.207
make_preconditioner 11 8.9 0.000 0.000 1.175 1.207
mp_alltoall_i44 4572 16.5 0.950 1.206 0.950 1.206
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.116 1.153
mp_alltoall_z22v 1201 16.6 1.050 1.125 1.050 1.125
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.068 1.085
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.504000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.545455, yerr=0.655555
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/04/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 57.173320E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3066240 0.0% 0.0% 100.0%
average stack size 0.0 0.0 47.9
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 486.780928E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2194560
MPI messages size (bytes):
total size 310.646604E+09
min size 0.000000E+00
max size 1.145520E+06
average size 141.553031E+03
MPI breakdown and total messages size (bytes):
size <= 128 724648 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 281952 4619501568
32768 < size <= 131072 494448 39143342080
131072 < size <= 4194304 440000 264807943488
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62664.
MP_Allreduce 10226 305.
MP_Sync 104
MP_Alltoall 2060 1151403.
MP_ISendRecv 33558 37093.
MP_Wait 40318
MP_comm_split 50
MP_ISend 5720 128509.
MP_IRecv 5720 128509.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.044 0.074 45.394 45.396
qs_mol_dyn_low 1 2.0 0.005 0.017 44.584 44.602
qs_forces 11 3.9 0.002 0.009 44.488 44.489
qs_energies 11 4.9 0.003 0.008 42.673 42.684
scf_env_do_scf 11 5.9 0.001 0.001 36.760 36.760
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 33.434 33.435
dbcsr_multiply_generic 2286 12.5 0.102 0.105 23.840 24.398
qs_scf_new_mos 108 7.5 0.001 0.001 22.854 23.123
qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.853 23.122
ot_scf_mini 108 9.5 0.003 0.003 21.867 22.060
velocity_verlet 10 3.0 0.002 0.010 21.643 21.645
multiply_cannon 2286 13.5 0.209 0.218 17.282 19.180
multiply_cannon_loop 2286 14.5 0.907 0.984 15.832 18.041
ot_mini 108 10.5 0.001 0.002 13.647 13.911
mp_waitall_1 217478 16.2 7.962 13.630 7.962 13.630
qs_ot_get_derivative 108 11.5 0.001 0.001 10.964 11.149
multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.690 10.290
multiply_cannon_multrec 27432 15.5 1.922 4.459 5.999 8.825
rebuild_ks_matrix 119 8.3 0.000 0.000 8.130 8.305
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 8.130 8.304
qs_ks_update_qs_env 119 7.6 0.001 0.001 7.219 7.380
dbcsr_mm_accdrv_process 47894 16.0 3.115 5.320 4.008 5.947
qs_ot_get_p 119 10.4 0.001 0.001 5.035 5.259
sum_up_and_integrate 119 10.3 0.025 0.030 5.010 5.016
integrate_v_rspace 119 11.3 0.002 0.002 4.985 4.992
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.112 4.955
mp_sum_l 7207 12.9 2.761 4.947 2.761 4.947
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.499 4.562
calculate_rho_elec 119 8.7 0.021 0.024 4.498 4.561
init_scf_run 11 5.9 0.000 0.001 4.518 4.519
scf_env_initial_rho_setup 11 6.9 0.000 0.002 4.518 4.518
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.155 4.259
apply_single 119 13.6 0.000 0.000 3.155 4.259
rs_pw_transfer 974 11.9 0.009 0.011 3.709 3.865
make_m2s 4572 13.5 0.053 0.055 3.367 3.724
make_images 4572 14.5 0.199 0.234 3.276 3.631
init_scf_loop 11 6.9 0.001 0.002 3.284 3.285
qs_ot_p2m_diag 50 11.0 0.008 0.012 3.062 3.090
density_rs2pw 119 9.7 0.004 0.004 2.809 2.912
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.722 2.826
multiply_cannon_sync_h2d 27432 15.5 2.120 2.727 2.120 2.727
potential_pw2rs 119 12.3 0.006 0.006 2.662 2.691
calculate_first_density_matrix 1 7.0 0.001 0.004 2.656 2.659
ot_diis_step 108 11.5 0.011 0.013 2.587 2.588
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.557 2.557
jit_kernel_multiply 11 16.3 0.841 2.406 0.841 2.406
pw_transfer 1439 11.6 0.063 0.066 2.301 2.376
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.304 2.307
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.211 2.288
prepare_preconditioner 11 7.9 0.000 0.000 2.209 2.239
make_preconditioner 11 8.9 0.001 0.002 2.208 2.239
calculate_dm_sparse 119 9.5 0.000 0.000 2.154 2.230
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.091 2.150
make_images_data 4572 15.5 0.045 0.052 1.405 2.071
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.974 2.023
fft3d_ps 1201 14.6 0.504 0.562 1.922 1.993
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.976 1.978
cp_fm_redistribute_end 50 14.0 1.607 1.924 1.612 1.926
grid_integrate_task_list 119 12.3 1.822 1.914 1.822 1.914
hybrid_alltoall_any 4725 16.4 0.051 0.112 1.221 1.913
cp_fm_diag_elpa_base 50 14.0 0.303 1.834 0.311 1.866
mp_alltoall_d11v 2130 13.8 1.644 1.848 1.644 1.848
wfi_extrapolate 11 7.9 0.001 0.003 1.796 1.796
mp_allgather_i34 2286 14.5 0.889 1.738 0.889 1.738
fft_wrap_pw1pw2_140 487 13.2 0.074 0.081 1.481 1.559
make_images_sizes 4572 15.5 0.005 0.005 1.152 1.519
mp_alltoall_i44 4572 16.5 1.147 1.514 1.147 1.514
acc_transpose_blocks 27432 15.5 0.107 0.112 1.181 1.475
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.368 1.413
grid_collocate_task_list 119 9.7 1.242 1.330 1.242 1.330
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.303 1.319
mp_sum_d 4125 12.0 0.813 1.280 0.813 1.280
mp_alltoall_z22v 1201 16.6 1.046 1.167 1.046 1.167
dbcsr_complete_redistribute 329 12.2 0.078 0.100 0.973 1.054
rs_pw_transfer_PW2RS_50 119 14.3 0.587 0.606 0.996 1.045
cp_fm_cholesky_invert 11 10.9 1.037 1.044 1.037 1.044
qs_energies_init_hamiltonians 11 5.9 0.006 0.028 1.039 1.041
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.976 0.994
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=45.396000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.909091, yerr=1.564059
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 524.328960E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 950976
MPI messages size (bytes):
total size 203.844256E+09
min size 0.000000E+00
max size 1.638400E+06
average size 214.352688E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 179424 2939682816
32768 < size <= 131072 181440 14863564800
131072 < size <= 4194304 330176 183964913216
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62660.
MP_Allreduce 10225 303.
MP_Sync 104
MP_Alltoall 1821 1607811.
MP_ISendRecv 22134 57667.
MP_Wait 33054
MP_comm_split 50
MP_ISend 9880 92618.
MP_IRecv 9880 92618.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.058 0.101 33.429 33.431
qs_mol_dyn_low 1 2.0 0.003 0.003 32.778 32.786
qs_forces 11 3.9 0.002 0.002 32.701 32.712
qs_energies 11 4.9 0.003 0.006 31.047 31.059
scf_env_do_scf 11 5.9 0.001 0.002 26.118 26.118
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 23.429 23.430
dbcsr_multiply_generic 2286 12.5 0.094 0.097 16.730 16.825
velocity_verlet 10 3.0 0.001 0.001 15.740 15.741
qs_scf_new_mos 108 7.5 0.001 0.001 15.176 15.202
qs_scf_loop_do_ot 108 8.5 0.001 0.002 15.176 15.202
ot_scf_mini 108 9.5 0.002 0.003 14.449 14.467
multiply_cannon 2286 13.5 0.196 0.207 13.146 13.968
multiply_cannon_loop 2286 14.5 0.640 0.669 12.308 13.179
ot_mini 108 10.5 0.001 0.001 9.047 9.066
qs_ot_get_derivative 108 11.5 0.001 0.001 7.544 7.561
multiply_cannon_multrec 18288 15.5 1.931 2.939 6.753 7.072
rebuild_ks_matrix 119 8.3 0.000 0.000 6.574 6.596
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.574 6.596
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.801 5.823
dbcsr_mm_accdrv_process 38222 16.0 4.121 5.508 4.739 5.679
mp_waitall_1 169478 16.3 3.368 4.479 3.368 4.479
sum_up_and_integrate 119 10.3 0.030 0.031 4.168 4.174
integrate_v_rspace 119 11.3 0.002 0.003 4.138 4.146
init_scf_run 11 5.9 0.000 0.001 3.661 3.662
scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.661 3.661
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.880 3.532
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.374 3.383
calculate_rho_elec 119 8.7 0.030 0.031 3.373 3.382
qs_ot_get_p 119 10.4 0.001 0.001 3.184 3.208
init_scf_loop 11 6.9 0.000 0.001 2.672 2.673
rs_pw_transfer 974 11.9 0.009 0.009 2.560 2.665
multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.446 2.417
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.064 2.382
apply_single 119 13.6 0.000 0.000 2.064 2.382
calculate_first_density_matrix 1 7.0 0.005 0.023 2.375 2.377
make_m2s 4572 13.5 0.045 0.046 2.024 2.184
make_images 4572 14.5 0.189 0.202 1.938 2.096
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.034 2.039
density_rs2pw 119 9.7 0.004 0.004 1.956 2.022
potential_pw2rs 119 12.3 0.007 0.008 1.936 1.944
grid_integrate_task_list 119 12.3 1.796 1.900 1.796 1.900
jit_kernel_multiply 10 16.3 0.567 1.866 0.567 1.866
prepare_preconditioner 11 7.9 0.000 0.000 1.841 1.843
make_preconditioner 11 8.9 0.000 0.001 1.841 1.843
calculate_dm_sparse 119 9.5 0.000 0.000 1.825 1.836
pw_transfer 1439 11.6 0.063 0.067 1.817 1.828
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.696 1.780
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.764 1.765
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.726 1.739
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.684 1.685
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.659 1.667
multiply_cannon_sync_h2d 18288 15.5 1.394 1.532 1.394 1.532
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.521 1.525
mp_sum_l 7207 12.9 1.172 1.518 1.172 1.518
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.514 1.515
cp_fm_redistribute_end 50 14.0 1.121 1.490 1.122 1.491
ot_diis_step 108 11.5 0.011 0.011 1.484 1.484
cp_fm_diag_elpa_base 50 14.0 0.353 1.430 0.367 1.468
fft3d_ps 1201 14.6 0.509 0.525 1.412 1.424
fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.321 1.333
grid_collocate_task_list 119 9.7 1.202 1.274 1.202 1.274
acc_transpose_blocks 18288 15.5 0.074 0.076 1.219 1.241
wfi_extrapolate 11 7.9 0.001 0.001 1.230 1.231
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.195 1.198
make_images_data 4572 15.5 0.046 0.050 0.914 1.108
qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.025 1.036
hybrid_alltoall_any 4725 16.4 0.055 0.112 0.788 1.004
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.913 0.935
mp_alltoall_d11v 2130 13.8 0.756 0.861 0.756 0.861
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.844 0.846
mp_alltoall_z22v 1201 16.6 0.741 0.805 0.741 0.805
acc_transpose_blocks_kernels 18288 16.5 0.207 0.218 0.784 0.798
cp_fm_cholesky_invert 11 10.9 0.769 0.773 0.769 0.773
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.660 0.750
mp_waitany 9880 13.7 0.578 0.704 0.578 0.704
mp_allgather_i34 2286 14.5 0.297 0.682 0.297 0.682
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.431000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.727273, yerr=2.699862
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 545.366016E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1042416
MPI messages size (bytes):
total size 150.443262E+09
min size 0.000000E+00
max size 1.188816E+06
average size 144.321719E+03
MPI breakdown and total messages size (bytes):
size <= 128 228256 0
128 < size <= 8192 126888 1039466496
8192 < size <= 32768 191472 3137077248
32768 < size <= 131072 295800 25899827200
131072 < size <= 4194304 200000 120367247040
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62659.
MP_Allreduce 10224 344.
MP_Sync 104
MP_Alltoall 1582 2412273.
MP_ISendRecv 16422 74133.
MP_Wait 24482
MP_comm_split 50
MP_ISend 7280 135929.
MP_IRecv 7280 135929.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.030 39.591 39.591
qs_mol_dyn_low 1 2.0 0.003 0.003 39.234 39.243
qs_forces 11 3.9 0.002 0.002 38.876 38.878
qs_energies 11 4.9 0.001 0.001 37.055 37.063
scf_env_do_scf 11 5.9 0.000 0.001 31.327 31.328
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 27.118 27.118
velocity_verlet 10 3.0 0.001 0.001 20.355 20.369
dbcsr_multiply_generic 2286 12.5 0.101 0.103 19.832 19.952
qs_scf_new_mos 108 7.5 0.001 0.001 18.075 18.139
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.074 18.138
ot_scf_mini 108 9.5 0.002 0.003 17.081 17.137
multiply_cannon 2286 13.5 0.233 0.276 15.377 15.809
multiply_cannon_loop 2286 14.5 0.945 0.974 14.232 14.640
ot_mini 108 10.5 0.001 0.001 10.510 10.567
multiply_cannon_multrec 27432 15.5 2.368 3.153 9.087 9.613
qs_ot_get_derivative 108 11.5 0.001 0.001 8.650 8.707
dbcsr_mm_accdrv_process 47916 15.9 5.420 7.275 6.624 7.995
rebuild_ks_matrix 119 8.3 0.000 0.000 7.037 7.083
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.037 7.083
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.241 6.283
init_scf_run 11 5.9 0.000 0.001 4.341 4.341
scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.341 4.341
sum_up_and_integrate 119 10.3 0.035 0.037 4.230 4.238
integrate_v_rspace 119 11.3 0.002 0.002 4.195 4.203
init_scf_loop 11 6.9 0.000 0.000 4.173 4.174
mp_waitall_1 145218 16.4 3.263 4.071 3.263 4.071
qs_ot_get_p 119 10.4 0.001 0.001 3.821 3.887
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.835 3.875
calculate_rho_elec 119 8.7 0.040 0.046 3.834 3.875
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.339 3.843
prepare_preconditioner 11 7.9 0.000 0.000 3.229 3.237
make_preconditioner 11 8.9 0.000 0.000 3.229 3.237
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.804 3.154
make_m2s 4572 13.5 0.055 0.057 2.729 2.797
rs_pw_transfer 974 11.9 0.009 0.009 2.675 2.774
calculate_first_density_matrix 1 7.0 0.000 0.000 2.725 2.727
make_images 4572 14.5 0.271 0.329 2.619 2.685
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.172 2.628
apply_single 119 13.6 0.000 0.000 2.172 2.628
density_rs2pw 119 9.7 0.004 0.004 2.262 2.376
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.287 2.288
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.262 2.272
calculate_dm_sparse 119 9.5 0.000 0.000 2.193 2.250
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.148 2.175
pw_transfer 1439 11.6 0.063 0.066 2.065 2.097
jit_kernel_multiply 10 15.8 1.144 2.047 1.144 2.047
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.975 2.007
potential_pw2rs 119 12.3 0.008 0.009 1.982 1.988
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.918 1.919
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.885 1.900
grid_integrate_task_list 119 12.3 1.834 1.893 1.834 1.893
mp_sum_l 7207 12.9 1.308 1.848 1.308 1.848
ot_diis_step 108 11.5 0.012 0.012 1.815 1.816
multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.963 1.779
fft3d_ps 1201 14.6 0.535 0.587 1.657 1.687
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.604 1.605
cp_fm_redistribute_end 50 14.0 1.050 1.565 1.051 1.566
wfi_extrapolate 11 7.9 0.001 0.001 1.556 1.556
fft_wrap_pw1pw2_140 487 13.2 0.083 0.089 1.502 1.536
cp_fm_diag_elpa_base 50 14.0 0.489 1.493 0.510 1.535
acc_transpose_blocks 27432 15.5 0.110 0.111 1.486 1.517
dbcsr_complete_redistribute 329 12.2 0.190 0.268 1.156 1.448
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.332 1.343
grid_collocate_task_list 119 9.7 1.220 1.327 1.220 1.327
make_images_data 4572 15.5 0.045 0.048 1.098 1.244
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.204 1.220
cp_fm_upper_to_full 72 13.5 0.856 1.192 0.856 1.192
mp_alltoall_d11v 2130 13.8 1.011 1.154 1.011 1.154
cp_fm_cholesky_invert 11 10.9 1.141 1.146 1.141 1.146
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.833 1.118
hybrid_alltoall_any 4725 16.4 0.062 0.151 0.948 1.093
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.081 1.082
multiply_cannon_sync_h2d 27432 15.5 0.980 1.046 0.980 1.046
mp_alltoall_z22v 1201 16.6 1.004 1.028 1.004 1.028
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.889 0.892
acc_transpose_blocks_kernels 27432 16.5 0.265 0.273 0.867 0.892
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.868
mp_alltoall_i22 627 13.8 0.494 0.805 0.494 0.805
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.591000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=517.545455, yerr=3.257541
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 595.460096E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 219456
MPI messages size (bytes):
total size 97.042514E+09
min size 0.000000E+00
max size 3.276800E+06
average size 442.195750E+03
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 101892 3336634368
32768 < size <= 131072 0 0
131072 < size <= 4194304 116112 93705670464
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8156 20.
MP_Alltoall 8655 64935.
MP_ISend 36532 168375.
MP_IRecv 36532 168349.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62658.
MP_Allreduce 10224 344.
MP_Sync 104
MP_Alltoall 1582 3682667.
MP_ISendRecv 10710 94533.
MP_Wait 16690
MP_comm_split 50
MP_ISend 5200 225425.
MP_IRecv 5200 225425.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.047 29.548 29.549
qs_mol_dyn_low 1 2.0 0.003 0.003 29.347 29.361
qs_forces 11 3.9 0.002 0.002 29.284 29.286
qs_energies 11 4.9 0.001 0.002 27.552 27.556
scf_env_do_scf 11 5.9 0.000 0.001 22.791 22.791
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.958 19.959
velocity_verlet 10 3.0 0.001 0.001 15.283 15.286
dbcsr_multiply_generic 2286 12.5 0.093 0.096 12.766 12.867
qs_scf_new_mos 108 7.5 0.001 0.001 11.927 11.955
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.926 11.955
ot_scf_mini 108 9.5 0.002 0.002 11.209 11.235
multiply_cannon 2286 13.5 0.232 0.239 9.788 10.362
multiply_cannon_loop 2286 14.5 0.334 0.344 8.746 8.985
ot_mini 108 10.5 0.001 0.001 6.119 6.153
rebuild_ks_matrix 119 8.3 0.000 0.000 6.089 6.125
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.089 6.125
multiply_cannon_multrec 9144 15.5 1.583 1.846 5.751 5.962
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.436 5.471
qs_ot_get_derivative 108 11.5 0.001 0.001 4.722 4.746
dbcsr_mm_accdrv_process 12550 15.8 3.031 3.897 4.067 4.159
sum_up_and_integrate 119 10.3 0.037 0.041 3.788 3.792
integrate_v_rspace 119 11.3 0.002 0.003 3.750 3.754
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.457 3.467
calculate_rho_elec 119 8.7 0.059 0.061 3.457 3.466
init_scf_run 11 5.9 0.000 0.001 3.309 3.309
scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.309 3.309
qs_ot_get_p 119 10.4 0.001 0.001 3.183 3.225
mp_waitall_1 121218 16.5 2.247 2.851 2.247 2.851
init_scf_loop 11 6.9 0.000 0.000 2.812 2.814
make_m2s 4572 13.5 0.035 0.036 2.030 2.299
make_images 4572 14.5 0.267 0.301 1.939 2.207
calculate_first_density_matrix 1 7.0 0.000 0.000 2.100 2.101
qs_ot_p2m_diag 50 11.0 0.022 0.023 2.080 2.084
rs_pw_transfer 974 11.9 0.008 0.008 1.969 2.062
prepare_preconditioner 11 7.9 0.000 0.000 2.018 2.023
make_preconditioner 11 8.9 0.000 0.000 2.018 2.023
grid_integrate_task_list 119 12.3 1.857 1.964 1.857 1.964
density_rs2pw 119 9.7 0.003 0.004 1.841 1.931
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.888 1.917
pw_transfer 1439 11.6 0.063 0.066 1.851 1.859
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.854 1.855
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.760 1.769
jit_kernel_multiply 10 15.8 0.998 1.767 0.998 1.767
calculate_dm_sparse 119 9.5 0.000 0.000 1.744 1.766
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.682 1.697
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.564 1.566
potential_pw2rs 119 12.3 0.010 0.010 1.540 1.545
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.496 1.498
cp_fm_redistribute_end 50 14.0 0.742 1.467 0.743 1.468
cp_fm_diag_elpa_base 50 14.0 0.679 1.387 0.723 1.446
fft3d_ps 1201 14.6 0.539 0.553 1.427 1.434
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.376 1.386
fft_wrap_pw1pw2_140 487 13.2 0.082 0.086 1.375 1.385
grid_collocate_task_list 119 9.7 1.278 1.373 1.278 1.373
ot_diis_step 108 11.5 0.012 0.013 1.371 1.372
make_images_data 4572 15.5 0.039 0.042 0.961 1.286
hybrid_alltoall_any 4725 16.4 0.063 0.177 0.922 1.280
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.260 1.272
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.230 1.270
apply_single 119 13.6 0.000 0.000 1.230 1.270
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.222 1.225
wfi_extrapolate 11 7.9 0.001 0.001 1.158 1.158
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.127 1.132
cp_fm_cholesky_invert 11 10.9 1.051 1.055 1.051 1.055
mp_alltoall_d11v 2130 13.8 0.937 1.008 0.937 1.008
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.866 0.917
acc_transpose_blocks 9144 15.5 0.038 0.039 0.891 0.897
mp_allgather_i34 2286 14.5 0.372 0.857 0.372 0.857
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.828 0.836
mp_alltoall_z22v 1201 16.6 0.762 0.792 0.762 0.792
multiply_cannon_sync_h2d 9144 15.5 0.708 0.791 0.708 0.791
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.778 0.780
multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.357 0.777
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.678 0.729
dbcsr_complete_redistribute 329 12.2 0.163 0.171 0.630 0.660
mp_sum_l 7207 12.9 0.519 0.654 0.519 0.654
acc_transpose_blocks_kernels 9144 16.5 0.115 0.119 0.651 0.654
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.549000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=565.636364, yerr=3.418472
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 752.254976E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 91440
MPI messages size (bytes):
total size 85.748679E+09
min size 0.000000E+00
max size 6.553600E+06
average size 937.758938E+03
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 21148 692256768
32768 < size <= 131072 19224 1259864064
131072 < size <= 4194304 41040 21941452800
4194304 < size <= 16777216 9456 61855174464
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63729.
MP_Allreduce 10074 433.
MP_Sync 54
MP_Alltoall 1582 7383731.
MP_ISendRecv 4998 189067.
MP_Wait 8898
MP_ISend 3120 546875.
MP_IRecv 3120 546875.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.037 42.807 42.807
qs_mol_dyn_low 1 2.0 0.003 0.003 42.564 42.572
qs_forces 11 3.9 0.001 0.002 42.505 42.506
qs_energies 11 4.9 0.003 0.007 40.518 40.522
scf_env_do_scf 11 5.9 0.001 0.001 34.719 34.719
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.367 26.368
velocity_verlet 10 3.0 0.001 0.001 24.163 24.168
dbcsr_multiply_generic 2286 12.5 0.101 0.102 18.239 18.512
qs_scf_new_mos 108 7.5 0.001 0.001 16.984 17.085
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.984 17.085
ot_scf_mini 108 9.5 0.002 0.002 15.861 15.962
multiply_cannon 2286 13.5 0.308 0.319 13.923 15.019
multiply_cannon_loop 2286 14.5 0.347 0.352 12.563 13.652
ot_mini 108 10.5 0.001 0.001 9.326 9.454
multiply_cannon_multrec 9144 15.5 3.344 4.741 8.523 8.628
init_scf_loop 11 6.9 0.000 0.000 8.321 8.322
prepare_preconditioner 11 7.9 0.000 0.000 7.358 7.372
make_preconditioner 11 8.9 0.000 0.000 7.358 7.372
qs_ot_get_derivative 108 11.5 0.001 0.001 7.214 7.318
rebuild_ks_matrix 119 8.3 0.000 0.000 7.139 7.299
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.138 7.299
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.902 7.243
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.449 6.595
dbcsr_mm_accdrv_process 12550 15.8 4.154 5.630 5.055 6.361
cp_fm_upper_to_full 72 14.2 3.222 4.616 3.222 4.616
mp_waitall_1 97218 16.6 3.089 4.391 3.089 4.391
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.937 3.946
calculate_rho_elec 119 8.7 0.118 0.121 3.936 3.946
sum_up_and_integrate 119 10.3 0.064 0.065 3.888 3.894
integrate_v_rspace 119 11.3 0.003 0.004 3.824 3.830
qs_ot_get_p 119 10.4 0.001 0.001 3.648 3.797
init_scf_run 11 5.9 0.000 0.001 3.720 3.720
scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.720 3.720
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.644 3.039
dbcsr_complete_redistribute 329 12.2 0.292 0.299 2.080 2.906
make_m2s 4572 13.5 0.038 0.039 2.602 2.814
make_images 4572 14.5 0.351 0.378 2.480 2.692
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.720 2.549
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.488 2.541
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.218 2.512
apply_single 119 13.6 0.000 0.000 2.218 2.512
mp_alltoall_i22 627 13.8 1.440 2.304 1.440 2.304
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.451 2.272
qs_ot_p2m_diag 50 11.0 0.043 0.043 2.233 2.234
calculate_first_density_matrix 1 7.0 0.000 0.000 2.223 2.224
pw_transfer 1439 11.6 0.066 0.067 2.214 2.217
calculate_dm_sparse 119 9.5 0.000 0.000 2.194 2.209
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.118 2.121
ot_diis_step 108 11.5 0.014 0.014 2.078 2.078
grid_integrate_task_list 119 12.3 2.055 2.067 2.055 2.067
density_rs2pw 119 9.7 0.004 0.004 1.959 1.973
mp_sum_l 7207 12.9 1.177 1.967 1.177 1.967
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.948 1.949
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.935 1.936
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.861 1.914
qs_energies_init_hamiltonians 11 5.9 0.010 0.016 1.778 1.778
cp_fm_cholesky_invert 11 10.9 1.758 1.762 1.758 1.762
fft3d_ps 1201 14.6 0.567 0.578 1.753 1.756
fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.729 1.733
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.662 1.701
rs_pw_transfer 974 11.9 0.009 0.009 1.573 1.597
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.592 1.592
cp_fm_diag_elpa_base 50 14.0 1.444 1.495 1.589 1.590
hybrid_alltoall_any 4725 16.4 0.087 0.148 1.278 1.569
make_images_data 4572 15.5 0.043 0.046 1.275 1.548
grid_collocate_task_list 119 9.7 1.487 1.504 1.487 1.504
wfi_extrapolate 11 7.9 0.001 0.001 1.439 1.439
jit_kernel_multiply 8 15.4 0.874 1.412 0.874 1.412
potential_pw2rs 119 12.3 0.014 0.014 1.354 1.356
mp_alltoall_d11v 2130 13.8 1.289 1.315 1.289 1.315
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.240 1.269
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.223 1.230
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.104 1.123
mp_alltoall_z22v 1201 16.6 1.049 1.070 1.049 1.070
multiply_cannon_sync_h2d 9144 15.5 1.047 1.049 1.047 1.049
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.981 1.018
acc_transpose_blocks 9144 15.5 0.037 0.037 1.001 1.004
qs_create_task_list 11 7.9 0.009 0.010 0.956 0.968
generate_qs_task_list 11 8.9 0.375 0.394 0.947 0.959
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.903 0.918
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.807000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=706.818182, yerr=12.415666
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 500.903936E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 8483040
MPI messages size (bytes):
total size 1.160510E+12
min size 0.000000E+00
max size 1.161504E+06
average size 136.803609E+03
MPI breakdown and total messages size (bytes):
size <= 128 1836752 0
128 < size <= 8192 1040592 8524529664
8192 < size <= 32768 1486976 24362614784
32768 < size <= 131072 2491776 216971345920
131072 < size <= 4194304 1626944 910632720448
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65372.
MP_Allreduce 9840 486.
MP_Sync 100
MP_Alltoall 1938 1067428.
MP_ISendRecv 41800 9096.
MP_Wait 58168
MP_comm_split 48
MP_ISend 14300 82312.
MP_IRecv 14300 82312.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.033 0.069 84.464 84.465
qs_mol_dyn_low 1 2.0 0.005 0.013 84.066 84.080
qs_forces 11 3.9 0.002 0.004 83.976 83.978
qs_energies 11 4.9 0.003 0.009 81.084 81.098
scf_env_do_scf 11 5.9 0.001 0.001 72.050 72.052
scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 66.124 66.126
dbcsr_multiply_generic 2055 12.4 0.107 0.111 52.749 53.084
qs_scf_new_mos 99 7.5 0.000 0.001 48.792 48.920
qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.791 48.920
ot_scf_mini 99 9.5 0.002 0.003 46.377 46.488
multiply_cannon 2055 13.4 0.179 0.189 42.894 44.075
multiply_cannon_loop 2055 14.4 1.567 1.607 41.844 43.061
velocity_verlet 10 3.0 0.002 0.005 42.709 42.710
ot_mini 99 10.5 0.001 0.002 28.098 28.220
qs_ot_get_derivative 99 11.5 0.001 0.001 21.200 21.359
multiply_cannon_multrec 49320 15.4 12.076 12.826 17.172 17.967
rebuild_ks_matrix 110 8.3 0.000 0.001 14.830 15.038
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.019 14.830 15.038
mp_waitall_1 241148 16.1 12.352 13.251 12.352 13.251
qs_ks_update_qs_env 110 7.6 0.001 0.001 13.013 13.203
multiply_cannon_sync_h2d 49320 15.4 9.932 10.659 9.932 10.659
qs_ot_get_p 110 10.4 0.001 0.002 9.635 9.796
multiply_cannon_metrocomm3 49320 15.4 0.079 0.084 7.037 8.422
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.292 7.844
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.194 7.605
apply_single 110 13.6 0.000 0.001 7.194 7.605
sum_up_and_integrate 110 10.3 0.036 0.045 7.270 7.301
integrate_v_rspace 110 11.3 0.002 0.003 7.234 7.274
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.933 7.006
init_scf_run 11 5.9 0.000 0.001 6.917 6.918
scf_env_initial_rho_setup 11 6.9 0.000 0.003 6.917 6.918
ot_diis_step 99 11.5 0.006 0.009 6.587 6.588
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.394 6.508
calculate_rho_elec 110 8.6 0.020 0.025 6.393 6.508
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.171 6.213
init_scf_loop 11 6.9 0.001 0.003 5.884 5.888
mp_sum_l 6514 12.8 5.246 5.843 5.246 5.843
dbcsr_mm_accdrv_process 87628 16.1 2.111 2.207 4.976 5.279
cp_dbcsr_syevd 48 12.0 0.002 0.002 5.130 5.130
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.594 4.596
cp_fm_redistribute_end 48 14.0 3.990 4.559 3.994 4.562
cp_fm_diag_elpa_base 48 14.0 0.560 4.482 0.563 4.508
make_m2s 4110 13.4 0.061 0.065 4.168 4.266
rs_pw_transfer 902 11.9 0.011 0.012 4.057 4.224
make_images 4110 14.4 0.178 0.191 4.071 4.170
wfi_extrapolate 11 7.9 0.001 0.003 4.124 4.124
calculate_dm_sparse 110 9.5 0.000 0.001 3.787 3.907
multiply_cannon_metrocomm1 49320 15.4 0.059 0.062 2.833 3.727
density_rs2pw 110 9.6 0.004 0.004 3.509 3.681
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.614 3.620
prepare_preconditioner 11 7.9 0.000 0.000 3.590 3.611
make_preconditioner 11 8.9 0.000 0.002 3.590 3.611
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.387 3.485
make_full_inverse_cholesky 11 9.9 0.000 0.001 3.363 3.415
grid_integrate_task_list 110 12.3 3.240 3.392 3.240 3.392
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.246 3.293
pw_transfer 1331 11.6 0.054 0.062 3.128 3.222
fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.040 3.138
potential_pw2rs 110 12.3 0.006 0.007 2.873 2.921
calculate_first_density_matrix 1 7.0 0.001 0.003 2.700 2.706
mp_alltoall_d11v 2046 13.8 2.148 2.679 2.148 2.679
fft3d_ps 1111 14.6 0.750 0.836 2.580 2.662
fft_wrap_pw1pw2_140 451 13.1 0.167 0.187 2.507 2.608
jit_kernel_multiply 13 15.9 2.581 2.608 2.581 2.608
acc_transpose_blocks 49320 15.4 0.222 0.231 2.229 2.341
grid_collocate_task_list 110 9.6 2.084 2.199 2.084 2.199
mp_sum_d 3879 11.9 1.617 2.088 1.617 2.088
mp_waitany 14300 13.8 1.857 2.046 1.857 2.046
make_images_data 4110 15.4 0.043 0.046 1.865 2.006
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.958 1.984
cp_fm_cholesky_invert 11 10.9 1.957 1.961 1.957 1.961
hybrid_alltoall_any 4261 16.3 0.082 0.480 1.634 1.881
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.465000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.000000, yerr=2.215647
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/10/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 390.715586E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 5019072 0.0% 0.0% 100.0%
average stack size 0.0 0.0 196.1
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 590.798848E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1972800
MPI messages size (bytes):
total size 1.077520E+12
min size 0.000000E+00
max size 4.537280E+06
average size 546.188250E+03
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 222984 1826684928
8192 < size <= 32768 520356 13399818240
32768 < size <= 131072 372336 35386294272
131072 < size <= 4194304 787758 788321309808
4194304 < size <= 16777216 54450 238588003280
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65587.
MP_Allreduce 9839 562.
MP_Sync 100
MP_Alltoall 1717 3187944.
MP_ISendRecv 20680 26400.
MP_Wait 32692
MP_comm_split 48
MP_ISend 10164 155761.
MP_IRecv 10164 155761.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.035 71.318 71.319
qs_mol_dyn_low 1 2.0 0.003 0.003 70.938 70.948
qs_forces 11 3.9 0.002 0.003 70.862 70.863
qs_energies 11 4.9 0.002 0.007 67.470 67.474
scf_env_do_scf 11 5.9 0.001 0.001 58.648 58.652
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.216 50.217
dbcsr_multiply_generic 2055 12.4 0.115 0.119 38.274 38.475
velocity_verlet 10 3.0 0.001 0.001 37.963 37.964
qs_scf_new_mos 99 7.5 0.001 0.001 33.483 33.621
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.482 33.621
multiply_cannon 2055 13.4 0.224 0.247 31.104 32.407
ot_scf_mini 99 9.5 0.003 0.003 31.794 31.938
multiply_cannon_loop 2055 14.4 0.930 0.952 29.702 30.572
ot_mini 99 10.5 0.001 0.001 18.712 18.863
multiply_cannon_multrec 24660 15.4 7.639 9.144 13.850 15.250
rebuild_ks_matrix 110 8.3 0.000 0.001 14.204 14.320
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 14.204 14.319
qs_ot_get_derivative 99 11.5 0.001 0.001 12.913 13.059
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.534 12.635
mp_waitall_1 186928 16.3 8.566 11.141 8.566 11.141
init_scf_loop 11 6.9 0.002 0.011 8.390 8.391
multiply_cannon_sync_h2d 24660 15.4 7.008 8.268 7.008 8.268
multiply_cannon_metrocomm3 24660 15.4 0.069 0.071 5.129 7.527
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.544 7.233
apply_single 110 13.6 0.000 0.001 6.543 7.233
sum_up_and_integrate 110 10.3 0.053 0.059 7.034 7.046
integrate_v_rspace 110 11.3 0.002 0.002 6.981 6.994
qs_ot_get_p 110 10.4 0.001 0.001 6.363 6.542
init_scf_run 11 5.9 0.000 0.001 6.368 6.369
scf_env_initial_rho_setup 11 6.9 0.001 0.005 6.368 6.369
dbcsr_mm_accdrv_process 52282 16.1 4.696 5.414 6.052 6.353
prepare_preconditioner 11 7.9 0.000 0.000 6.287 6.306
make_preconditioner 11 8.9 0.000 0.000 6.287 6.306
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.252 6.259
calculate_rho_elec 110 8.6 0.039 0.047 6.252 6.259
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.842 6.008
ot_diis_step 99 11.5 0.010 0.011 5.748 5.749
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.845 5.588
make_m2s 4110 13.4 0.057 0.060 4.610 5.058
make_images 4110 14.4 0.396 0.439 4.499 4.943
qs_ot_p2m_diag 48 11.0 0.028 0.044 4.282 4.303
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.818 3.819
rs_pw_transfer 902 11.9 0.012 0.013 3.585 3.806
pw_transfer 1331 11.6 0.066 0.072 3.636 3.791
density_rs2pw 110 9.6 0.004 0.004 3.511 3.751
wfi_extrapolate 11 7.9 0.001 0.001 3.715 3.715
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.529 3.682
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.334 3.406
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.352 3.355
grid_integrate_task_list 110 12.3 3.142 3.350 3.142 3.350
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.184 3.187
cp_fm_redistribute_end 48 14.0 2.365 3.144 2.368 3.146
cp_fm_diag_elpa_base 48 14.0 0.742 3.008 0.773 3.095
calculate_dm_sparse 110 9.5 0.001 0.001 2.998 3.028
fft3d_ps 1111 14.6 1.074 1.281 2.888 3.027
make_images_data 4110 15.4 0.047 0.051 2.536 3.019
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.946 3.000
fft_wrap_pw1pw2_140 451 13.1 0.198 0.217 2.830 2.980
cp_fm_cholesky_invert 11 10.9 2.939 2.947 2.939 2.947
hybrid_alltoall_any 4261 16.3 0.102 0.443 2.224 2.942
potential_pw2rs 110 12.3 0.008 0.009 2.832 2.861
mp_sum_l 6514 12.8 1.956 2.584 1.956 2.584
calculate_first_density_matrix 1 7.0 0.000 0.003 2.553 2.557
mp_alltoall_d11v 2046 13.8 2.027 2.359 2.027 2.359
grid_collocate_task_list 110 9.6 2.117 2.247 2.117 2.247
jit_kernel_multiply 11 16.3 1.006 2.135 1.006 2.135
qs_ot_get_orbitals 99 10.5 0.001 0.001 2.006 2.025
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.885 1.885
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.844 1.856
multiply_cannon_metrocomm4 22605 15.4 0.073 0.076 0.796 1.823
mp_allgather_i34 2055 14.4 0.727 1.786 0.727 1.786
mp_irecv_dv 57340 16.2 0.673 1.706 0.673 1.706
cp_fm_cholesky_decompose 22 10.9 1.615 1.621 1.615 1.621
mp_alltoall_z22v 1111 16.6 1.530 1.621 1.530 1.621
dbcsr_complete_redistribute 325 12.2 0.240 0.301 1.341 1.618
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.557 1.567
acc_transpose_blocks 24660 15.4 0.108 0.111 1.533 1.553
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.368 1.475
mp_waitany 10164 13.8 1.265 1.453 1.265 1.453
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.319000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.181818, yerr=6.364935
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 656.293888E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 854880
MPI messages size (bytes):
total size 708.322787E+09
min size 0.000000E+00
max size 6.553600E+06
average size 828.564000E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 222984 7302414336
32768 < size <= 131072 153888 10085203968
131072 < size <= 4194304 389376 200257044480
4194304 < size <= 16777216 82208 490679162176
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65578.
MP_Allreduce 9838 559.
MP_Sync 100
MP_Alltoall 1496 4511006.
MP_ISendRecv 13640 27424.
MP_Wait 32318
MP_comm_split 48
MP_ISend 17072 115022.
MP_IRecv 17072 115022.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.184 0.552 65.308 65.309
qs_mol_dyn_low 1 2.0 0.003 0.003 63.898 64.339
qs_forces 11 3.9 0.004 0.004 63.812 63.813
qs_energies 11 4.9 0.019 0.048 60.552 60.559
scf_env_do_scf 11 5.9 0.001 0.001 52.053 52.053
scf_env_do_scf_inner_loop 99 6.5 0.005 0.022 42.227 42.229
velocity_verlet 10 3.0 0.001 0.001 35.010 35.011
dbcsr_multiply_generic 2055 12.4 0.111 0.120 29.994 30.438
qs_scf_new_mos 99 7.5 0.001 0.001 27.038 27.139
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.037 27.138
ot_scf_mini 99 9.5 0.003 0.003 25.748 25.866
multiply_cannon 2055 13.4 0.211 0.231 22.742 23.897
multiply_cannon_loop 2055 14.4 0.620 0.639 21.324 22.474
ot_mini 99 10.5 0.001 0.001 14.519 14.650
rebuild_ks_matrix 110 8.3 0.000 0.000 12.639 12.848
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.638 12.848
mp_waitall_1 146766 16.3 8.159 11.548 8.159 11.548
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.187 11.383
multiply_cannon_multrec 16440 15.4 3.803 4.863 9.551 10.531
qs_ot_get_derivative 99 11.5 0.001 0.001 9.906 10.025
init_scf_loop 11 6.9 0.001 0.002 9.778 9.781
prepare_preconditioner 11 7.9 0.000 0.000 7.935 7.956
make_preconditioner 11 8.9 0.000 0.001 7.935 7.956
multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.601 7.723
make_full_inverse_cholesky 11 9.9 0.000 0.000 7.234 7.602
sum_up_and_integrate 110 10.3 0.061 0.061 6.752 6.769
integrate_v_rspace 110 11.3 0.002 0.002 6.691 6.708
qs_ot_get_p 110 10.4 0.001 0.001 6.204 6.367
init_scf_run 11 5.9 0.000 0.001 5.973 5.973
scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.973 5.973
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.861 5.881
calculate_rho_elec 110 8.6 0.058 0.058 5.860 5.881
dbcsr_mm_accdrv_process 34862 16.1 4.635 5.192 5.606 5.790
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.099 5.587
apply_single 110 13.6 0.000 0.000 5.099 5.587
make_m2s 4110 13.4 0.051 0.052 4.691 5.216
make_images 4110 14.4 0.393 0.534 4.574 5.100
ot_diis_step 99 11.5 0.011 0.011 4.557 4.557
qs_ot_p2m_diag 48 11.0 0.042 0.044 4.298 4.304
multiply_cannon_sync_h2d 16440 15.4 3.704 4.274 3.704 4.274
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.348 4.008
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.921 3.921
cp_fm_cholesky_invert 11 10.9 3.457 3.466 3.457 3.466
grid_integrate_task_list 110 12.3 3.202 3.442 3.202 3.442
rs_pw_transfer 902 11.9 0.010 0.011 3.142 3.400
pw_transfer 1331 11.6 0.065 0.071 3.351 3.364
make_images_data 4110 15.4 0.044 0.048 2.712 3.355
density_rs2pw 110 9.6 0.004 0.004 3.099 3.333
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.302 3.306
cp_fm_redistribute_end 48 14.0 2.048 3.265 2.050 3.267
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.244 3.260
cp_fm_diag_elpa_base 48 14.0 1.146 3.116 1.207 3.223
wfi_extrapolate 11 7.9 0.001 0.001 3.210 3.210
hybrid_alltoall_any 4261 16.3 0.105 0.377 2.339 3.194
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.128 3.129
mp_sum_l 6514 12.8 2.037 2.831 2.037 2.831
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.728 2.786
fft_wrap_pw1pw2_140 451 13.1 0.208 0.213 2.668 2.683
calculate_first_density_matrix 1 7.0 0.001 0.004 2.676 2.678
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.595 2.655
calculate_dm_sparse 110 9.5 0.001 0.001 2.577 2.615
multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.880 2.590
fft3d_ps 1111 14.6 1.065 1.077 2.561 2.577
potential_pw2rs 110 12.3 0.011 0.011 2.534 2.543
mp_irecv_dv 48980 15.7 0.811 2.461 0.811 2.461
mp_alltoall_d11v 2046 13.8 1.984 2.439 1.984 2.439
grid_collocate_task_list 110 9.6 2.172 2.374 2.172 2.374
dbcsr_complete_redistribute 325 12.2 0.323 0.352 1.615 2.069
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.006 2.008
mp_allgather_i34 2055 14.4 0.743 1.995 0.743 1.995
cp_fm_cholesky_decompose 22 10.9 1.914 1.932 1.914 1.932
jit_kernel_multiply 10 16.7 0.584 1.908 0.584 1.908
cp_fm_upper_to_full 70 13.6 1.400 1.871 1.400 1.871
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.680 1.703
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.047 1.504
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.483 1.497
mp_waitany 17072 13.8 1.246 1.492 1.246 1.492
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.367 1.489
acc_transpose_blocks 16440 15.4 0.071 0.073 1.413 1.423
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.389 1.405
rs_gather_matrices 110 12.3 0.138 0.150 0.903 1.355
mp_alltoall_z22v 1111 16.6 1.283 1.309 1.283 1.309
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=65.309000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=621.818182, yerr=8.407985
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 732.536832E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 937080
MPI messages size (bytes):
total size 523.723932E+09
min size 0.000000E+00
max size 4.537280E+06
average size 558.889250E+03
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 264 2162688
8192 < size <= 32768 304932 8165326848
32768 < size <= 131072 110640 6338641920
131072 < size <= 4194304 489498 400769458320
4194304 < size <= 16777216 24750 108449092400
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65576.
MP_Allreduce 9838 600.
MP_Sync 100
MP_Alltoall 1496 5863162.
MP_ISendRecv 10120 43184.
MP_Wait 25102
MP_comm_split 48
MP_ISend 13376 163145.
MP_IRecv 13376 163145.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.019 0.035 66.732 66.733
qs_mol_dyn_low 1 2.0 0.003 0.003 66.429 66.440
qs_forces 11 3.9 0.005 0.009 66.358 66.360
qs_energies 11 4.9 0.001 0.004 62.931 62.939
scf_env_do_scf 11 5.9 0.001 0.001 54.332 54.335
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.879 41.880
velocity_verlet 10 3.0 0.001 0.001 38.294 38.296
dbcsr_multiply_generic 2055 12.4 0.116 0.124 29.995 30.244
qs_scf_new_mos 99 7.5 0.001 0.001 26.773 26.876
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.773 26.875
ot_scf_mini 99 9.5 0.003 0.003 25.114 25.221
multiply_cannon 2055 13.4 0.246 0.272 22.443 23.810
multiply_cannon_loop 2055 14.4 0.891 0.904 20.938 21.551
ot_mini 99 10.5 0.001 0.001 14.325 14.457
multiply_cannon_multrec 24660 15.4 4.182 6.740 12.598 13.826
rebuild_ks_matrix 110 8.3 0.000 0.000 12.352 12.467
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.352 12.467
init_scf_loop 11 6.9 0.000 0.002 12.401 12.402
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.942 11.043
prepare_preconditioner 11 7.9 0.000 0.000 10.610 10.625
make_preconditioner 11 8.9 0.000 0.001 10.610 10.625
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.745 10.262
qs_ot_get_derivative 99 11.5 0.001 0.001 10.144 10.258
dbcsr_mm_accdrv_process 52304 16.0 6.793 8.144 8.269 9.204
mp_waitall_1 126806 16.4 5.073 6.915 5.073 6.915
sum_up_and_integrate 110 10.3 0.067 0.070 6.642 6.659
integrate_v_rspace 110 11.3 0.002 0.003 6.575 6.588
make_m2s 4110 13.4 0.060 0.062 5.830 6.210
make_images 4110 14.4 0.572 0.690 5.687 6.064
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.007 6.018
calculate_rho_elec 110 8.6 0.077 0.081 6.007 6.017
qs_ot_get_p 110 10.4 0.001 0.001 5.659 5.784
init_scf_run 11 5.9 0.000 0.001 5.707 5.708
scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.707 5.707
cp_fm_upper_to_full 70 13.8 3.371 4.808 3.371 4.808
ot_diis_step 99 11.5 0.011 0.011 4.143 4.144
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.033 4.123
apply_single 110 13.6 0.000 0.000 4.032 4.123
dbcsr_complete_redistribute 325 12.2 0.416 0.481 2.853 4.030
qs_ot_p2m_diag 48 11.0 0.055 0.064 3.711 3.725
pw_transfer 1331 11.6 0.064 0.073 3.552 3.577
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.446 3.474
make_images_data 4110 15.4 0.046 0.050 3.000 3.453
grid_integrate_task_list 110 12.3 3.273 3.452 3.273 3.452
multiply_cannon_sync_h2d 24660 15.4 3.170 3.433 3.170 3.433
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.261 3.419
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.366 3.416
hybrid_alltoall_any 4261 16.3 0.119 0.456 2.503 3.411
multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.432 3.265
density_rs2pw 110 9.6 0.004 0.004 3.103 3.222
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.219 3.219
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.111 3.171
wfi_extrapolate 11 7.9 0.001 0.001 3.129 3.129
cp_fm_cholesky_invert 11 10.9 3.035 3.045 3.035 3.045
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.857 3.004
rs_pw_transfer 902 11.9 0.010 0.011 2.854 2.999
calculate_dm_sparse 110 9.5 0.001 0.001 2.963 2.996
mp_alltoall_i22 605 13.7 1.712 2.934 1.712 2.934
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.908 2.911
fft_wrap_pw1pw2_140 451 13.1 0.201 0.212 2.852 2.881
fft3d_ps 1111 14.6 1.067 1.102 2.751 2.766
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.612 2.616
cp_fm_redistribute_end 48 14.0 1.302 2.582 1.303 2.584
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.497 2.552
cp_fm_diag_elpa_base 48 14.0 1.194 2.439 1.274 2.550
calculate_first_density_matrix 1 7.0 0.000 0.000 2.489 2.492
grid_collocate_task_list 110 9.6 2.223 2.389 2.223 2.389
potential_pw2rs 110 12.3 0.012 0.013 2.367 2.381
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.349 2.353
mp_alltoall_d11v 2046 13.8 2.042 2.257 2.042 2.257
jit_kernel_multiply 12 15.7 1.148 2.189 1.148 2.189
cp_fm_cholesky_decompose 22 10.9 1.873 1.935 1.873 1.935
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.746 1.775
mp_allgather_i34 2055 14.4 0.610 1.765 0.610 1.765
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.599 1.699
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.657 1.669
mp_sum_l 6514 12.8 1.038 1.590 1.038 1.590
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.551 1.569
multiply_cannon_metrocomm4 20550 15.4 0.056 0.059 0.863 1.533
mp_alltoall_z22v 1111 16.6 1.468 1.528 1.468 1.528
acc_transpose_blocks 24660 15.4 0.102 0.104 1.488 1.506
mp_irecv_dv 62702 16.1 0.766 1.454 0.766 1.454
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.291 1.410
mp_waitany 13376 13.8 1.158 1.347 1.158 1.347
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.733000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.090909, yerr=11.587254
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 834.899968E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 197280
MPI messages size (bytes):
total size 339.125567E+09
min size 0.000000E+00
max size 13.107200E+06
average size 1.719006E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 132 4325376
32768 < size <= 131072 88656 11620319232
131072 < size <= 4194304 89424 117209825280
4194304 < size <= 16777216 17616 210291069504
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 7346 33.
MP_Alltoall 8043 263767.
MP_ISend 32836 654203.
MP_IRecv 32836 654587.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3521 65574.
MP_Allreduce 9838 640.
MP_Sync 100
MP_Alltoall 1496 8504061.
MP_ISendRecv 6600 54848.
MP_Wait 17226
MP_comm_split 48
MP_ISend 9240 278857.
MP_IRecv 9240 278857.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.033 57.980 57.981
qs_mol_dyn_low 1 2.0 0.003 0.004 57.632 57.643
qs_forces 11 3.9 0.002 0.002 57.563 57.564
qs_energies 11 4.9 0.001 0.001 53.896 53.900
scf_env_do_scf 11 5.9 0.000 0.001 45.124 45.124
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 36.394 36.395
velocity_verlet 10 3.0 0.001 0.001 32.214 32.217
dbcsr_multiply_generic 2055 12.4 0.106 0.108 24.024 24.221
qs_scf_new_mos 99 7.5 0.001 0.001 21.878 21.938
qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.877 21.938
ot_scf_mini 99 9.5 0.002 0.002 20.599 20.640
multiply_cannon 2055 13.4 0.250 0.260 18.174 19.429
multiply_cannon_loop 2055 14.4 0.324 0.337 16.716 17.044
rebuild_ks_matrix 110 8.3 0.000 0.000 11.851 11.910
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.850 11.909
ot_mini 99 10.5 0.001 0.001 11.080 11.121
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.574 10.626
multiply_cannon_multrec 8220 15.4 3.296 5.077 7.858 9.122
init_scf_loop 11 6.9 0.000 0.000 8.672 8.673
mp_waitall_1 106626 16.5 6.745 8.458 6.745 8.458
qs_ot_get_derivative 99 11.5 0.001 0.001 7.133 7.176
prepare_preconditioner 11 7.9 0.000 0.000 6.869 6.876
make_preconditioner 11 8.9 0.000 0.000 6.869 6.876
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.429 6.503
sum_up_and_integrate 110 10.3 0.080 0.082 6.413 6.467
integrate_v_rspace 110 11.3 0.003 0.003 6.333 6.384
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.824 5.840
calculate_rho_elec 110 8.6 0.115 0.115 5.824 5.839
init_scf_run 11 5.9 0.000 0.001 5.618 5.618
scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.618 5.618
qs_ot_get_p 110 10.4 0.001 0.001 5.488 5.532
dbcsr_mm_accdrv_process 17442 15.9 3.037 4.082 4.432 5.491
make_m2s 4110 13.4 0.039 0.040 4.436 4.687
make_images 4110 14.4 0.635 0.691 4.305 4.553
multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.244 4.541
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.999 4.003
ot_diis_step 99 11.5 0.012 0.013 3.918 3.918
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.795 3.859
apply_single 110 13.6 0.000 0.000 3.795 3.859
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.667 3.668
cp_fm_cholesky_invert 11 10.9 3.494 3.497 3.494 3.497
grid_integrate_task_list 110 12.3 3.389 3.493 3.389 3.493
pw_transfer 1331 11.6 0.065 0.070 3.431 3.475
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.323 3.368
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.085 3.087
cp_fm_redistribute_end 48 14.0 0.781 3.047 0.787 3.047
multiply_cannon_sync_h2d 8220 15.4 2.895 3.033 2.895 3.033
cp_fm_diag_elpa_base 48 14.0 2.070 2.835 2.248 3.003
density_rs2pw 110 9.6 0.004 0.004 2.852 2.970
make_images_data 4110 15.4 0.039 0.043 2.501 2.918
calculate_dm_sparse 110 9.5 0.001 0.001 2.826 2.870
fft_wrap_pw1pw2_140 451 13.1 0.212 0.216 2.798 2.848
wfi_extrapolate 11 7.9 0.001 0.001 2.829 2.829
hybrid_alltoall_any 4261 16.3 0.200 0.859 2.400 2.806
calculate_first_density_matrix 1 7.0 0.000 0.000 2.699 2.699
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.683 2.684
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.664 2.665
fft3d_ps 1111 14.6 1.120 1.174 2.582 2.626
rs_pw_transfer 902 11.9 0.010 0.010 2.409 2.525
grid_collocate_task_list 110 9.6 2.329 2.415 2.329 2.415
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.300 2.314
potential_pw2rs 110 12.3 0.015 0.016 2.108 2.142
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.068 2.092
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.771 1.995
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.963 1.983
mp_alltoall_d11v 2046 13.8 1.798 1.944 1.798 1.944
cp_fm_cholesky_decompose 22 10.9 1.882 1.901 1.882 1.901
mp_allgather_i34 2055 14.4 0.642 1.779 0.642 1.779
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.770 1.778
dbcsr_complete_redistribute 325 12.2 0.556 0.582 1.591 1.691
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.508 1.627
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.609 1.616
jit_kernel_multiply 8 15.8 1.087 1.486 1.087 1.486
multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.475 1.412
mp_irecv_dv 24056 15.7 0.452 1.371 0.452 1.371
qs_create_task_list 11 7.9 0.000 0.001 1.230 1.329
generate_qs_task_list 11 8.9 0.379 0.446 1.230 1.329
mp_alltoall_z22v 1111 16.6 1.228 1.269 1.228 1.269
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.240 1.265
mp_waitany 9240 13.8 1.103 1.224 1.103 1.224
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.981000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=780.363636, yerr=13.956248
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 1.393746E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 82200
MPI messages size (bytes):
total size 297.640985E+09
min size 0.000000E+00
max size 26.214400E+06
average size 3.620936E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 44 1441792
32768 < size <= 131072 18560 2432696320
131072 < size <= 4194304 54216 84915781632
4194304 < size <= 16777216 0 0
16777216 < size 8808 210291069504
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3462 67104.
MP_Allreduce 9672 819.
MP_Sync 52
MP_Alltoall 1474 16505187.
MP_ISendRecv 4620 360267.
MP_Wait 7524
MP_ISend 2420 1187840.
MP_IRecv 2420 1187840.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.040 90.172 90.172
qs_mol_dyn_low 1 2.0 0.003 0.003 89.621 89.631
qs_forces 11 3.9 0.026 0.032 89.543 89.544
qs_energies 11 4.9 0.001 0.001 85.422 85.446
scf_env_do_scf 11 5.9 0.001 0.001 75.300 75.300
velocity_verlet 10 3.0 0.001 0.001 57.022 57.029
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 45.719 45.720
dbcsr_multiply_generic 2055 12.4 0.120 0.123 29.880 30.004
init_scf_loop 11 6.9 0.000 0.000 29.495 29.497
qs_scf_new_mos 99 7.5 0.001 0.001 28.688 28.744
qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.687 28.744
prepare_preconditioner 11 7.9 0.000 0.000 27.490 27.499
make_preconditioner 11 8.9 0.000 0.000 27.490 27.499
ot_scf_mini 99 9.5 0.002 0.002 26.885 26.949
make_full_inverse_cholesky 11 9.9 0.000 0.000 21.654 26.948
multiply_cannon 2055 13.4 0.354 0.384 22.234 23.021
multiply_cannon_loop 2055 14.4 0.343 0.347 20.312 20.631
cp_fm_upper_to_full 70 14.2 12.783 18.332 12.783 18.332
ot_mini 99 10.5 0.001 0.001 14.780 14.835
rebuild_ks_matrix 110 8.3 0.001 0.001 13.545 13.613
qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.545 13.612
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.308 12.369
dbcsr_complete_redistribute 325 12.2 1.018 1.059 7.571 10.798
qs_ot_get_derivative 99 11.5 0.001 0.001 10.105 10.164
multiply_cannon_multrec 8220 15.4 4.386 4.566 9.801 10.143
mp_waitall_1 87304 16.6 8.664 9.935 8.664 9.935
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.457 9.678
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.821 9.019
mp_alltoall_i22 605 13.7 5.456 8.655 5.456 8.655
sum_up_and_integrate 110 10.3 0.150 0.152 6.939 6.951
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.848 6.881
calculate_rho_elec 110 8.6 0.227 0.227 6.847 6.880
qs_ot_get_p 110 10.4 0.001 0.001 6.775 6.837
integrate_v_rspace 110 11.3 0.003 0.003 6.788 6.802
make_m2s 4110 13.4 0.043 0.043 5.671 6.237
cp_fm_cholesky_invert 11 10.9 6.067 6.072 6.067 6.072
make_images 4110 14.4 0.878 0.931 5.481 6.046
init_scf_run 11 5.9 0.000 0.001 5.827 5.827
scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.827 5.827
dbcsr_mm_accdrv_process 11614 15.7 3.442 4.125 5.272 5.742
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.157 5.742
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.728 5.230
apply_single 110 13.6 0.000 0.000 4.728 5.230
qs_ot_p2m_diag 48 11.0 0.151 0.155 4.993 5.000
ot_diis_step 99 11.5 0.016 0.016 4.641 4.641
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.527 4.528
pw_transfer 1331 11.6 0.073 0.074 4.129 4.135
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.013 4.019
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.522 3.981
multiply_cannon_sync_h2d 8220 15.4 3.955 3.964 3.955 3.964
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.842 3.843
hybrid_alltoall_any 4261 16.3 0.258 0.564 3.085 3.841
cp_fm_diag_elpa_base 48 14.0 3.292 3.499 3.840 3.841
make_images_data 4110 15.4 0.042 0.045 3.119 3.834
grid_integrate_task_list 110 12.3 3.671 3.723 3.671 3.723
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.664 3.688
fft_wrap_pw1pw2_140 451 13.1 0.214 0.217 3.395 3.406
wfi_extrapolate 11 7.9 0.001 0.001 3.401 3.401
density_rs2pw 110 9.6 0.004 0.004 3.290 3.308
fft3d_ps 1111 14.6 1.271 1.285 3.222 3.232
calculate_dm_sparse 110 9.5 0.001 0.001 3.176 3.201
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.944 2.947
grid_collocate_task_list 110 9.6 2.639 2.678 2.639 2.678
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.621 2.656
rs_pw_transfer 902 11.9 0.010 0.010 2.392 2.434
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.379 2.406
mp_alltoall_d11v 2046 13.8 2.303 2.362 2.303 2.362
calculate_first_density_matrix 1 7.0 0.000 0.000 2.310 2.311
potential_pw2rs 110 12.3 0.021 0.021 2.290 2.302
cp_fm_cholesky_decompose 22 10.9 2.284 2.300 2.284 2.300
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.201 2.263
jit_kernel_multiply 10 15.3 1.630 2.237 1.630 2.237
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.090 2.151
qs_create_task_list 11 7.9 0.001 0.001 1.907 1.951
generate_qs_task_list 11 8.9 0.742 0.793 1.907 1.950
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.893 1.924
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.842 1.848
mp_allgather_i34 2055 14.4 0.700 1.833 0.700 1.833
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.172000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1251.272727, yerr=66.723433
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 628.129792E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009000E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175955383376
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4085 56760.
MP_Allreduce 11253 785.
MP_Sync 170
MP_Alltoall 2226 2824831.
MP_ISendRecv 48640 18752.
MP_Wait 66796
MP_comm_split 83
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.059 210.518 210.519
qs_mol_dyn_low 1 2.0 0.003 0.004 210.005 210.052
qs_forces 11 3.9 0.003 0.004 209.910 209.911
qs_energies 11 4.9 0.001 0.002 204.283 204.301
scf_env_do_scf 11 5.9 0.001 0.001 187.094 187.097
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.504 164.506
velocity_verlet 10 3.0 0.001 0.001 126.511 126.512
dbcsr_multiply_generic 2507 12.6 0.178 0.181 125.793 126.500
qs_scf_new_mos 117 7.6 0.001 0.001 124.718 124.975
qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.717 124.975
ot_scf_mini 117 9.6 0.003 0.003 118.084 118.295
multiply_cannon 2507 13.6 0.238 0.244 101.621 104.078
multiply_cannon_loop 2507 14.6 2.140 2.218 99.267 101.801
ot_mini 117 10.6 0.001 0.001 66.869 67.123
multiply_cannon_multrec 60168 15.6 33.080 34.881 41.752 43.868
qs_ot_get_derivative 117 11.6 0.001 0.001 42.007 42.239
rebuild_ks_matrix 128 8.3 0.001 0.001 33.850 34.118
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.849 34.117
mp_waitall_1 291448 16.2 30.016 32.765 30.016 32.765
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.459 30.709
qs_ot_get_p 128 10.4 0.001 0.001 29.269 29.547
multiply_cannon_sync_h2d 60168 15.6 27.195 28.823 27.195 28.823
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.300 25.079
apply_single 128 13.6 0.001 0.001 24.300 25.079
ot_diis_step 117 11.6 0.008 0.008 24.506 24.507
init_scf_loop 11 6.9 0.000 0.000 22.502 22.503
qs_ot_p2m_diag 83 11.4 0.077 0.091 22.317 22.385
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.516 19.671
cp_dbcsr_syevd 83 12.4 0.004 0.005 19.615 19.617
multiply_cannon_metrocomm3 60168 15.6 0.116 0.124 15.869 18.355
prepare_preconditioner 11 7.9 0.000 0.000 17.836 17.867
make_preconditioner 11 8.9 0.000 0.000 17.836 17.867
make_full_inverse_cholesky 11 9.9 0.000 0.000 17.066 17.270
cp_fm_diag_elpa 83 13.4 0.000 0.001 16.402 16.410
cp_fm_redistribute_end 83 14.4 12.911 16.294 12.925 16.300
cp_fm_diag_elpa_base 83 14.4 3.319 16.002 3.357 16.128
sum_up_and_integrate 128 10.3 0.089 0.107 14.619 14.636
integrate_v_rspace 128 11.3 0.003 0.004 14.530 14.549
make_m2s 5014 13.6 0.104 0.110 14.170 14.533
make_images 5014 14.6 0.403 0.426 13.987 14.359
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.332 13.438
calculate_rho_elec 128 8.7 0.045 0.063 13.332 13.437
init_scf_run 11 5.9 0.000 0.001 12.977 12.978
scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.977 12.977
cp_fm_cholesky_invert 11 10.9 10.298 10.309 10.298 10.309
mp_sum_l 7870 13.0 8.745 10.015 8.745 10.015
wfi_extrapolate 11 7.9 0.001 0.001 9.376 9.376
dbcsr_mm_accdrv_process 124484 16.2 3.316 3.519 8.240 8.802
calculate_dm_sparse 128 9.5 0.001 0.001 8.611 8.719
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.220 8.397
qs_ot_get_orbitals 117 10.6 0.001 0.001 7.954 8.040
multiply_cannon_metrocomm1 60168 15.6 0.086 0.089 6.324 7.835
pw_transfer 1547 11.6 0.075 0.107 7.224 7.566
make_images_data 5014 15.6 0.068 0.073 6.759 7.563
density_rs2pw 128 9.7 0.006 0.007 7.153 7.551
grid_integrate_task_list 128 12.3 7.080 7.493 7.080 7.493
fft_wrap_pw1pw2 1291 12.7 0.010 0.014 7.020 7.335
rs_pw_transfer 1046 11.9 0.016 0.018 6.584 7.085
hybrid_alltoall_any 5200 16.5 0.293 2.274 5.907 6.968
cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.884 6.891
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.992 6.113
fft3d_ps 1291 14.7 2.096 2.573 5.819 6.070
fft_wrap_pw1pw2_140 523 13.2 0.439 0.508 5.611 5.816
mp_alltoall_d11v 2415 14.1 4.249 5.613 4.249 5.613
cp_fm_cholesky_decompose 22 10.9 5.342 5.358 5.342 5.358
potential_pw2rs 128 12.3 0.009 0.011 5.127 5.170
grid_collocate_task_list 128 9.7 4.726 5.122 4.726 5.122
mp_sum_d 4460 12.2 3.656 4.315 3.656 4.315
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=210.519000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.545455, yerr=6.638231
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796573E+12 0.0% 0.0% 100.0%
flops max/rank 2.166472E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499744 0.0% 0.0% 100.0%
number of processed stacks 5925696 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1131.6
marketing flops 143.508480E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 826.392576E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2385600
MPI messages size (bytes):
total size 4.069300E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.705776E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70188 2295595008
32768 < size <= 131072 716032 54973693952
131072 < size <= 4194304 1363760 1386318135296
4194304 < size <= 16777216 153648 1453842923456
16777216 < size 67056 1171888537600
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4089 57145.
MP_Allreduce 11262 946.
MP_Sync 168
MP_Alltoall 1955 4550726.
MP_ISendRecv 23876 47072.
MP_Wait 37656
MP_comm_split 82
MP_ISend 11660 212488.
MP_IRecv 11660 212488.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.029 0.058 194.367 194.372
qs_mol_dyn_low 1 2.0 0.003 0.004 193.892 193.915
qs_forces 11 3.9 0.003 0.003 193.794 193.796
qs_energies 11 4.9 0.002 0.005 186.981 186.995
scf_env_do_scf 11 5.9 0.001 0.005 170.301 170.311
scf_env_do_scf_inner_loop 116 6.6 0.009 0.052 136.136 136.139
velocity_verlet 10 3.0 0.001 0.001 121.014 121.019
dbcsr_multiply_generic 2485 12.5 0.186 0.192 97.626 98.687
qs_scf_new_mos 116 7.6 0.001 0.001 96.714 97.191
qs_scf_loop_do_ot 116 8.6 0.005 0.035 96.713 97.190
ot_scf_mini 116 9.6 0.007 0.030 91.922 92.487
multiply_cannon 2485 13.5 0.478 0.522 77.090 81.546
multiply_cannon_loop 2485 14.5 1.243 1.284 73.709 76.058
ot_mini 116 10.6 0.001 0.001 50.037 50.540
mp_waitall_1 224796 16.4 25.596 38.759 25.596 38.759
multiply_cannon_multrec 29820 15.5 21.988 26.204 31.560 36.344
init_scf_loop 11 6.9 0.001 0.005 34.070 34.072
rebuild_ks_matrix 127 8.3 0.001 0.001 33.245 33.797
qs_ks_build_kohn_sham_matrix 127 9.3 0.021 0.042 33.244 33.796
qs_ks_update_qs_env 127 7.6 0.001 0.001 29.926 30.425
prepare_preconditioner 11 7.9 0.000 0.000 29.462 29.554
make_preconditioner 11 8.9 0.000 0.003 29.462 29.554
qs_ot_get_derivative 116 11.6 0.001 0.002 28.310 28.871
make_full_inverse_cholesky 11 9.9 0.000 0.001 28.152 28.687
multiply_cannon_metrocomm3 29820 15.5 0.092 0.097 15.435 28.178
qs_ot_get_p 127 10.4 0.001 0.002 23.780 24.457
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.820 22.890
apply_single 127 13.6 0.001 0.001 21.820 22.890
multiply_cannon_sync_h2d 29820 15.5 19.337 22.030 19.337 22.030
ot_diis_step 116 11.6 0.014 0.015 21.551 21.553
qs_ot_p2m_diag 82 11.4 0.185 0.213 18.642 18.676
cp_dbcsr_syevd 82 12.4 0.005 0.005 17.453 17.454
cp_fm_cholesky_invert 11 10.9 17.210 17.224 17.210 17.224
make_m2s 4970 13.5 0.089 0.092 14.672 16.224
make_images 4970 14.5 1.137 1.324 14.463 16.014
sum_up_and_integrate 127 10.3 0.116 0.133 14.798 14.829
integrate_v_rspace 127 11.3 0.003 0.003 14.682 14.720
cp_fm_diag_elpa 82 13.4 0.000 0.001 14.202 14.211
cp_fm_redistribute_end 82 14.4 8.255 14.122 8.267 14.123
cp_fm_diag_elpa_base 82 14.4 5.610 13.657 5.835 14.015
qs_rho_update_rho_low 127 7.7 0.001 0.001 13.464 13.498
calculate_rho_elec 127 8.7 0.087 0.104 13.463 13.498
init_scf_run 11 5.9 0.000 0.001 11.738 11.740
scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.738 11.740
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.060 11.491
make_images_data 4970 15.5 0.064 0.072 8.919 10.755
multiply_cannon_metrocomm4 27335 15.5 0.096 0.111 3.673 10.532
mp_irecv_dv 68888 16.3 3.482 10.144 3.482 10.144
hybrid_alltoall_any 5155 16.4 0.341 1.498 7.574 10.050
dbcsr_mm_accdrv_process 61726 16.2 4.460 5.234 9.029 9.645
wfi_extrapolate 11 7.9 0.001 0.001 8.557 8.557
pw_transfer 1535 11.6 0.084 0.102 8.075 8.148
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.852 7.916
density_rs2pw 127 9.7 0.006 0.006 7.219 7.572
grid_integrate_task_list 127 12.3 7.110 7.568 7.110 7.568
cp_fm_cholesky_decompose 22 10.9 7.301 7.384 7.301 7.384
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.460 7.136
fft_wrap_pw1pw2_140 519 13.2 0.463 0.508 6.724 6.784
rs_pw_transfer 1038 11.9 0.014 0.016 6.363 6.721
calculate_dm_sparse 127 9.5 0.001 0.001 6.447 6.599
fft3d_ps 1281 14.7 2.756 2.907 6.242 6.280
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.226 6.236
mp_sum_l 7804 13.0 4.112 5.808 4.112 5.808
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.300 5.475
qs_ot_get_orbitals 116 10.6 0.001 0.001 5.314 5.375
grid_collocate_task_list 127 9.7 4.871 5.356 4.871 5.356
potential_pw2rs 127 12.3 0.015 0.017 5.283 5.321
mp_allgather_i34 2485 14.5 1.962 5.193 1.962 5.193
mp_alltoall_d11v 2401 14.1 4.392 5.169 4.392 5.169
dbcsr_complete_redistribute 393 12.7 0.771 0.884 3.328 4.214
mp_sum_d 4444 12.2 2.747 4.012 2.747 4.012
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=194.372000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.000000, yerr=1.279204
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796573E+12 0.0% 0.0% 100.0%
flops max/rank 2.906045E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499744 0.0% 0.0% 100.0%
number of processed stacks 3951168 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1697.1
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 936.992768E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1033760
MPI messages size (bytes):
total size 2.695213E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.607194E+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 279168 36591108096
131072 < size <= 4194304 654272 987691483136
4194304 < size <= 16777216 65184 925172769472
16777216 < size 28448 745747251200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4089 57139.
MP_Allreduce 11261 985.
MP_Sync 168
MP_Alltoall 1700 9383497.
MP_ISendRecv 15748 75008.
MP_Wait 29528
MP_comm_split 82
MP_ISend 11660 275234.
MP_IRecv 11660 275234.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.074 0.198 181.393 181.395
qs_mol_dyn_low 1 2.0 0.003 0.005 180.689 180.719
qs_forces 11 3.9 0.009 0.018 180.590 180.594
qs_energies 11 4.9 0.021 0.042 174.015 174.035
scf_env_do_scf 11 5.9 0.003 0.013 157.869 157.871
scf_env_do_scf_inner_loop 116 6.6 0.009 0.025 121.035 121.038
velocity_verlet 10 3.0 0.002 0.011 114.764 114.766
dbcsr_multiply_generic 2485 12.5 0.183 0.189 83.509 84.620
qs_scf_new_mos 116 7.6 0.001 0.001 84.084 84.490
qs_scf_loop_do_ot 116 8.6 0.002 0.007 84.083 84.489
ot_scf_mini 116 9.6 0.004 0.009 79.941 80.371
multiply_cannon 2485 13.5 0.493 0.536 62.126 66.302
multiply_cannon_loop 2485 14.5 0.851 0.880 59.041 62.105
ot_mini 116 10.6 0.001 0.001 44.507 44.950
init_scf_loop 11 6.9 0.015 0.115 36.728 36.728
mp_waitall_1 176908 16.5 27.070 36.105 27.070 36.105
prepare_preconditioner 11 7.9 0.000 0.000 32.469 32.524
make_preconditioner 11 8.9 0.000 0.002 32.469 32.524
make_full_inverse_cholesky 11 9.9 0.000 0.000 30.061 31.490
rebuild_ks_matrix 127 8.3 0.001 0.001 30.299 30.821
qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 30.299 30.820
qs_ks_update_qs_env 127 7.6 0.001 0.001 27.349 27.830
multiply_cannon_metrocomm3 19880 15.5 0.060 0.064 16.140 25.271
multiply_cannon_multrec 19880 15.5 13.185 16.670 21.912 25.202
qs_ot_get_derivative 116 11.6 0.001 0.002 24.606 25.038
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 20.805 22.243
apply_single 127 13.6 0.001 0.001 20.805 22.243
qs_ot_get_p 127 10.4 0.001 0.001 20.827 21.313
ot_diis_step 116 11.6 0.018 0.018 19.787 19.788
qs_ot_p2m_diag 82 11.4 0.262 0.269 16.290 16.303
make_m2s 4970 13.5 0.081 0.086 15.300 16.092
make_images 4970 14.5 1.163 1.265 15.067 15.861
multiply_cannon_sync_h2d 19880 15.5 14.010 15.705 14.010 15.705
cp_fm_cholesky_invert 11 10.9 15.394 15.404 15.394 15.404
cp_dbcsr_syevd 82 12.4 0.005 0.005 15.214 15.216
sum_up_and_integrate 127 10.3 0.132 0.145 14.437 14.461
integrate_v_rspace 127 11.3 0.003 0.004 14.305 14.331
qs_rho_update_rho_low 127 7.7 0.001 0.001 13.311 13.348
calculate_rho_elec 127 8.7 0.130 0.145 13.310 13.347
cp_fm_diag_elpa 82 13.4 0.000 0.001 11.938 11.942
cp_fm_redistribute_end 82 14.4 4.494 11.857 4.511 11.860
cp_fm_diag_elpa_base 82 14.4 6.926 11.256 7.326 11.734
init_scf_run 11 5.9 0.000 0.001 11.009 11.010
scf_env_initial_rho_setup 11 6.9 0.004 0.027 11.009 11.010
make_images_data 4970 15.5 0.060 0.067 9.483 10.735
hybrid_alltoall_any 5155 16.4 0.428 1.969 8.215 9.727
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.191 9.501
multiply_cannon_metrocomm4 17395 15.5 0.059 0.068 3.501 9.375
dbcsr_mm_accdrv_process 41158 16.2 4.508 6.068 8.200 9.314
mp_irecv_dv 49801 16.2 3.382 9.129 3.382 9.129
pw_transfer 1535 11.6 0.084 0.105 7.974 8.085
cp_fm_cholesky_decompose 22 10.9 7.866 7.893 7.866 7.893
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.753 7.871
grid_integrate_task_list 127 12.3 7.231 7.742 7.231 7.742
wfi_extrapolate 11 7.9 0.001 0.001 7.531 7.531
cp_fm_upper_to_full 104 14.5 5.720 7.403 5.720 7.403
density_rs2pw 127 9.7 0.005 0.006 6.803 7.262
fft_wrap_pw1pw2_140 519 13.2 0.472 0.526 6.720 6.849
dbcsr_complete_redistribute 393 12.7 1.183 1.213 4.848 6.677
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.090 6.544
mp_sum_l 7804 13.0 4.346 6.322 4.346 6.322
fft3d_ps 1281 14.7 2.676 2.870 6.037 6.094
rs_pw_transfer 1038 11.9 0.013 0.014 5.556 6.007
calculate_dm_sparse 127 9.5 0.001 0.001 5.746 5.847
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.580 5.584
copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.567 5.394
grid_collocate_task_list 127 9.7 5.030 5.378 5.030 5.378
mp_alltoall_d11v 2401 14.1 4.415 5.292 4.415 5.292
potential_pw2rs 127 12.3 0.020 0.022 4.826 4.851
mp_allgather_i34 2485 14.5 1.619 4.819 1.619 4.819
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.588 4.744
qs_ot_get_orbitals 116 10.6 0.001 0.001 4.118 4.156
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.388 4.130
mp_alltoall_i22 712 14.1 2.109 4.015 2.109 4.015
qs_energies_init_hamiltonians 11 5.9 0.002 0.011 3.781 3.789
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=181.395000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=886.181818, yerr=11.271994
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.233020E+12 0.0% 0.0% 100.0%
flops max/rank 4.387242E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383904 0.0% 0.0% 100.0%
number of processed stacks 6026880 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1129.3
marketing flops 145.651870E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 1.133408E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1153224
MPI messages size (bytes):
total size 2.039489E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.768511E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 322096 36390305792
131072 < size <= 4194304 721976 792118951936
4194304 < size <= 16777216 70800 669922227920
16777216 < size 30960 541065216000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4123 56680.
MP_Allreduce 11346 1064.
MP_Sync 172
MP_Alltoall 1724 12509605.
MP_ISendRecv 11868 75008.
MP_Wait 28546
MP_comm_split 84
MP_ISend 15064 244788.
MP_IRecv 15064 244788.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.038 0.189 193.933 193.934
qs_mol_dyn_low 1 2.0 0.003 0.003 193.282 193.296
qs_forces 11 3.9 0.005 0.008 193.163 193.170
qs_energies 11 4.9 0.002 0.006 186.084 186.096
scf_env_do_scf 11 5.9 0.001 0.002 168.974 168.984
velocity_verlet 10 3.0 0.001 0.001 128.230 128.233
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 120.992 120.995
qs_scf_new_mos 118 7.6 0.001 0.001 84.475 84.757
qs_scf_loop_do_ot 118 8.6 0.001 0.002 84.474 84.756
dbcsr_multiply_generic 2529 12.6 0.195 0.218 81.585 82.232
ot_scf_mini 118 9.6 0.003 0.004 79.761 80.027
multiply_cannon 2529 13.6 0.563 0.597 55.791 58.786
multiply_cannon_loop 2529 14.6 1.201 1.226 51.427 52.849
init_scf_loop 11 6.9 0.007 0.054 47.855 47.860
ot_mini 118 10.6 0.001 0.001 43.702 43.972
prepare_preconditioner 11 7.9 0.000 0.000 43.602 43.632
make_preconditioner 11 8.9 0.002 0.020 43.602 43.632
make_full_inverse_cholesky 11 9.9 0.000 0.001 37.161 42.277
multiply_cannon_multrec 30348 15.6 14.294 19.621 26.314 31.035
rebuild_ks_matrix 129 8.3 0.001 0.001 29.653 29.882
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 29.652 29.881
mp_waitall_1 155106 16.5 18.592 29.664 18.592 29.664
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.864 27.072
qs_ot_get_derivative 118 11.6 0.001 0.002 23.698 23.977
make_m2s 5058 13.6 0.096 0.099 21.209 22.852
make_images 5058 14.6 1.950 2.278 20.898 22.544
qs_ot_get_p 129 10.4 0.001 0.001 21.988 22.266
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.459 19.923
apply_single 129 13.6 0.001 0.001 19.458 19.923
ot_diis_step 118 11.6 0.018 0.018 19.862 19.864
qs_ot_p2m_diag 84 11.4 0.347 0.394 17.533 17.585
cp_fm_upper_to_full 106 14.7 11.378 16.854 11.378 16.854
cp_fm_cholesky_invert 11 10.9 16.842 16.852 16.842 16.852
cp_dbcsr_syevd 84 12.4 0.005 0.005 16.215 16.216
multiply_cannon_metrocomm3 30348 15.6 0.048 0.050 6.339 15.711
sum_up_and_integrate 129 10.3 0.142 0.153 14.395 14.418
integrate_v_rspace 129 11.3 0.003 0.004 14.253 14.281
make_images_data 5058 15.6 0.064 0.067 11.696 13.997
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.536 13.576
calculate_rho_elec 129 8.7 0.176 0.192 13.535 13.575
hybrid_alltoall_any 5245 16.5 0.529 2.225 10.230 13.082
dbcsr_complete_redistribute 397 12.7 1.509 1.630 9.217 13.059
cp_fm_diag_elpa 84 13.4 0.000 0.001 12.994 12.997
cp_fm_redistribute_end 84 14.4 2.208 12.900 2.224 12.905
multiply_cannon_sync_h2d 30348 15.6 11.931 12.858 11.931 12.858
cp_fm_diag_elpa_base 84 14.4 10.039 12.278 10.640 12.777
dbcsr_mm_accdrv_process 62780 16.2 7.470 8.544 11.594 12.081
copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.760 11.621
init_scf_run 11 5.9 0.000 0.001 10.908 10.909
scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.908 10.909
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.415 10.181
qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.978 10.179
mp_alltoall_i22 720 14.1 5.728 9.523 5.728 9.523
pw_transfer 1559 11.6 0.086 0.103 8.172 8.247
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.945 8.023
grid_integrate_task_list 129 12.3 7.611 7.950 7.611 7.950
cp_fm_cholesky_decompose 22 10.9 7.816 7.930 7.816 7.930
wfi_extrapolate 11 7.9 0.001 0.001 7.701 7.701
multiply_cannon_metrocomm4 25290 15.6 0.075 0.085 2.778 7.163
density_rs2pw 129 9.7 0.005 0.006 6.544 7.079
fft_wrap_pw1pw2_140 527 13.2 0.484 0.490 6.966 7.065
mp_irecv_dv 76751 16.2 2.633 6.889 2.633 6.889
calculate_dm_sparse 129 9.5 0.001 0.001 6.393 6.484
fft3d_ps 1301 14.7 2.816 2.872 6.164 6.230
mp_alltoall_d11v 2429 14.1 5.095 5.730 5.095 5.730
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.554 5.601
grid_collocate_task_list 129 9.7 5.251 5.557 5.251 5.557
rs_pw_transfer 1054 12.0 0.013 0.015 4.875 5.378
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.510 4.586
potential_pw2rs 129 12.3 0.022 0.023 4.503 4.539
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.413 4.460
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.421 4.425
qs_ot_get_orbitals 118 10.6 0.001 0.001 4.248 4.298
mp_allgather_i34 2529 14.6 2.451 4.157 2.451 4.157
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=193.934000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1074.636364, yerr=15.967426
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.232994E+12 0.0% 0.0% 100.0%
flops max/rank 5.910120E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806382528 0.0% 0.0% 100.0%
number of processed stacks 1976928 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.9
marketing flops 145.650931E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 1.510240E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 242784
MPI messages size (bytes):
total size 1.341806E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.526746E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 115008 60297314304
4194304 < size <= 16777216 105840 554906419200
16777216 < size 20352 726592214928
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 9010 51.
MP_Alltoall 9724 794507.
MP_ISend 40420 2100460.
MP_IRecv 40420 2099564.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 57630.
MP_Allreduce 11104 1171.
MP_Sync 88
MP_Alltoall 1724 18848066.
MP_ISendRecv 7740 122880.
MP_Wait 20114
MP_ISend 10760 423501.
MP_IRecv 10760 423501.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.020 0.036 180.916 180.917
qs_mol_dyn_low 1 2.0 0.003 0.004 180.505 180.519
qs_forces 11 3.9 0.003 0.006 180.390 180.394
qs_energies 11 4.9 0.001 0.002 173.036 173.046
scf_env_do_scf 11 5.9 0.001 0.001 155.586 155.598
velocity_verlet 10 3.0 0.001 0.001 118.133 118.139
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.514 117.515
qs_scf_new_mos 118 7.6 0.001 0.001 80.769 80.844
qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.769 80.843
ot_scf_mini 118 9.6 0.004 0.004 76.227 76.287
dbcsr_multiply_generic 2529 12.6 0.185 0.189 75.877 76.208
multiply_cannon 2529 13.6 0.588 0.622 55.334 60.129
multiply_cannon_loop 2529 14.6 0.454 0.466 50.373 51.003
ot_mini 118 10.6 0.001 0.001 40.859 40.918
init_scf_loop 11 6.9 0.000 0.000 37.914 37.915
mp_waitall_1 130746 16.6 27.234 34.435 27.234 34.435
prepare_preconditioner 11 7.9 0.000 0.000 33.957 33.993
make_preconditioner 11 8.9 0.000 0.000 33.957 33.993
make_full_inverse_cholesky 11 9.9 0.000 0.000 31.623 31.919
rebuild_ks_matrix 129 8.3 0.001 0.001 29.236 29.311
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.236 29.311
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.711 26.780
qs_ot_get_p 129 10.4 0.001 0.001 22.235 22.348
multiply_cannon_multrec 10116 15.6 10.479 14.942 17.788 20.771
qs_ot_get_derivative 118 11.6 0.002 0.002 20.654 20.714
ot_diis_step 118 11.6 0.020 0.020 20.123 20.124
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.695 19.901
apply_single 129 13.6 0.001 0.001 19.695 19.901
multiply_cannon_metrocomm3 10116 15.6 0.023 0.025 12.810 19.621
cp_fm_cholesky_invert 11 10.9 19.599 19.606 19.599 19.606
make_m2s 5058 13.6 0.067 0.071 16.640 18.979
make_images 5058 14.6 2.298 2.684 16.331 18.671
qs_ot_p2m_diag 84 11.4 0.502 0.507 18.121 18.143
cp_dbcsr_syevd 84 12.4 0.005 0.006 16.884 16.886
sum_up_and_integrate 129 10.3 0.184 0.193 14.617 14.662
integrate_v_rspace 129 11.3 0.004 0.004 14.433 14.487
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.701 13.741
calculate_rho_elec 129 8.7 0.260 0.271 13.700 13.740
cp_fm_diag_elpa 84 13.4 0.000 0.000 13.516 13.517
cp_fm_diag_elpa_base 84 14.4 13.249 13.340 13.512 13.512
make_images_data 5058 15.6 0.054 0.061 10.110 12.497
multiply_cannon_sync_h2d 10116 15.6 11.645 12.047 11.645 12.047
hybrid_alltoall_any 5245 16.5 0.851 3.849 9.742 12.030
init_scf_run 11 5.9 0.000 0.001 10.605 10.605
scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.605 10.605
cp_fm_cholesky_decompose 22 10.9 8.508 8.582 8.508 8.582
qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.436 8.484
pw_transfer 1559 11.6 0.084 0.092 8.214 8.236
grid_integrate_task_list 129 12.3 7.809 8.218 7.809 8.218
fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.992 8.015
mp_allgather_i34 2529 14.6 3.135 7.763 3.135 7.763
dbcsr_mm_accdrv_process 20934 16.1 2.602 3.306 6.939 7.604
wfi_extrapolate 11 7.9 0.001 0.001 7.529 7.530
multiply_cannon_metrocomm1 10116 15.6 0.029 0.030 4.508 7.457
fft_wrap_pw1pw2_140 527 13.2 0.504 0.528 6.933 6.968
density_rs2pw 129 9.7 0.005 0.006 6.382 6.601
calculate_dm_sparse 129 9.5 0.001 0.001 6.215 6.305
fft3d_ps 1301 14.7 2.747 2.819 6.141 6.184
dbcsr_complete_redistribute 397 12.7 2.159 2.282 5.728 6.143
mp_alltoall_d11v 2429 14.1 5.317 6.072 5.317 6.072
grid_collocate_task_list 129 9.7 5.526 5.729 5.526 5.729
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.354 5.367
qs_energies_init_hamiltonians 11 5.9 0.003 0.008 5.245 5.247
rs_pw_transfer 1054 12.0 0.012 0.013 4.540 4.774
potential_pw2rs 129 12.3 0.026 0.027 4.460 4.492
multiply_cannon_metrocomm4 7587 15.6 0.023 0.025 1.857 4.462
mp_irecv_dv 29102 15.9 1.823 4.388 1.823 4.388
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.151 4.194
copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.787 4.145
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.907 3.974
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.557 3.852
copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.691 3.750
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.616 3.635
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=180.917000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1408.272727, yerr=48.215597
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796564E+12 0.0% 0.0% 100.0%
flops max/rank 11.606412E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499488 0.0% 0.0% 100.0%
number of processed stacks 1947808 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.6
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 2.918081E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 99400
MPI messages size (bytes):
total size 1.127422E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.342272E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 44768 34745614336
4194304 < size <= 16777216 43984 376564613120
16777216 < size 10032 716108490000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3981 59443.
MP_Allreduce 10950 1516.
MP_Sync 86
MP_Alltoall 1700 36954339.
MP_ISendRecv 3556 218624.
MP_Wait 11506
MP_ISend 6360 1080477.
MP_IRecv 6360 1080477.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.030 0.084 302.634 302.635
qs_mol_dyn_low 1 2.0 0.003 0.004 301.908 301.928
qs_forces 11 3.9 0.003 0.003 301.799 301.802
qs_energies 11 4.9 0.012 0.023 293.132 293.146
scf_env_do_scf 11 5.9 0.001 0.001 270.404 270.418
velocity_verlet 10 3.0 0.001 0.001 218.004 218.014
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 140.997 140.999
init_scf_loop 11 6.9 0.000 0.000 129.127 129.129
prepare_preconditioner 11 7.9 0.000 0.000 124.248 124.281
make_preconditioner 11 8.9 0.000 0.000 124.248 124.281
make_full_inverse_cholesky 11 9.9 0.000 0.000 100.149 121.324
qs_scf_new_mos 116 7.6 0.001 0.001 98.040 98.268
qs_scf_loop_do_ot 116 8.6 0.001 0.001 98.039 98.267
ot_scf_mini 116 9.6 0.004 0.004 93.158 93.279
dbcsr_multiply_generic 2485 12.5 0.212 0.220 86.384 87.178
cp_fm_upper_to_full 104 14.8 53.135 76.122 53.135 76.122
multiply_cannon 2485 13.5 0.711 0.749 60.556 61.075
multiply_cannon_loop 2485 14.5 0.467 0.482 56.486 58.416
ot_mini 116 10.6 0.001 0.001 46.599 46.760
dbcsr_complete_redistribute 393 12.7 3.987 4.033 30.171 42.851
copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.534 39.243
cp_fm_cholesky_invert 11 10.9 36.807 36.816 36.807 36.816
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.053 36.711
mp_waitall_1 104546 16.7 31.074 35.408 31.074 35.408
mp_alltoall_i22 712 14.1 21.816 34.729 21.816 34.729
rebuild_ks_matrix 127 8.3 0.001 0.001 34.183 34.333
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 34.183 34.332
qs_ks_update_qs_env 127 7.6 0.001 0.001 31.860 31.995
qs_ot_get_p 127 10.4 0.001 0.001 30.555 30.708
qs_ot_p2m_diag 82 11.4 0.868 0.878 26.107 26.145
qs_ot_get_derivative 116 11.6 0.002 0.002 25.642 25.772
cp_dbcsr_syevd 82 12.4 0.005 0.006 24.279 24.282
multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 20.440 22.311
make_m2s 4970 13.5 0.075 0.077 20.781 22.146
make_images 4970 14.5 3.715 3.830 20.304 21.671
ot_diis_step 116 11.6 0.022 0.022 20.901 20.902
cp_fm_diag_elpa 82 13.4 0.000 0.000 20.789 20.790
cp_fm_diag_elpa_base 82 14.4 16.430 18.060 20.783 20.784
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 20.073 20.458
apply_single 127 13.6 0.001 0.001 20.072 20.458
multiply_cannon_multrec 9940 15.5 10.390 12.089 17.883 18.020
sum_up_and_integrate 127 10.3 0.319 0.321 16.063 16.147
integrate_v_rspace 127 11.3 0.004 0.004 15.743 15.828
qs_rho_update_rho_low 127 7.7 0.001 0.001 15.569 15.624
calculate_rho_elec 127 8.7 0.479 0.480 15.569 15.624
multiply_cannon_sync_h2d 9940 15.5 15.548 15.564 15.548 15.564
hybrid_alltoall_any 5155 16.4 1.290 3.022 11.377 13.688
make_images_data 4970 15.5 0.059 0.063 11.331 13.570
init_scf_run 11 5.9 0.000 0.001 12.566 12.567
scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.566 12.566
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.029 10.131
cp_fm_cholesky_decompose 22 10.9 9.914 9.960 9.914 9.960
wfi_extrapolate 11 7.9 0.001 0.001 9.253 9.253
dbcsr_mm_accdrv_process 20590 16.0 3.775 5.679 7.259 9.077
pw_transfer 1535 11.6 0.089 0.089 8.945 8.959
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.714 8.727
grid_integrate_task_list 127 12.3 8.487 8.654 8.487 8.654
qs_energies_init_hamiltonians 11 5.9 0.012 0.043 7.982 7.983
mp_alltoall_d11v 2401 14.1 7.529 7.635 7.529 7.635
fft_wrap_pw1pw2_140 519 13.2 0.535 0.536 7.592 7.610
calculate_dm_sparse 127 9.5 0.001 0.001 7.008 7.130
fft3d_ps 1281 14.7 2.741 2.746 6.774 6.782
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.569 6.656
density_rs2pw 127 9.7 0.005 0.005 6.550 6.576
copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.406 6.481
grid_collocate_task_list 127 9.7 6.291 6.322 6.291 6.322
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=302.635000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2588.090909, yerr=167.646519
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 1.261445E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 458208
MPI messages size (bytes):
total size 3.456111E+12
min size 0.000000E+00
max size 18.735064E+06
average size 7.542668E+06
MPI breakdown and total messages size (bytes):
size <= 128 112896 0
128 < size <= 8192 0 0
8192 < size <= 32768 224 5687808
32768 < size <= 131072 10528 813356544
131072 < size <= 4194304 36422 76284728544
4194304 < size <= 16777216 294266 3312457683808
16777216 < size 3872 66548597808
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 255669.
MP_Allreduce 3059 6274.
MP_Sync 4
MP_Alltoall 54
MP_ISendRecv 570 19200.
MP_Wait 1302
MP_ISend 642 197829.
MP_IRecv 642 197607.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.046 85.219 85.220
qs_energies 1 2.0 0.000 0.000 84.778 84.784
ls_scf 1 3.0 0.000 0.000 83.859 83.866
dbcsr_multiply_generic 111 6.7 0.015 0.015 72.703 72.861
multiply_cannon 111 7.7 0.018 0.021 55.792 57.024
multiply_cannon_loop 111 8.7 0.212 0.228 52.348 53.803
ls_scf_main 1 4.0 0.000 0.000 52.518 52.523
density_matrix_trs4 2 5.0 0.002 0.003 47.079 47.174
ls_scf_init_scf 1 4.0 0.000 0.000 28.328 28.333
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.207 27.267
mp_waitall_1 11316 10.9 22.404 25.352 22.404 25.352
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.042 25.056
multiply_cannon_multrec 2664 9.7 8.196 8.953 15.504 17.224
multiply_cannon_sync_h2d 2664 9.7 13.871 15.792 13.871 15.792
make_m2s 222 7.7 0.008 0.011 13.326 13.808
make_images 222 8.7 0.099 0.109 13.304 13.789
multiply_cannon_metrocomm1 2664 9.7 0.010 0.010 9.323 13.231
make_images_data 222 9.7 0.004 0.005 7.945 8.597
hybrid_alltoall_any 227 10.6 0.215 1.837 6.800 8.115
dbcsr_mm_accdrv_process 4760 10.4 0.510 0.633 6.924 7.916
multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.452 7.830
dbcsr_mm_accdrv_process_sort 4760 11.4 6.215 7.106 6.215 7.106
calculate_norms 4752 9.8 5.563 6.284 5.563 6.284
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.938 5.113
mp_sum_l 807 5.4 3.053 4.617 3.053 4.617
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.268 3.527
arnoldi_extremal 4 6.8 0.000 0.000 3.348 3.375
arnoldi_normal_ev 4 7.8 0.001 0.004 3.348 3.375
make_images_sizes 222 9.7 0.000 0.000 0.786 3.372
mp_alltoall_i44 222 10.7 0.786 3.372 0.786 3.372
multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.039 3.342
mp_irecv_dv 6231 10.9 2.022 3.310 2.022 3.310
build_subspace 16 8.4 0.009 0.012 3.249 3.252
ls_scf_post 1 4.0 0.000 0.000 3.013 3.020
ls_scf_store_result 1 5.0 0.000 0.000 2.836 2.875
dbcsr_special_finalize 555 9.7 0.005 0.006 2.243 2.726
dbcsr_merge_single_wm 555 10.7 0.458 0.573 2.235 2.718
make_images_pack 222 9.7 2.206 2.625 2.208 2.627
dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.364 2.616
dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.456 2.064 2.458
dbcsr_sort_data 658 11.4 2.037 2.427 2.037 2.427
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.250 2.335
buffer_matrices_ensure_size 222 8.7 1.748 2.074 1.748 2.074
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.799 1.805
rebuild_ks_matrix 3 7.3 0.000 0.000 1.790 1.795
qs_ks_build_kohn_sham_matrix 3 8.3 0.008 0.016 1.790 1.795
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.220000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1133.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 2.104541E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 106560
MPI messages size (bytes):
total size 2.699093E+12
min size 0.000000E+00
max size 72.286792E+06
average size 25.329324E+06
MPI breakdown and total messages size (bytes):
size <= 128 23040 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 3264 325830144
131072 < size <= 4194304 5280 3328561104
4194304 < size <= 16777216 12709 156766962056
16777216 < size 62267 2538670978840
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266696.
MP_Allreduce 3058 10339.
MP_Sync 4
MP_Alltoall 47 15335933.
MP_ISendRecv 282 57600.
MP_Wait 828
MP_ISend 462 414589.
MP_IRecv 462 413870.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.054 0.167 90.984 90.985
qs_energies 1 2.0 0.000 0.000 90.175 90.199
ls_scf 1 3.0 0.000 0.001 88.849 88.876
dbcsr_multiply_generic 111 6.7 0.015 0.016 74.807 75.139
multiply_cannon 111 7.7 0.029 0.044 52.967 56.677
ls_scf_main 1 4.0 0.000 0.001 54.538 54.547
multiply_cannon_loop 111 8.7 0.116 0.123 49.738 52.908
density_matrix_trs4 2 5.0 0.002 0.003 48.896 49.098
ls_scf_init_scf 1 4.0 0.000 0.001 30.776 30.777
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.517 29.633
mp_waitall_1 9246 10.9 20.795 29.295 20.795 29.295
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.066 27.078
multiply_cannon_multrec 1332 9.7 13.131 16.767 22.326 27.074
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.567 20.420
make_m2s 222 7.7 0.006 0.008 15.127 15.741
make_images 222 8.7 1.566 1.957 15.097 15.712
dbcsr_mm_accdrv_process 4041 10.4 0.284 0.452 8.796 10.385
dbcsr_mm_accdrv_process_sort 4041 11.4 8.390 9.933 8.390 9.933
make_images_data 222 9.7 0.004 0.004 8.596 9.432
hybrid_alltoall_any 227 10.6 0.521 2.480 8.055 8.929
mp_sum_l 807 5.4 5.426 8.188 5.426 8.188
multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.246 7.869
mp_irecv_dv 3311 11.0 3.226 7.804 3.226 7.804
calculate_norms 2376 9.8 6.003 6.823 6.003 6.823
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.210 6.583
multiply_cannon_sync_h2d 1332 9.7 4.773 6.049 4.773 6.049
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.046 5.266
arnoldi_extremal 4 6.8 0.000 0.000 4.692 4.713
arnoldi_normal_ev 4 7.8 0.001 0.005 4.692 4.713
build_subspace 16 8.4 0.014 0.021 4.437 4.440
ls_scf_post 1 4.0 0.004 0.030 3.535 3.562
dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.169 3.399
ls_scf_store_result 1 5.0 0.000 0.000 3.236 3.355
dbcsr_matrix_vector_mult_local 304 10.0 2.738 3.215 2.740 3.216
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.252 2.784
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.516 2.643
make_images_pack 222 9.7 2.019 2.418 2.021 2.420
mp_allgather_i34 111 8.7 0.929 2.209 0.929 2.209
dbcsr_sort_data 436 11.2 1.828 2.068 1.828 2.068
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.907 1.909
rebuild_ks_matrix 3 7.3 0.000 0.000 1.894 1.896
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.894 1.896
dbcsr_data_new 4174 10.1 1.611 1.837 1.611 1.837
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.985000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1718.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 2.730815E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 46176
MPI messages size (bytes):
total size 1.924064E+12
min size 0.000000E+00
max size 108.059888E+06
average size 41.668048E+06
MPI breakdown and total messages size (bytes):
size <= 128 9984 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 3328 1170063360
4194304 < size <= 16777216 1870 19378539600
16777216 < size 30994 1903514987232
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265470.
MP_Allreduce 3058 11181.
MP_Sync 4
MP_Alltoall 47 23526250.
MP_ISendRecv 186 57600.
MP_Wait 732
MP_ISend 462 560046.
MP_IRecv 462 560662.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.070 0.149 93.644 93.644
qs_energies 1 2.0 0.000 0.000 92.916 92.920
ls_scf 1 3.0 0.000 0.001 91.539 91.542
dbcsr_multiply_generic 111 6.7 0.016 0.024 75.922 76.146
ls_scf_main 1 4.0 0.001 0.017 57.097 57.112
multiply_cannon 111 7.7 0.044 0.119 52.308 56.047
multiply_cannon_loop 111 8.7 0.100 0.105 48.730 52.414
density_matrix_trs4 2 5.0 0.002 0.003 51.255 51.420
mp_waitall_1 7374 11.0 23.241 33.623 23.241 33.623
ls_scf_init_scf 1 4.0 0.000 0.002 30.879 30.891
ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.505 29.559
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.126 27.138
multiply_cannon_multrec 888 9.7 12.681 15.439 21.171 24.360
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.708 22.855
make_m2s 222 7.7 0.006 0.008 17.076 18.340
make_images 222 8.7 1.973 2.255 17.038 18.298
hybrid_alltoall_any 227 10.6 0.624 2.883 9.270 10.847
make_images_data 222 9.7 0.004 0.005 9.675 10.647
dbcsr_mm_accdrv_process 3754 10.4 0.234 0.412 8.028 9.206
dbcsr_mm_accdrv_process_sort 3754 11.4 7.658 8.794 7.658 8.794
mp_sum_l 807 5.4 4.978 8.307 4.978 8.307
multiply_cannon_sync_h2d 888 9.7 5.987 7.437 5.987 7.437
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.426 7.408
mp_irecv_dv 2335 11.1 2.411 7.367 2.411 7.367
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.831 6.493
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.471 6.312
arnoldi_extremal 4 6.8 0.000 0.000 5.277 5.296
arnoldi_normal_ev 4 7.8 0.001 0.005 5.276 5.296
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.870 5.074
build_subspace 16 8.4 0.014 0.021 4.950 4.958
calculate_norms 1584 9.8 4.317 4.742 4.317 4.742
dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.503 3.840
mp_allgather_i34 111 8.7 1.423 3.712 1.423 3.712
dbcsr_matrix_vector_mult_local 304 10.0 3.015 3.589 3.017 3.591
ls_scf_post 1 4.0 0.000 0.001 3.564 3.567
ls_scf_store_result 1 5.0 0.000 0.000 3.287 3.392
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.721 2.812
dbcsr_sort_data 325 11.1 1.925 2.148 1.925 2.148
make_images_pack 222 9.7 1.815 2.125 1.817 2.128
make_images_sizes 222 9.7 0.000 0.000 1.046 1.953
mp_alltoall_i44 222 10.7 1.046 1.952 1.046 1.952
dbcsr_data_release 9322 10.9 1.288 1.945 1.288 1.945
dbcsr_finalize 304 7.8 0.026 0.034 1.616 1.941
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.898 1.910
rebuild_ks_matrix 3 7.3 0.000 0.000 1.880 1.892
qs_ks_build_kohn_sham_matrix 3 8.3 0.011 0.023 1.880 1.892
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.644000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2196.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 3.337011E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 50616
MPI messages size (bytes):
total size 1.536549E+12
min size 0.000000E+00
max size 72.286792E+06
average size 30.356986E+06
MPI breakdown and total messages size (bytes):
size <= 128 10368 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 1056 104411904
131072 < size <= 4194304 3168 831638784
4194304 < size <= 16777216 3103 33613273640
16777216 < size 32921 1501999894888
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266696.
MP_Allreduce 3058 13371.
MP_Sync 4
MP_Alltoall 47 30278988.
MP_ISendRecv 138 86400.
MP_Wait 600
MP_ISend 378 823502.
MP_IRecv 378 823753.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.039 0.053 100.310 100.311
qs_energies 1 2.0 0.000 0.000 99.653 99.660
ls_scf 1 3.0 0.000 0.000 97.987 97.993
dbcsr_multiply_generic 111 6.7 0.016 0.018 81.184 81.548
ls_scf_main 1 4.0 0.000 0.000 61.060 61.061
multiply_cannon 111 7.7 0.050 0.113 52.492 56.718
density_matrix_trs4 2 5.0 0.002 0.003 54.813 54.926
multiply_cannon_loop 111 8.7 0.115 0.125 47.488 52.121
ls_scf_init_scf 1 4.0 0.000 0.000 33.467 33.469
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.238 32.306
mp_waitall_1 6438 11.0 24.495 30.212 24.495 30.212
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.685 29.700
multiply_cannon_multrec 1332 9.7 14.154 17.473 21.968 24.707
make_m2s 222 7.7 0.006 0.008 21.993 23.401
make_images 222 8.7 3.122 3.579 21.943 23.353
multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.795 18.707
make_images_data 222 9.7 0.004 0.004 12.560 14.247
hybrid_alltoall_any 227 10.6 0.794 3.784 12.036 13.927
mp_sum_l 807 5.4 5.142 9.479 5.142 9.479
dbcsr_mm_accdrv_process 3641 10.4 0.202 0.399 7.459 8.969
dbcsr_mm_accdrv_process_sort 3641 11.4 7.088 8.566 7.088 8.566
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.016 7.648
multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.088 6.168
multiply_cannon_sync_h2d 1332 9.7 5.543 6.142 5.543 6.142
mp_irecv_dv 3229 10.9 2.065 6.122 2.065 6.122
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.956 5.581
arnoldi_extremal 4 6.8 0.000 0.000 5.512 5.532
arnoldi_normal_ev 4 7.8 0.001 0.005 5.512 5.532
build_subspace 16 8.4 0.014 0.021 5.158 5.167
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.722 4.906
calculate_norms 2376 9.8 4.176 4.535 4.176 4.535
mp_allgather_i34 111 8.7 2.128 4.468 2.128 4.468
dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.677 3.962
dbcsr_matrix_vector_mult_local 304 10.0 3.185 3.682 3.187 3.684
ls_scf_post 1 4.0 0.000 0.000 3.460 3.467
dbcsr_sort_data 658 11.4 3.114 3.456 3.114 3.456
ls_scf_store_result 1 5.0 0.000 0.000 3.188 3.262
dbcsr_special_finalize 555 9.7 0.006 0.007 2.857 3.159
dbcsr_merge_single_wm 555 10.7 0.535 0.663 2.848 3.151
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.980 3.040
dbcsr_data_release 10477 10.7 1.589 2.458 1.589 2.458
dbcsr_finalize 304 7.8 0.049 0.061 1.803 2.022
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=100.311000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2689.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 4.630847E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 10656
MPI messages size (bytes):
total size 1.149035E+12
min size 0.000000E+00
max size 203.538048E+06
average size 107.829832E+06
MPI breakdown and total messages size (bytes):
size <= 128 2304 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 768 702038016
4194304 < size <= 16777216 0 0
16777216 < size 7584 1148332810224
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 2 12.
MP_Allreduce 705 128.
MP_Alltoall 310 12920694.
MP_ISend 1776 40180424.
MP_IRecv 1776 40465030.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265558.
MP_Allreduce 3049 15663.
MP_Sync 4
MP_Alltoall 47 46208988.
MP_ISendRecv 90 115200.
MP_Wait 573
MP_ISend 420 924980.
MP_IRecv 420 924528.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.059 0.093 99.934 99.934
qs_energies 1 2.0 0.000 0.000 99.066 99.069
ls_scf 1 3.0 0.000 0.000 97.151 97.157
dbcsr_multiply_generic 111 6.7 0.017 0.019 78.526 78.783
ls_scf_main 1 4.0 0.000 0.000 62.411 62.416
multiply_cannon 111 7.7 0.085 0.165 55.415 60.409
density_matrix_trs4 2 5.0 0.002 0.003 55.342 55.450
multiply_cannon_loop 111 8.7 0.069 0.076 50.969 53.396
mp_waitall_1 5481 11.0 26.937 32.217 26.937 32.217
ls_scf_init_scf 1 4.0 0.000 0.000 31.153 31.159
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.910 29.957
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.732 27.745
multiply_cannon_multrec 444 9.7 14.115 16.690 21.147 23.657
make_m2s 222 7.7 0.004 0.005 18.011 20.448
make_images 222 8.7 3.710 4.401 17.950 20.388
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.208 16.112
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.208 14.376
make_images_data 222 9.7 0.003 0.004 10.315 12.647
hybrid_alltoall_any 227 10.6 0.787 3.752 10.052 12.527
multiply_cannon_sync_h2d 444 9.7 6.535 7.947 6.535 7.947
dbcsr_mm_accdrv_process 3003 10.4 0.200 0.392 6.740 7.851
dbcsr_mm_accdrv_process_sort 3003 11.4 6.411 7.507 6.411 7.507
mp_allgather_i34 111 8.7 2.677 7.048 2.677 7.048
arnoldi_extremal 4 6.8 0.000 0.000 6.018 6.032
arnoldi_normal_ev 4 7.8 0.002 0.005 6.018 6.032
build_subspace 16 8.4 0.015 0.019 5.624 5.633
mp_sum_l 807 5.4 3.177 5.106 3.177 5.106
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.590 4.753
dbcsr_matrix_vector_mult 304 9.0 0.007 0.016 4.239 4.441
dbcsr_matrix_vector_mult_local 304 10.0 3.698 4.170 3.700 4.172
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.661 4.009
mp_irecv_dv 1241 11.2 1.642 3.981 1.642 3.981
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.253 3.918
make_images_sizes 222 9.7 0.000 0.000 1.066 3.738
mp_alltoall_i44 222 10.7 1.065 3.737 1.065 3.737
calculate_norms 792 9.8 3.529 3.644 3.529 3.644
ls_scf_post 1 4.0 0.000 0.000 3.586 3.589
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.426 3.529
ls_scf_store_result 1 5.0 0.000 0.000 3.340 3.387
dbcsr_finalize 304 7.8 0.062 0.078 2.196 2.283
dbcsr_merge_all 275 8.9 0.473 0.526 2.044 2.098
dbcsr_data_release 10123 10.8 1.328 2.046 1.328 2.046
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.020 2.021
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.934000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3655.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d60029441ac03bb22e0b17392546c4f4f2d728f9_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 8.834527E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 4440
MPI messages size (bytes):
total size 770.525954E+09
min size 0.000000E+00
max size 399.069120E+06
average size 173.541888E+06
MPI breakdown and total messages size (bytes):
size <= 128 640 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 640 468025344
4194304 < size <= 16777216 0 0
16777216 < size 3160 770057961712
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 284111.
MP_Allreduce 3043 21950.
MP_Sync 4
MP_Alltoall 47 88727262.
MP_ISendRecv 84 732600.
MP_Wait 309
MP_ISend 180 3337386.
MP_IRecv 180 3339494.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.079 0.108 107.111 107.111
qs_energies 1 2.0 0.000 0.000 105.705 105.717
ls_scf 1 3.0 0.000 0.000 102.812 102.824
dbcsr_multiply_generic 111 6.7 0.023 0.027 76.797 76.962
ls_scf_main 1 4.0 0.000 0.000 65.249 65.260
density_matrix_trs4 2 5.0 0.002 0.003 56.400 56.468
multiply_cannon 111 7.7 0.170 0.356 49.258 51.975
multiply_cannon_loop 111 8.7 0.067 0.069 45.835 46.700
ls_scf_init_scf 1 4.0 0.000 0.000 33.915 33.931
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.563 32.577
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.746 29.758
mp_waitall_1 4569 11.1 21.352 24.805 21.352 24.805
make_m2s 222 7.7 0.005 0.005 23.632 24.570
make_images 222 8.7 4.576 4.966 23.526 24.463
multiply_cannon_multrec 444 9.7 17.889 18.444 22.482 23.032
hybrid_alltoall_any 227 10.6 1.660 3.625 12.731 15.553
make_images_data 222 9.7 0.003 0.003 12.896 15.289
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.820 10.908
multiply_cannon_sync_h2d 444 9.7 8.843 8.896 8.843 8.896
arnoldi_extremal 4 6.8 0.000 0.000 7.487 7.503
arnoldi_normal_ev 4 7.8 0.004 0.010 7.487 7.503
build_subspace 16 8.4 0.026 0.036 6.932 6.944
dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.489 5.665
dbcsr_matrix_vector_mult_local 304 10.0 5.043 5.345 5.046 5.348
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.983 5.218
ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.818 4.909
dbcsr_mm_accdrv_process 1814 10.4 0.207 0.317 4.418 4.556
dbcsr_mm_accdrv_process_sort 1814 11.4 4.120 4.261 4.120 4.261
ls_scf_post 1 4.0 0.000 0.000 3.648 3.659
make_images_sizes 222 9.7 0.000 0.000 1.421 3.505
mp_alltoall_i44 222 10.7 1.421 3.505 1.421 3.505
ls_scf_store_result 1 5.0 0.000 0.000 3.399 3.409
mp_allgather_i34 111 8.7 1.070 3.298 1.070 3.298
calculate_norms 792 9.8 3.246 3.285 3.246 3.285
dbcsr_finalize 304 7.8 0.082 0.090 3.112 3.161
dbcsr_merge_all 275 8.9 0.893 0.920 2.877 2.920
dbcsr_data_release 12724 10.6 2.360 2.915 2.360 2.915
dbcsr_complete_redistribute 5 7.6 1.440 1.477 2.789 2.892
qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.862 2.863
matrix_ls_to_qs 2 6.0 0.000 0.000 2.434 2.548
dbcsr_sort_data 325 11.1 2.444 2.508 2.444 2.508
mp_sum_l 807 5.4 1.593 2.328 1.593 2.328
dbcsr_new_transposed 4 7.5 0.243 0.252 2.293 2.303
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.216 2.233
dbcsr_add_d 103 6.2 0.000 0.000 2.165 2.233
dbcsr_add_anytype 103 7.2 0.859 0.891 2.165 2.233
dbcsr_frobenius_norm 74 6.6 2.054 2.129 2.180 2.214
rebuild_ks_matrix 3 7.3 0.000 0.000 2.150 2.167
qs_ks_build_kohn_sham_matrix 3 8.3 0.011 0.027 2.150 2.167
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.111000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6873.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: d60029441ac03bb22e0b17392546c4f4f2d728f9
Summary: empty
Status: OK