=== This is the CP2K Performance-Test ===
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Current branch master is up to date.
GIT Revision: 672e1570b1b7b1d8caa570061018a37a7bb1d41b
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 5.2.3, 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 (15.09.2022)
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.2
USE_ELPA := 2021.11.002
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 5.2.3
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.0
#USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd
USE_SIRIUS := 7.3.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.4
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MPI_VERSION=3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
HDF5_VER := $(strip $(HDF5_VER))
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__HDF5
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/01
job id: 42111468
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/02
job id: 42111469
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/03
job id: 42111471
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/04
job id: 42111472
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/05
job id: 42111474
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/06
job id: 42111475
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/07
job id: 42111476
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/08
job id: 42111478
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/09
job id: 42111479
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/10
job id: 42111480
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/11
job id: 42111482
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/12
job id: 42111483
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/13
job id: 42111484
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/14
job id: 42111485
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/15
job id: 42111486
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/16
job id: 42111487
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/17
job id: 42111488
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/18
job id: 42111489
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/19
job id: 42111490
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/20
job id: 42111491
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/21
job id: 42111492
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/22
job id: 42111493
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/23
job id: 42111494
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/24
job id: 42111496
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/25
job id: 42111497
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/26
job id: 42111499
--- 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/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 0.021 0.035 133.023 133.024
farming_run 1 2.0 132.508 132.509 132.995 132.998
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.460834E+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 0.014 0.031 115.352 115.352
qs_energies 1 2.0 0.000 0.000 115.150 115.151
mp2_main 1 3.0 0.000 0.000 113.171 113.172
mp2_gpw_main 1 4.0 0.019 0.026 112.326 112.328
mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.635 94.102
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.497 55.965
mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.173 41.803 47.232
get_2c_integrals 1 6.0 0.000 0.000 36.940 37.966
integrate_v_rspace 273 8.0 0.436 0.449 25.146 30.305
pw_transfer 6555 10.6 0.372 0.385 27.478 28.206
fft_wrap_pw1pw2 5465 11.4 0.044 0.047 26.126 26.714
grid_integrate_task_list 273 9.0 20.951 26.599 20.951 26.599
fft_wrap_pw1pw2_100 2178 12.4 1.216 1.445 23.689 24.277
compute_2c_integrals 1 7.0 0.003 0.003 19.696 19.697
compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.029 19.428
mp2_eri_2c_integrate_gpw 1 9.0 2.391 2.451 19.026 19.427
rpa_ri_compute_en 1 5.0 0.001 0.001 18.581 18.743
cp_fm_cholesky_decompose 12 8.2 17.223 18.271 17.223 18.271
cholesky_decomp 1 7.0 0.000 0.000 16.096 17.143
fft3d_s 5443 13.4 16.200 16.618 16.222 16.639
ao_to_mo_and_store_B_mult_1 272 7.0 10.859 15.564 10.859 15.564
calculate_wavefunction 272 8.0 5.432 5.584 12.570 13.162
rpa_num_int 1 6.0 0.000 0.001 10.508 10.518
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.474 10.509
calc_mat_Q 8 8.0 0.000 0.000 9.304 9.412
contract_S_to_Q 8 9.0 0.000 0.000 8.726 8.835
calc_potential_gpw 544 9.5 0.006 0.007 8.322 8.643
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.002 0.002 8.296 8.553
potential_pw2rs 545 10.0 0.107 0.109 7.713 8.471
parallel_gemm_fm 14 9.1 0.000 0.000 8.320 8.417
parallel_gemm_fm_cosma 14 10.1 8.320 8.417 8.320 8.417
collocate_single_gaussian 272 10.0 0.041 0.043 7.518 7.760
create_integ_mat 1 6.0 0.014 0.026 7.509 7.518
array2fm 1 7.0 0.000 0.000 6.576 7.013
pw_scatter_s 2720 13.7 4.441 4.646 4.441 4.646
pw_gather_s 2722 13.2 3.898 4.323 3.898 4.323
array2fm_buffer_send 1 8.0 2.908 3.142 2.908 3.142
pw_poisson_solve 545 10.5 1.133 1.189 2.194 2.352
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.325207, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2732.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/02/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 205321.
MP_Allreduce 344 10.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.028 0.039 394.716 394.717
farming_run 1 2.0 394.115 394.119 394.677 394.680
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.225490E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 61440
MPI messages size (bytes):
total size 6.073508E+09
min size 0.000000E+00
max size 642.960000E+03
average size 98.852664E+03
MPI breakdown and total messages size (bytes):
size <= 128 32004 0
128 < size <= 8192 1820 14909440
8192 < size <= 32768 0 0
32768 < size <= 131072 18640 1081442304
131072 < size <= 4194304 8976 4977156096
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 1003 44.
MP_Alltoall 1797 713538.
MP_ISend 3686 54943.
MP_IRecv 3622 54292.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 703 408373.
MP_Allreduce 1825 23678.
MP_Sync 38
MP_Alltoall 77
MP_SendRecv 2171 2843495.
MP_ISendRecv 1739 144022.
MP_Wait 2051
MP_comm_split 7
MP_ISend 264 362227.
MP_IRecv 264 362718.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.012 0.044 208.835 208.836
qs_energies 1 2.0 0.000 0.000 208.616 208.622
scf_env_do_scf 1 3.0 0.000 0.000 106.445 106.446
qs_ks_update_qs_env 5 5.0 0.000 0.000 105.597 105.605
rebuild_ks_matrix 4 6.0 0.000 0.000 105.596 105.604
qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 105.596 105.604
hfx_ks_matrix 4 8.0 0.001 0.001 105.223 105.227
integrate_four_center 4 9.0 0.144 0.457 105.223 105.226
mp2_main 1 3.0 0.000 0.000 101.876 101.883
mp2_gpw_main 1 4.0 0.044 0.063 100.965 100.974
integrate_four_center_main 4 10.0 0.094 0.593 96.350 98.982
integrate_four_center_bin 265 11.0 96.256 98.939 96.256 98.939
init_scf_loop 1 4.0 0.000 0.000 92.034 92.035
mp2_ri_gpw_compute_in 1 5.0 0.069 0.096 74.730 75.811
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.437 55.505
mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.162 42.146 47.147
integrate_v_rspace 95 8.0 0.398 0.566 28.521 33.492
pw_transfer 2240 10.6 0.147 0.162 29.843 30.188
ao_to_mo_and_store_B_mult_1 91 7.0 10.606 29.759 10.606 29.759
fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.867 29.212
grid_integrate_task_list 95 9.0 23.819 28.992 23.819 28.992
mp2_ri_gpw_compute_en 1 5.0 0.056 0.062 26.077 27.795
fft_wrap_pw1pw2_100 730 12.4 1.247 1.412 26.616 27.051
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.887 24.362 24.373
get_2c_integrals 1 6.0 0.000 0.000 20.189 20.227
compute_2c_integrals 1 7.0 0.018 0.029 19.170 19.191
compute_2c_integrals_loop_lm 1 8.0 0.006 0.008 18.791 19.024
mp2_eri_2c_integrate_gpw 1 9.0 1.755 1.854 18.785 19.024
fft3d_s 1823 13.4 18.419 18.782 18.433 18.795
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.409 14.409
calculate_wavefunction 91 8.0 2.014 2.047 9.738 9.944
potential_pw2rs 186 10.0 0.033 0.035 8.600 9.188
mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.580 8.738 9.173
local_gemm 172 8.0 8.181 8.605 8.181 8.605
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.187 8.494
calc_potential_gpw 182 9.5 0.002 0.002 7.883 8.098
collocate_single_gaussian 91 10.0 0.017 0.021 7.844 8.070
mp2_ri_gpw_compute_en_comm 22 7.0 0.535 0.557 7.393 7.825
mp_sync 38 10.4 3.527 6.776 3.527 6.776
mp2_ri_gpw_compute_en_ener 172 7.0 6.343 6.417 6.343 6.417
mp_sendrecv_dm3 2068 8.0 5.335 5.770 5.335 5.770
pw_gather_s 912 13.2 4.919 5.450 4.919 5.450
pw_scatter_s 910 13.7 3.926 4.216 3.926 4.216
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.956265, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1513.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 450.048000E+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 415965.
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 0.011 0.027 51.870 51.871
qs_mol_dyn_low 1 2.0 0.003 0.003 51.680 51.689
qs_forces 11 3.9 0.002 0.002 51.613 51.614
qs_energies 11 4.9 0.001 0.002 50.163 50.176
scf_env_do_scf 11 5.9 0.001 0.001 44.326 44.326
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 42.273 42.273
dbcsr_multiply_generic 2286 12.5 0.092 0.096 33.665 34.151
qs_scf_new_mos 108 7.5 0.000 0.001 32.337 32.610
qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.337 32.609
ot_scf_mini 108 9.5 0.002 0.002 30.645 30.836
multiply_cannon 2286 13.5 0.180 0.186 25.970 27.716
multiply_cannon_loop 2286 14.5 1.515 1.587 25.275 27.039
velocity_verlet 10 3.0 0.002 0.002 25.801 25.802
ot_mini 108 10.5 0.001 0.001 19.696 19.944
qs_ot_get_derivative 108 11.5 0.001 0.002 16.715 16.881
mp_waitall_1 267858 16.1 8.836 15.252 8.836 15.252
multiply_cannon_metrocomm3 54864 15.5 0.066 0.072 6.084 13.424
multiply_cannon_multrec 54864 15.5 4.179 6.398 7.489 10.845
rebuild_ks_matrix 119 8.3 0.000 0.000 7.815 7.944
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.814 7.943
multiply_cannon_sync_h2d 54864 15.5 5.852 7.775 5.852 7.775
mp_sum_l 7207 12.9 5.737 7.441 5.737 7.441
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.902 7.018
qs_ot_get_p 119 10.4 0.001 0.001 6.331 6.664
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.714 6.173
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.762 5.860
init_scf_run 11 5.9 0.000 0.001 4.635 4.636
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.635 4.636
dbcsr_mm_accdrv_process 76910 16.1 1.197 1.854 3.234 4.515
sum_up_and_integrate 119 10.3 0.012 0.014 4.476 4.484
integrate_v_rspace 119 11.3 0.002 0.002 4.464 4.472
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.025 4.147
calculate_rho_elec 119 8.7 0.011 0.016 4.025 4.146
multiply_cannon_metrocomm1 54864 15.5 0.052 0.058 1.890 3.517
qs_ot_p2m_diag 50 11.0 0.004 0.006 3.448 3.504
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.888 3.083
apply_single 119 13.6 0.000 0.000 2.888 3.083
calculate_dm_sparse 119 9.5 0.000 0.000 2.901 3.038
rs_pw_transfer 974 11.9 0.012 0.013 2.733 2.813
ot_diis_step 108 11.5 0.006 0.006 2.687 2.688
cp_dbcsr_syevd 50 12.0 0.002 0.003 2.622 2.622
jit_kernel_multiply 13 15.8 1.972 2.573 1.972 2.573
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.431 2.505
calculate_first_density_matrix 1 7.0 0.000 0.001 2.479 2.484
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.400 2.400
cp_fm_redistribute_end 50 14.0 2.179 2.376 2.183 2.378
cp_fm_diag_elpa_base 50 14.0 0.193 2.332 0.194 2.344
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.305 2.307
density_rs2pw 119 9.7 0.004 0.004 2.159 2.272
acc_transpose_blocks 54864 15.5 0.225 0.244 1.750 2.179
grid_integrate_task_list 119 12.3 2.030 2.124 2.030 2.124
wfi_extrapolate 11 7.9 0.001 0.001 2.095 2.095
init_scf_loop 11 6.9 0.000 0.000 2.035 2.036
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.978 2.025
mp_sum_d 4129 12.0 1.322 1.947 1.322 1.947
potential_pw2rs 119 12.3 0.004 0.004 1.850 1.861
pw_transfer 1439 11.6 0.051 0.056 1.657 1.729
make_m2s 4572 13.5 0.053 0.055 1.645 1.685
fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.582 1.654
make_images 4572 14.5 0.133 0.138 1.563 1.601
fft3d_ps 1201 14.6 0.356 0.460 1.360 1.427
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.375 1.394
mp_alltoall_d11v 2130 13.8 1.258 1.394 1.258 1.394
mp_waitany 12084 13.8 1.214 1.389 1.214 1.389
grid_collocate_task_list 119 9.7 1.291 1.362 1.291 1.362
fft_wrap_pw1pw2_140 487 13.2 0.080 0.094 1.203 1.276
dbcsr_dot_sd 1205 11.9 0.047 0.058 0.727 1.114
mp_alltoall_i22 627 13.8 0.771 1.053 0.771 1.053
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.871000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=428.818182, yerr=1.641406
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 485.273600E+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 1031550.
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 0.032 0.043 39.894 39.896
qs_mol_dyn_low 1 2.0 0.003 0.003 39.584 39.593
qs_forces 11 3.9 0.002 0.003 39.499 39.500
qs_energies 11 4.9 0.001 0.002 37.807 37.811
scf_env_do_scf 11 5.9 0.001 0.001 32.426 32.426
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.704 29.705
dbcsr_multiply_generic 2286 12.5 0.100 0.103 21.937 22.300
qs_scf_new_mos 108 7.5 0.001 0.001 20.454 20.698
qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.454 20.698
ot_scf_mini 108 9.5 0.002 0.003 19.525 19.698
velocity_verlet 10 3.0 0.002 0.002 18.866 18.867
multiply_cannon 2286 13.5 0.210 0.218 16.641 18.298
multiply_cannon_loop 2286 14.5 0.912 0.986 15.431 16.842
ot_mini 108 10.5 0.001 0.001 12.093 12.332
mp_waitall_1 217478 16.2 6.432 11.663 6.432 11.663
qs_ot_get_derivative 108 11.5 0.001 0.002 9.602 9.777
multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.233 9.554
multiply_cannon_multrec 27432 15.5 1.962 4.507 6.003 8.941
rebuild_ks_matrix 119 8.3 0.000 0.000 7.260 7.404
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.259 7.403
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.432 6.562
dbcsr_mm_accdrv_process 47894 16.0 3.117 5.391 3.972 5.871
qs_ot_get_p 119 10.4 0.001 0.001 4.473 4.703
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.671 4.524
sum_up_and_integrate 119 10.3 0.024 0.027 4.303 4.308
integrate_v_rspace 119 11.3 0.002 0.002 4.278 4.286
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.068 4.147
apply_single 119 13.6 0.000 0.000 3.068 4.147
init_scf_run 11 5.9 0.000 0.001 4.135 4.135
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.134 4.135
mp_sum_l 7207 12.9 2.162 4.117 2.162 4.117
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.811 3.850
calculate_rho_elec 119 8.7 0.021 0.024 3.811 3.849
rs_pw_transfer 974 11.9 0.010 0.011 2.840 2.964
make_m2s 4572 13.5 0.052 0.054 2.686 2.932
qs_ot_p2m_diag 50 11.0 0.009 0.013 2.885 2.904
make_images 4572 14.5 0.201 0.237 2.598 2.842
multiply_cannon_sync_h2d 27432 15.5 2.160 2.840 2.160 2.840
init_scf_loop 11 6.9 0.000 0.000 2.691 2.692
calculate_first_density_matrix 1 7.0 0.000 0.001 2.540 2.542
ot_diis_step 108 11.5 0.011 0.011 2.437 2.438
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.427 2.427
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.248 2.339
calculate_dm_sparse 119 9.5 0.000 0.000 2.222 2.296
density_rs2pw 119 9.7 0.004 0.004 2.182 2.279
potential_pw2rs 119 12.3 0.006 0.006 2.059 2.068
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.022 2.024
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.009 2.009
cp_fm_redistribute_end 50 14.0 1.648 1.973 1.653 1.974
cp_fm_diag_elpa_base 50 14.0 0.312 1.900 0.320 1.930
jit_kernel_multiply 9 16.2 0.802 1.926 0.802 1.926
grid_integrate_task_list 119 12.3 1.823 1.918 1.823 1.918
pw_transfer 1439 11.6 0.063 0.066 1.843 1.876
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.787 1.827
fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.754 1.789
prepare_preconditioner 11 7.9 0.000 0.000 1.741 1.768
make_preconditioner 11 8.9 0.000 0.000 1.740 1.768
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.638 1.695
make_images_data 4572 15.5 0.045 0.051 1.176 1.615
acc_transpose_blocks 27432 15.5 0.107 0.112 1.256 1.575
wfi_extrapolate 11 7.9 0.001 0.001 1.534 1.534
hybrid_alltoall_any 4725 16.4 0.050 0.111 1.037 1.521
fft3d_ps 1201 14.6 0.496 0.551 1.461 1.494
mp_allgather_i34 2286 14.5 0.650 1.419 0.650 1.419
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.411 1.419
mp_alltoall_d11v 2130 13.8 1.293 1.381 1.293 1.381
grid_collocate_task_list 119 9.7 1.240 1.312 1.240 1.312
fft_wrap_pw1pw2_140 487 13.2 0.075 0.081 1.254 1.288
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.221 1.269
mp_sum_d 4129 12.0 0.605 1.043 0.605 1.043
make_images_sizes 4572 15.5 0.005 0.005 0.699 0.958
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.954 0.955
mp_alltoall_i44 4572 16.5 0.695 0.954 0.695 0.954
acc_transpose_blocks_kernels 27432 16.5 0.184 0.271 0.719 0.948
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.887 0.901
rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.605 0.791 0.824
cp_fm_cholesky_invert 11 10.9 0.795 0.800 0.795 0.800
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.896000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.000000, yerr=0.953463
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 525.455360E+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 0.014 0.031 32.137 32.138
qs_mol_dyn_low 1 2.0 0.003 0.003 31.899 31.908
qs_forces 11 3.9 0.002 0.003 31.836 31.838
qs_energies 11 4.9 0.003 0.014 30.263 30.265
scf_env_do_scf 11 5.9 0.001 0.001 25.551 25.551
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.862 22.863
dbcsr_multiply_generic 2286 12.5 0.093 0.095 16.426 16.528
velocity_verlet 10 3.0 0.001 0.002 15.345 15.347
qs_scf_new_mos 108 7.5 0.001 0.001 14.871 14.891
qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.870 14.890
ot_scf_mini 108 9.5 0.002 0.003 14.146 14.163
multiply_cannon 2286 13.5 0.196 0.203 13.044 13.922
multiply_cannon_loop 2286 14.5 0.644 0.675 12.239 13.144
ot_mini 108 10.5 0.001 0.001 8.812 8.829
qs_ot_get_derivative 108 11.5 0.001 0.002 7.310 7.325
multiply_cannon_multrec 18288 15.5 1.941 2.865 6.773 7.095
rebuild_ks_matrix 119 8.3 0.000 0.000 6.349 6.362
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.348 6.362
dbcsr_mm_accdrv_process 38222 16.0 4.203 5.317 4.747 5.691
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.609 5.621
sum_up_and_integrate 119 10.3 0.030 0.031 3.978 3.984
integrate_v_rspace 119 11.3 0.002 0.003 3.948 3.958
mp_waitall_1 169478 16.3 2.950 3.911 2.950 3.911
init_scf_run 11 5.9 0.000 0.001 3.526 3.526
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.526 3.526
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.714 3.354
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.271 3.282
calculate_rho_elec 119 8.7 0.030 0.031 3.270 3.282
qs_ot_get_p 119 10.4 0.001 0.001 3.185 3.208
init_scf_loop 11 6.9 0.000 0.002 2.669 2.671
multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.423 2.410
rs_pw_transfer 974 11.9 0.009 0.010 2.319 2.410
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.055 2.356
apply_single 119 13.6 0.000 0.000 2.055 2.356
calculate_first_density_matrix 1 7.0 0.001 0.006 2.297 2.298
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.066 2.073
make_m2s 4572 13.5 0.044 0.045 1.834 1.959
density_rs2pw 119 9.7 0.004 0.004 1.852 1.936
grid_integrate_task_list 119 12.3 1.807 1.912 1.807 1.912
make_images 4572 14.5 0.191 0.203 1.749 1.872
calculate_dm_sparse 119 9.5 0.000 0.000 1.819 1.839
prepare_preconditioner 11 7.9 0.000 0.000 1.836 1.839
make_preconditioner 11 8.9 0.000 0.000 1.836 1.839
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.799 1.800
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.690 1.774
potential_pw2rs 119 12.3 0.007 0.008 1.759 1.773
pw_transfer 1439 11.6 0.063 0.066 1.728 1.744
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.739 1.740
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.638 1.656
multiply_cannon_sync_h2d 18288 15.5 1.390 1.626 1.390 1.626
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.593 1.602
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.563 1.569
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.559 1.560
cp_fm_redistribute_end 50 14.0 1.156 1.536 1.157 1.536
jit_kernel_multiply 8 16.6 0.491 1.530 0.491 1.530
cp_fm_diag_elpa_base 50 14.0 0.362 1.471 0.377 1.509
mp_sum_l 7207 12.9 1.162 1.481 1.162 1.481
ot_diis_step 108 11.5 0.011 0.012 1.479 1.479
fft3d_ps 1201 14.6 0.505 0.523 1.326 1.343
fft_wrap_pw1pw2_140 487 13.2 0.086 0.089 1.267 1.283
grid_collocate_task_list 119 9.7 1.204 1.279 1.204 1.279
acc_transpose_blocks 18288 15.5 0.074 0.076 1.243 1.261
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.186 1.190
wfi_extrapolate 11 7.9 0.001 0.001 1.180 1.180
make_images_data 4572 15.5 0.044 0.048 0.804 0.960
qs_energies_init_hamiltonians 11 5.9 0.002 0.004 0.943 0.944
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.888 0.912
hybrid_alltoall_any 4725 16.4 0.054 0.113 0.701 0.886
mp_alltoall_d11v 2130 13.8 0.721 0.839 0.721 0.839
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.811 0.813
acc_transpose_blocks_kernels 18288 16.5 0.211 0.219 0.797 0.806
cp_fm_cholesky_invert 11 10.9 0.779 0.784 0.779 0.784
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.648 0.743
mp_alltoall_z22v 1201 16.6 0.662 0.735 0.662 0.735
mp_waitany 9880 13.7 0.537 0.644 0.537 0.644
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.138000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.090909, yerr=4.187743
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/06/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 114.044384E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3805952 0.0% 0.0% 100.0%
average stack size 0.0 0.0 38.6
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 559.529984E+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 0.017 0.031 34.839 34.840
qs_mol_dyn_low 1 2.0 0.003 0.003 34.598 34.607
qs_forces 11 3.9 0.002 0.002 34.534 34.535
qs_energies 11 4.9 0.003 0.004 32.812 32.818
scf_env_do_scf 11 5.9 0.001 0.001 27.759 27.760
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.280 24.282
dbcsr_multiply_generic 2286 12.5 0.100 0.102 18.096 18.212
velocity_verlet 10 3.0 0.002 0.002 17.772 17.774
qs_scf_new_mos 108 7.5 0.001 0.001 16.069 16.125
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.068 16.124
ot_scf_mini 108 9.5 0.002 0.003 15.134 15.189
multiply_cannon 2286 13.5 0.225 0.269 14.361 14.871
multiply_cannon_loop 2286 14.5 0.943 0.977 13.382 13.776
ot_mini 108 10.5 0.001 0.001 9.244 9.316
multiply_cannon_multrec 27432 15.5 2.327 3.018 8.603 8.989
qs_ot_get_derivative 108 11.5 0.001 0.001 7.432 7.488
dbcsr_mm_accdrv_process 47916 15.9 5.299 7.221 6.183 7.392
rebuild_ks_matrix 119 8.3 0.000 0.000 6.511 6.566
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.510 6.565
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.781 5.828
sum_up_and_integrate 119 10.3 0.035 0.038 3.785 3.791
integrate_v_rspace 119 11.3 0.002 0.003 3.751 3.757
init_scf_run 11 5.9 0.000 0.001 3.698 3.698
scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.698 3.698
init_scf_loop 11 6.9 0.000 0.003 3.458 3.462
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.332 3.367
calculate_rho_elec 119 8.7 0.040 0.046 3.332 3.366
qs_ot_get_p 119 10.4 0.001 0.002 3.272 3.353
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.695 3.183
mp_waitall_1 145218 16.4 2.082 2.687 2.082 2.687
prepare_preconditioner 11 7.9 0.000 0.000 2.606 2.615
make_preconditioner 11 8.9 0.000 0.001 2.606 2.615
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.126 2.574
apply_single 119 13.6 0.000 0.000 2.126 2.574
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.207 2.536
make_m2s 4572 13.5 0.054 0.056 2.229 2.344
calculate_first_density_matrix 1 7.0 0.000 0.002 2.300 2.302
make_images 4572 14.5 0.274 0.334 2.122 2.234
rs_pw_transfer 974 11.9 0.009 0.009 2.060 2.157
calculate_dm_sparse 119 9.5 0.000 0.000 2.023 2.082
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.955 1.984
qs_ot_p2m_diag 50 11.0 0.015 0.023 1.931 1.942
density_rs2pw 119 9.7 0.003 0.004 1.813 1.896
grid_integrate_task_list 119 12.3 1.822 1.883 1.822 1.883
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.877 1.878
jit_kernel_multiply 10 16.2 0.822 1.830 0.822 1.830
pw_transfer 1439 11.6 0.063 0.067 1.788 1.821
ot_diis_step 108 11.5 0.012 0.012 1.773 1.773
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.698 1.735
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.672 1.684
mp_sum_l 7207 12.9 1.087 1.668 1.087 1.668
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.607 1.607
potential_pw2rs 119 12.3 0.008 0.010 1.576 1.585
acc_transpose_blocks 27432 15.5 0.111 0.114 1.455 1.477
fft_wrap_pw1pw2_140 487 13.2 0.085 0.096 1.376 1.416
fft3d_ps 1201 14.6 0.535 0.589 1.379 1.402
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.351 1.352
wfi_extrapolate 11 7.9 0.001 0.001 1.346 1.346
cp_fm_redistribute_end 50 14.0 0.889 1.325 0.890 1.325
grid_collocate_task_list 119 9.7 1.220 1.305 1.220 1.305
cp_fm_diag_elpa_base 50 14.0 0.413 1.260 0.432 1.299
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.207 1.218
multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.713 1.212
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.116 1.135
cp_fm_upper_to_full 72 13.5 0.807 1.119 0.807 1.119
dbcsr_complete_redistribute 329 12.2 0.128 0.165 0.833 1.106
qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.093 1.095
multiply_cannon_sync_h2d 27432 15.5 0.981 1.027 0.981 1.027
make_images_data 4572 15.5 0.045 0.048 0.865 0.985
mp_alltoall_d11v 2130 13.8 0.781 0.927 0.781 0.927
hybrid_alltoall_any 4725 16.4 0.062 0.152 0.743 0.913
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.608 0.876
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.868
acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.823 0.833
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.820 0.826
cp_fm_cholesky_invert 11 10.9 0.777 0.780 0.777 0.780
mp_alltoall_z22v 1201 16.6 0.725 0.751 0.725 0.751
mp_alltoall_i22 627 13.8 0.436 0.734 0.436 0.734
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.840000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.909091, yerr=6.052115
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 606.654464E+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 0.015 0.031 28.177 28.178
qs_mol_dyn_low 1 2.0 0.003 0.003 27.914 27.921
qs_forces 11 3.9 0.002 0.002 27.849 27.850
qs_energies 11 4.9 0.001 0.001 26.164 26.166
scf_env_do_scf 11 5.9 0.000 0.001 21.410 21.410
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.769 18.769
velocity_verlet 10 3.0 0.004 0.005 14.402 14.405
dbcsr_multiply_generic 2286 12.5 0.092 0.094 12.312 12.382
qs_scf_new_mos 108 7.5 0.001 0.001 11.278 11.303
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.278 11.303
ot_scf_mini 108 9.5 0.002 0.002 10.593 10.622
multiply_cannon 2286 13.5 0.232 0.239 9.658 10.136
multiply_cannon_loop 2286 14.5 0.334 0.346 8.705 8.867
multiply_cannon_multrec 9144 15.5 1.682 1.930 5.898 6.118
ot_mini 108 10.5 0.001 0.001 5.877 5.908
rebuild_ks_matrix 119 8.3 0.000 0.000 5.751 5.774
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.751 5.773
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.133 5.153
qs_ot_get_derivative 108 11.5 0.001 0.001 4.568 4.596
dbcsr_mm_accdrv_process 12550 15.8 3.210 4.165 4.116 4.206
sum_up_and_integrate 119 10.3 0.037 0.041 3.523 3.528
integrate_v_rspace 119 11.3 0.003 0.003 3.486 3.491
init_scf_run 11 5.9 0.000 0.001 3.303 3.304
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.303 3.303
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.176 3.184
calculate_rho_elec 119 8.7 0.059 0.061 3.176 3.183
qs_ot_get_p 119 10.4 0.001 0.001 2.916 2.950
init_scf_loop 11 6.9 0.000 0.000 2.613 2.614
mp_waitall_1 121218 16.5 1.645 2.171 1.645 2.171
calculate_first_density_matrix 1 7.0 0.000 0.000 2.140 2.141
make_m2s 4572 13.5 0.034 0.035 1.814 1.974
grid_integrate_task_list 119 12.3 1.853 1.925 1.853 1.925
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.907 1.909
prepare_preconditioner 11 7.9 0.000 0.000 1.885 1.889
make_preconditioner 11 8.9 0.000 0.000 1.885 1.889
make_images 4572 14.5 0.269 0.302 1.725 1.884
jit_kernel_multiply 10 15.5 0.867 1.814 0.867 1.814
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.776 1.803
rs_pw_transfer 974 11.9 0.008 0.008 1.665 1.781
calculate_dm_sparse 119 9.5 0.000 0.000 1.757 1.778
density_rs2pw 119 9.7 0.004 0.004 1.602 1.712
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.704 1.704
pw_transfer 1439 11.6 0.063 0.065 1.666 1.674
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.601 1.614
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.576 1.584
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.575 1.576
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.407 1.408
cp_fm_redistribute_end 50 14.0 0.699 1.381 0.700 1.382
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.359 1.371
grid_collocate_task_list 119 9.7 1.272 1.368 1.272 1.368
cp_fm_diag_elpa_base 50 14.0 0.636 1.304 0.680 1.362
potential_pw2rs 119 12.3 0.010 0.010 1.326 1.330
ot_diis_step 108 11.5 0.013 0.013 1.296 1.296
fft_wrap_pw1pw2_140 487 13.2 0.082 0.085 1.254 1.265
fft3d_ps 1201 14.6 0.535 0.547 1.243 1.251
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.223 1.223
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.191 1.204
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.165 1.181
apply_single 119 13.6 0.000 0.000 1.165 1.181
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.168 1.173
wfi_extrapolate 11 7.9 0.001 0.001 1.116 1.116
hybrid_alltoall_any 4725 16.4 0.062 0.175 0.784 1.033
make_images_data 4572 15.5 0.038 0.042 0.820 1.016
cp_fm_cholesky_invert 11 10.9 0.976 0.980 0.976 0.980
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.915
acc_transpose_blocks 9144 15.5 0.038 0.040 0.901 0.908
mp_alltoall_d11v 2130 13.8 0.787 0.882 0.787 0.882
multiply_cannon_sync_h2d 9144 15.5 0.709 0.782 0.709 0.782
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.757 0.765
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.741 0.743
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.677 0.727
mp_allgather_i34 2286 14.5 0.282 0.703 0.282 0.703
acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.658 0.661
dbcsr_complete_redistribute 329 12.2 0.179 0.204 0.602 0.632
multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.309 0.631
mp_alltoall_z22v 1201 16.6 0.583 0.612 0.583 0.612
qs_create_task_list 11 7.9 0.009 0.010 0.556 0.583
generate_qs_task_list 11 8.9 0.190 0.212 0.547 0.575
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.178000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=577.000000, yerr=1.858641
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 760.229888E+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 41.680 41.681
qs_mol_dyn_low 1 2.0 0.003 0.003 41.469 41.478
qs_forces 11 3.9 0.002 0.002 41.404 41.404
qs_energies 11 4.9 0.001 0.001 39.450 39.453
scf_env_do_scf 11 5.9 0.001 0.001 33.663 33.664
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.535 25.537
velocity_verlet 10 3.0 0.002 0.002 23.358 23.364
dbcsr_multiply_generic 2286 12.5 0.101 0.103 17.891 18.078
qs_scf_new_mos 108 7.5 0.001 0.001 16.574 16.672
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.574 16.671
ot_scf_mini 108 9.5 0.002 0.002 15.479 15.579
multiply_cannon 2286 13.5 0.304 0.312 13.765 14.748
multiply_cannon_loop 2286 14.5 0.346 0.350 12.447 13.409
ot_mini 108 10.5 0.001 0.001 9.249 9.369
multiply_cannon_multrec 9144 15.5 3.520 5.032 8.663 8.874
init_scf_loop 11 6.9 0.000 0.000 8.099 8.103
qs_ot_get_derivative 108 11.5 0.001 0.001 7.210 7.310
prepare_preconditioner 11 7.9 0.000 0.000 7.170 7.183
make_preconditioner 11 8.9 0.000 0.000 7.170 7.183
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.687 7.061
rebuild_ks_matrix 119 8.3 0.000 0.000 6.854 6.997
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.853 6.997
dbcsr_mm_accdrv_process 12550 15.8 4.092 5.682 5.019 6.454
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.202 6.333
cp_fm_upper_to_full 72 14.2 3.241 4.667 3.241 4.667
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.792 3.851
calculate_rho_elec 119 8.7 0.118 0.121 3.792 3.851
mp_waitall_1 97218 16.6 2.708 3.806 2.708 3.806
init_scf_run 11 5.9 0.000 0.001 3.756 3.756
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.756 3.756
sum_up_and_integrate 119 10.3 0.064 0.065 3.712 3.717
integrate_v_rspace 119 11.3 0.003 0.003 3.648 3.655
qs_ot_get_p 119 10.4 0.001 0.001 3.466 3.601
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.516 2.996
dbcsr_complete_redistribute 329 12.2 0.290 0.293 2.080 2.972
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.733 2.612
make_m2s 4572 13.5 0.037 0.038 2.388 2.581
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.255 2.527
apply_single 119 13.6 0.000 0.000 2.255 2.527
make_images 4572 14.5 0.353 0.383 2.267 2.460
mp_alltoall_i22 627 13.8 1.503 2.389 1.503 2.389
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.477 2.352
multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 1.339 2.328
calculate_first_density_matrix 1 7.0 0.000 0.000 2.244 2.308
calculate_dm_sparse 119 9.5 0.000 0.000 2.218 2.277
qs_ot_p2m_diag 50 11.0 0.043 0.044 2.133 2.133
pw_transfer 1439 11.6 0.066 0.067 2.069 2.072
grid_integrate_task_list 119 12.3 2.013 2.032 2.013 2.032
ot_diis_step 108 11.5 0.014 0.014 2.011 2.011
fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.974 1.976
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.937 1.938
mp_sum_l 7207 12.9 1.197 1.908 1.197 1.908
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.853 1.853
density_rs2pw 119 9.7 0.003 0.003 1.834 1.847
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.739 1.789
jit_kernel_multiply 10 15.4 0.899 1.773 0.899 1.773
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.754 1.755
cp_fm_cholesky_invert 11 10.9 1.634 1.637 1.634 1.637
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.623 1.628
fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.620 1.623
fft3d_ps 1201 14.6 0.567 0.579 1.607 1.611
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.525 1.526
cp_fm_diag_elpa_base 50 14.0 1.375 1.431 1.523 1.523
grid_collocate_task_list 119 9.7 1.453 1.478 1.453 1.478
rs_pw_transfer 974 11.9 0.009 0.009 1.434 1.476
hybrid_alltoall_any 4725 16.4 0.087 0.149 1.180 1.471
make_images_data 4572 15.5 0.042 0.045 1.142 1.391
wfi_extrapolate 11 7.9 0.001 0.001 1.390 1.390
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.275 1.334
mp_alltoall_d11v 2130 13.8 1.246 1.320 1.246 1.320
potential_pw2rs 119 12.3 0.014 0.014 1.251 1.253
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.164 1.185
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.094 1.111
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.988 1.047
multiply_cannon_sync_h2d 9144 15.5 1.037 1.041 1.037 1.041
qs_create_task_list 11 7.9 0.008 0.010 0.952 0.963
generate_qs_task_list 11 8.9 0.372 0.391 0.943 0.954
mp_alltoall_z22v 1201 16.6 0.904 0.926 0.904 0.926
acc_transpose_blocks 9144 15.5 0.038 0.038 0.898 0.903
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.864 0.877
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.681000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=708.909091, yerr=14.575537
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 500.264960E+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 343226.
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 0.014 0.029 83.241 83.242
qs_mol_dyn_low 1 2.0 0.003 0.004 82.966 82.977
qs_forces 11 3.9 0.002 0.003 82.889 82.890
qs_energies 11 4.9 0.001 0.002 80.018 80.037
scf_env_do_scf 11 5.9 0.000 0.001 71.226 71.229
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.590 65.591
dbcsr_multiply_generic 2055 12.4 0.105 0.108 52.586 52.818
qs_scf_new_mos 99 7.5 0.000 0.001 48.745 48.887
qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.745 48.887
ot_scf_mini 99 9.5 0.002 0.002 46.282 46.380
multiply_cannon 2055 13.4 0.177 0.183 42.638 43.381
velocity_verlet 10 3.0 0.001 0.002 42.650 42.651
multiply_cannon_loop 2055 14.4 1.575 1.623 41.652 42.455
ot_mini 99 10.5 0.001 0.001 28.179 28.280
qs_ot_get_derivative 99 11.5 0.001 0.001 21.335 21.448
multiply_cannon_multrec 49320 15.4 12.024 12.865 17.065 17.935
rebuild_ks_matrix 110 8.3 0.000 0.001 14.360 14.476
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.360 14.476
mp_waitall_1 241148 16.1 12.020 12.961 12.020 12.961
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.630 12.738
multiply_cannon_sync_h2d 49320 15.4 9.854 10.479 9.854 10.479
qs_ot_get_p 110 10.4 0.001 0.001 9.505 9.652
multiply_cannon_metrocomm3 49320 15.4 0.076 0.080 7.121 8.398
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.409 7.937
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.137 7.629
apply_single 110 13.6 0.000 0.001 7.136 7.629
sum_up_and_integrate 110 10.3 0.036 0.042 6.975 6.987
integrate_v_rspace 110 11.3 0.002 0.003 6.938 6.959
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.728 6.778
init_scf_run 11 5.9 0.000 0.001 6.726 6.727
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.726 6.727
ot_diis_step 99 11.5 0.006 0.006 6.507 6.507
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.179 6.337
calculate_rho_elec 110 8.6 0.020 0.024 6.178 6.337
mp_sum_l 6514 12.8 5.563 6.294 5.563 6.294
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.126 6.148
init_scf_loop 11 6.9 0.000 0.000 5.604 5.605
dbcsr_mm_accdrv_process 87628 16.1 2.104 2.202 4.923 5.221
cp_dbcsr_syevd 48 12.0 0.002 0.003 5.109 5.109
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.581 4.582
cp_fm_redistribute_end 48 14.0 3.987 4.550 3.991 4.552
cp_fm_diag_elpa_base 48 14.0 0.554 4.445 0.558 4.472
rs_pw_transfer 902 11.9 0.012 0.014 3.796 4.054
wfi_extrapolate 11 7.9 0.001 0.001 4.046 4.046
make_m2s 4110 13.4 0.061 0.065 3.928 4.023
make_images 4110 14.4 0.178 0.192 3.832 3.930
calculate_dm_sparse 110 9.5 0.000 0.001 3.823 3.925
multiply_cannon_metrocomm1 49320 15.4 0.061 0.065 2.773 3.795
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.539 3.543
prepare_preconditioner 11 7.9 0.000 0.000 3.464 3.483
make_preconditioner 11 8.9 0.000 0.000 3.464 3.483
density_rs2pw 110 9.6 0.004 0.004 3.293 3.477
grid_integrate_task_list 110 12.3 3.261 3.454 3.261 3.454
qs_ot_get_orbitals 99 10.5 0.001 0.001 3.376 3.421
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.273 3.318
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.182 3.218
pw_transfer 1331 11.6 0.054 0.064 2.863 2.931
fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.776 2.847
potential_pw2rs 110 12.3 0.006 0.007 2.618 2.642
calculate_first_density_matrix 1 7.0 0.000 0.000 2.586 2.598
mp_alltoall_d11v 2046 13.8 2.004 2.583 2.004 2.583
jit_kernel_multiply 13 15.9 2.531 2.573 2.531 2.573
fft3d_ps 1111 14.6 0.752 0.844 2.314 2.373
fft_wrap_pw1pw2_140 451 13.1 0.168 0.187 2.283 2.355
acc_transpose_blocks 49320 15.4 0.214 0.224 2.184 2.257
grid_collocate_task_list 110 9.6 2.086 2.220 2.086 2.220
mp_waitany 14300 13.8 1.805 2.030 1.805 2.030
mp_sum_d 3883 11.9 1.600 2.016 1.600 2.016
cp_fm_cholesky_invert 11 10.9 1.951 1.955 1.951 1.955
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.871 1.885
make_images_data 4110 15.4 0.043 0.046 1.717 1.838
hybrid_alltoall_any 4261 16.3 0.082 0.477 1.515 1.705
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.242000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.454545, yerr=2.641062
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 586.727424E+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 1819761.
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 0.020 0.060 67.641 67.642
qs_mol_dyn_low 1 2.0 0.003 0.003 67.322 67.333
qs_forces 11 3.9 0.002 0.002 67.251 67.252
qs_energies 11 4.9 0.002 0.009 63.991 63.997
scf_env_do_scf 11 5.9 0.001 0.001 55.610 55.614
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 47.984 47.985
dbcsr_multiply_generic 2055 12.4 0.112 0.117 37.484 37.659
velocity_verlet 10 3.0 0.001 0.002 35.599 35.600
qs_scf_new_mos 99 7.5 0.001 0.001 32.562 32.721
qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.562 32.721
multiply_cannon 2055 13.4 0.223 0.244 30.981 32.273
ot_scf_mini 99 9.5 0.003 0.003 30.920 31.073
multiply_cannon_loop 2055 14.4 0.939 0.961 29.703 30.740
ot_mini 99 10.5 0.001 0.001 18.169 18.320
multiply_cannon_multrec 24660 15.4 7.622 9.213 13.826 15.317
rebuild_ks_matrix 110 8.3 0.000 0.001 13.357 13.507
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 13.356 13.507
qs_ot_get_derivative 99 11.5 0.001 0.001 12.355 12.506
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.784 11.919
mp_waitall_1 186928 16.3 7.634 9.948 7.634 9.948
multiply_cannon_sync_h2d 24660 15.4 7.050 7.921 7.050 7.921
multiply_cannon_metrocomm3 24660 15.4 0.070 0.073 5.166 7.920
init_scf_loop 11 6.9 0.001 0.005 7.590 7.591
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.519 7.309
apply_single 110 13.6 0.000 0.001 6.519 7.309
sum_up_and_integrate 110 10.3 0.052 0.060 6.340 6.351
dbcsr_mm_accdrv_process 52282 16.1 4.670 5.569 6.045 6.330
qs_ot_get_p 110 10.4 0.001 0.001 6.147 6.310
integrate_v_rspace 110 11.3 0.002 0.002 6.288 6.299
init_scf_run 11 5.9 0.000 0.001 6.034 6.035
scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.034 6.035
ot_diis_step 99 11.5 0.010 0.010 5.765 5.765
prepare_preconditioner 11 7.9 0.000 0.000 5.597 5.618
make_preconditioner 11 8.9 0.000 0.002 5.597 5.618
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.526 5.536
calculate_rho_elec 110 8.6 0.039 0.047 5.526 5.535
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.674 5.403
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.160 5.324
make_m2s 4110 13.4 0.056 0.059 4.027 4.463
make_images 4110 14.4 0.401 0.444 3.919 4.352
qs_ot_p2m_diag 48 11.0 0.029 0.044 4.237 4.257
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.805 3.805
wfi_extrapolate 11 7.9 0.001 0.001 3.465 3.465
grid_integrate_task_list 110 12.3 3.143 3.308 3.143 3.308
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.178 3.273
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.266 3.268
cp_fm_redistribute_end 48 14.0 2.434 3.239 2.436 3.239
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.232 3.233
pw_transfer 1331 11.6 0.065 0.070 3.081 3.213
cp_fm_diag_elpa_base 48 14.0 0.768 3.116 0.799 3.202
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 2.975 3.105
density_rs2pw 110 9.6 0.004 0.004 2.883 3.077
rs_pw_transfer 902 11.9 0.012 0.013 2.834 3.040
calculate_dm_sparse 110 9.5 0.001 0.001 2.941 2.971
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.875 2.932
make_images_data 4110 15.4 0.047 0.051 2.200 2.639
fft_wrap_pw1pw2_140 451 13.1 0.200 0.219 2.494 2.627
cp_fm_cholesky_invert 11 10.9 2.605 2.612 2.605 2.612
hybrid_alltoall_any 4261 16.3 0.102 0.441 1.916 2.601
calculate_first_density_matrix 1 7.0 0.000 0.002 2.486 2.487
mp_sum_l 6514 12.8 1.885 2.482 1.885 2.482
fft3d_ps 1111 14.6 1.075 1.274 2.332 2.450
grid_collocate_task_list 110 9.6 2.119 2.297 2.119 2.297
potential_pw2rs 110 12.3 0.008 0.009 2.278 2.290
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.947 1.968
mp_alltoall_d11v 2046 13.8 1.637 1.859 1.637 1.859
qs_energies_init_hamiltonians 11 5.9 0.001 0.005 1.838 1.839
multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.769 1.771
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.738 1.748
jit_kernel_multiply 9 16.3 1.018 1.726 1.018 1.726
mp_irecv_dv 57340 16.2 0.644 1.651 0.644 1.651
acc_transpose_blocks 24660 15.4 0.107 0.110 1.526 1.549
mp_allgather_i34 2055 14.4 0.602 1.546 0.602 1.546
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.530 1.542
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.367 1.475
dbcsr_complete_redistribute 325 12.2 0.242 0.295 1.161 1.426
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=67.642000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.181818, yerr=6.899515
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/11/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 404.681598E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 3346752 0.0% 0.0% 100.0%
average stack size 0.0 0.0 294.1
marketing flops 15.646297E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 659.148800E+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 0.015 0.031 59.359 59.361
qs_mol_dyn_low 1 2.0 0.003 0.003 59.093 59.103
qs_forces 11 3.9 0.002 0.002 59.020 59.021
qs_energies 11 4.9 0.001 0.002 55.881 55.884
scf_env_do_scf 11 5.9 0.001 0.001 48.050 48.050
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.420 39.420
velocity_verlet 10 3.0 0.002 0.002 32.181 32.183
dbcsr_multiply_generic 2055 12.4 0.107 0.109 28.285 28.501
qs_scf_new_mos 99 7.5 0.001 0.001 25.103 25.192
qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.102 25.191
ot_scf_mini 99 9.5 0.002 0.003 23.894 24.002
multiply_cannon 2055 13.4 0.214 0.227 22.047 23.362
multiply_cannon_loop 2055 14.4 0.625 0.641 20.782 21.769
ot_mini 99 10.5 0.001 0.001 13.453 13.562
rebuild_ks_matrix 110 8.3 0.000 0.000 12.085 12.192
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.085 12.191
multiply_cannon_multrec 16440 15.4 4.031 5.248 9.777 10.869
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.668 10.761
mp_waitall_1 146766 16.3 6.896 9.951 6.896 9.951
qs_ot_get_derivative 99 11.5 0.001 0.001 9.059 9.172
init_scf_loop 11 6.9 0.000 0.000 8.595 8.596
multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.102 6.954
prepare_preconditioner 11 7.9 0.000 0.000 6.831 6.852
make_preconditioner 11 8.9 0.000 0.000 6.831 6.852
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.177 6.520
sum_up_and_integrate 110 10.3 0.060 0.060 6.364 6.384
integrate_v_rspace 110 11.3 0.002 0.003 6.304 6.324
dbcsr_mm_accdrv_process 34862 16.1 4.714 5.301 5.600 5.786
qs_ot_get_p 110 10.4 0.001 0.001 5.617 5.733
init_scf_run 11 5.9 0.000 0.001 5.475 5.475
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.475 5.475
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.405 5.415
calculate_rho_elec 110 8.6 0.058 0.058 5.404 5.415
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.919 5.341
apply_single 110 13.6 0.000 0.000 4.919 5.341
make_m2s 4110 13.4 0.050 0.052 4.134 4.535
make_images 4110 14.4 0.395 0.516 4.019 4.420
ot_diis_step 99 11.5 0.011 0.011 4.364 4.365
multiply_cannon_sync_h2d 16440 15.4 3.689 4.152 3.689 4.152
qs_ot_p2m_diag 48 11.0 0.042 0.044 4.000 4.005
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.106 3.746
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.657 3.657
grid_integrate_task_list 110 12.3 3.187 3.377 3.187 3.377
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.115 3.116
cp_fm_redistribute_end 48 14.0 1.936 3.086 1.938 3.086
pw_transfer 1331 11.6 0.064 0.071 3.040 3.052
cp_fm_diag_elpa_base 48 14.0 1.084 2.948 1.143 3.051
wfi_extrapolate 11 7.9 0.001 0.001 2.951 2.951
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.934 2.948
density_rs2pw 110 9.6 0.004 0.004 2.720 2.877
make_images_data 4110 15.4 0.044 0.048 2.372 2.857
hybrid_alltoall_any 4261 16.3 0.105 0.372 2.089 2.828
rs_pw_transfer 902 11.9 0.010 0.012 2.671 2.822
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.806 2.807
cp_fm_cholesky_invert 11 10.9 2.744 2.750 2.744 2.750
calculate_dm_sparse 110 9.5 0.001 0.001 2.524 2.549
fft_wrap_pw1pw2_140 451 13.1 0.210 0.216 2.482 2.495
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.441 2.481
calculate_first_density_matrix 1 7.0 0.000 0.001 2.438 2.439
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.328 2.385
grid_collocate_task_list 110 9.6 2.173 2.337 2.173 2.337
multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.848 2.306
fft3d_ps 1111 14.6 1.062 1.071 2.246 2.261
potential_pw2rs 110 12.3 0.010 0.010 2.219 2.229
mp_irecv_dv 48980 15.7 0.777 2.183 0.777 2.183
mp_sum_l 6514 12.8 1.487 2.060 1.487 2.060
mp_alltoall_d11v 2046 13.8 1.750 1.991 1.750 1.991
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.929 1.929
dbcsr_complete_redistribute 325 12.2 0.341 0.406 1.455 1.912
cp_fm_upper_to_full 70 13.6 1.371 1.825 1.371 1.825
cp_fm_cholesky_decompose 22 10.9 1.629 1.650 1.629 1.650
mp_allgather_i34 2055 14.4 0.583 1.648 0.583 1.648
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.616 1.629
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.495 1.505
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.349 1.474
jit_kernel_multiply 8 16.5 0.492 1.464 0.492 1.464
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.013 1.454
mp_waitany 17072 13.8 1.154 1.322 1.154 1.322
acc_transpose_blocks 16440 15.4 0.072 0.076 1.231 1.268
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.259 1.267
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.361000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.818182, yerr=9.113608
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 739.995648E+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 0.014 0.034 64.357 64.358
qs_mol_dyn_low 1 2.0 0.003 0.003 64.077 64.090
qs_forces 11 3.9 0.002 0.002 64.004 64.005
qs_energies 11 4.9 0.001 0.001 60.670 60.675
scf_env_do_scf 11 5.9 0.000 0.001 52.193 52.196
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.403 40.403
velocity_verlet 10 3.0 0.002 0.002 36.427 36.429
dbcsr_multiply_generic 2055 12.4 0.115 0.117 29.776 29.978
qs_scf_new_mos 99 7.5 0.001 0.001 26.345 26.453
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.345 26.452
ot_scf_mini 99 9.5 0.003 0.003 24.737 24.836
multiply_cannon 2055 13.4 0.245 0.258 22.847 23.954
multiply_cannon_loop 2055 14.4 0.889 0.908 21.404 21.952
ot_mini 99 10.5 0.001 0.001 14.110 14.231
multiply_cannon_multrec 24660 15.4 4.226 6.946 13.006 14.119
rebuild_ks_matrix 110 8.3 0.000 0.000 11.715 11.808
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.714 11.807
init_scf_loop 11 6.9 0.000 0.000 11.744 11.745
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.372 10.456
qs_ot_get_derivative 99 11.5 0.001 0.001 9.977 10.081
prepare_preconditioner 11 7.9 0.000 0.000 10.048 10.063
make_preconditioner 11 8.9 0.000 0.000 10.048 10.063
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.242 9.740
dbcsr_mm_accdrv_process 52304 16.0 7.103 8.835 8.632 9.622
sum_up_and_integrate 110 10.3 0.068 0.071 6.203 6.217
mp_waitall_1 126806 16.4 4.344 6.182 4.344 6.182
integrate_v_rspace 110 11.3 0.003 0.003 6.135 6.150
qs_ot_get_p 110 10.4 0.001 0.001 5.651 5.781
init_scf_run 11 5.9 0.000 0.001 5.778 5.778
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.778 5.778
make_m2s 4110 13.4 0.059 0.061 5.341 5.708
make_images 4110 14.4 0.580 0.701 5.201 5.565
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.406 5.415
calculate_rho_elec 110 8.6 0.077 0.081 5.406 5.414
cp_fm_upper_to_full 70 13.8 3.358 4.780 3.358 4.780
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.014 4.101
apply_single 110 13.6 0.000 0.000 4.014 4.101
ot_diis_step 99 11.5 0.011 0.012 4.099 4.100
qs_ot_p2m_diag 48 11.0 0.055 0.064 3.860 3.874
dbcsr_complete_redistribute 325 12.2 0.418 0.464 2.699 3.871
grid_integrate_task_list 110 12.3 3.273 3.438 3.273 3.438
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.381 3.382
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.317 3.364
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.154 3.326
multiply_cannon_sync_h2d 24660 15.4 3.161 3.302 3.161 3.302
multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.446 3.135
calculate_dm_sparse 110 9.5 0.001 0.001 3.069 3.100
pw_transfer 1331 11.6 0.064 0.072 3.052 3.077
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.008 3.069
hybrid_alltoall_any 4261 16.3 0.120 0.459 2.231 3.051
make_images_data 4110 15.4 0.046 0.050 2.682 3.036
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.004 3.006
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.947 2.975
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.797 2.946
wfi_extrapolate 11 7.9 0.001 0.001 2.933 2.933
mp_alltoall_i22 605 13.7 1.680 2.914 1.680 2.914
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.824 2.827
density_rs2pw 110 9.6 0.004 0.004 2.633 2.806
cp_fm_redistribute_end 48 14.0 1.407 2.793 1.408 2.794
cp_fm_diag_elpa_base 48 14.0 1.302 2.657 1.383 2.770
calculate_first_density_matrix 1 7.0 0.000 0.000 2.762 2.763
cp_fm_cholesky_invert 11 10.9 2.739 2.747 2.739 2.747
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.651 2.685
rs_pw_transfer 902 11.9 0.010 0.011 2.359 2.549
fft_wrap_pw1pw2_140 451 13.1 0.202 0.211 2.490 2.522
grid_collocate_task_list 110 9.6 2.222 2.342 2.222 2.342
jit_kernel_multiply 11 15.6 1.195 2.335 1.195 2.335
fft3d_ps 1111 14.6 1.057 1.091 2.249 2.268
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.208 2.209
potential_pw2rs 110 12.3 0.013 0.013 2.035 2.043
mp_alltoall_d11v 2046 13.8 1.653 1.874 1.653 1.874
cp_fm_cholesky_decompose 22 10.9 1.693 1.738 1.693 1.738
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.689 1.721
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.700 1.716
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.597 1.698
acc_transpose_blocks 24660 15.4 0.104 0.106 1.623 1.662
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.586 1.598
mp_allgather_i34 2055 14.4 0.542 1.580 0.542 1.580
multiply_cannon_metrocomm4 20550 15.4 0.056 0.060 0.847 1.452
mp_sum_l 6514 12.8 0.900 1.443 0.900 1.443
mp_irecv_dv 62702 16.1 0.748 1.376 0.748 1.376
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.358000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.090909, yerr=13.296989
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 830.423040E+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 0.030 0.072 53.964 53.981
qs_mol_dyn_low 1 2.0 0.003 0.004 53.706 53.716
qs_forces 11 3.9 0.002 0.002 53.631 53.632
qs_energies 11 4.9 0.001 0.001 50.049 50.054
scf_env_do_scf 11 5.9 0.000 0.001 42.022 42.022
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 34.318 34.318
velocity_verlet 10 3.0 0.002 0.002 30.239 30.243
dbcsr_multiply_generic 2055 12.4 0.104 0.105 22.478 22.660
qs_scf_new_mos 99 7.5 0.001 0.001 20.472 20.528
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.471 20.528
ot_scf_mini 99 9.5 0.002 0.002 19.245 19.273
multiply_cannon 2055 13.4 0.248 0.265 17.187 18.322
multiply_cannon_loop 2055 14.4 0.324 0.337 15.854 16.175
rebuild_ks_matrix 110 8.3 0.000 0.000 11.263 11.287
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.263 11.286
ot_mini 99 10.5 0.001 0.001 10.360 10.377
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.035 10.057
multiply_cannon_multrec 8220 15.4 3.201 4.479 7.442 8.389
init_scf_loop 11 6.9 0.000 0.000 7.657 7.659
mp_waitall_1 106626 16.5 5.874 7.577 5.874 7.577
qs_ot_get_derivative 99 11.5 0.001 0.001 6.579 6.604
sum_up_and_integrate 110 10.3 0.079 0.081 6.106 6.118
prepare_preconditioner 11 7.9 0.000 0.000 6.037 6.043
make_preconditioner 11 8.9 0.000 0.000 6.037 6.043
integrate_v_rspace 110 11.3 0.003 0.003 6.026 6.038
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.619 5.696
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.497 5.515
calculate_rho_elec 110 8.6 0.115 0.115 5.496 5.514
qs_ot_get_p 110 10.4 0.001 0.001 5.070 5.101
dbcsr_mm_accdrv_process 17442 15.9 2.813 3.649 4.111 5.032
init_scf_run 11 5.9 0.000 0.001 4.937 4.937
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.937 4.937
multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.958 4.285
make_m2s 4110 13.4 0.038 0.040 4.014 4.267
make_images 4110 14.4 0.641 0.700 3.885 4.138
ot_diis_step 99 11.5 0.012 0.012 3.758 3.758
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.679 3.714
apply_single 110 13.6 0.000 0.000 3.679 3.713
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.698 3.702
grid_integrate_task_list 110 12.3 3.364 3.523 3.364 3.523
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.396 3.396
pw_transfer 1331 11.6 0.064 0.070 3.171 3.183
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.065 3.080
multiply_cannon_sync_h2d 8220 15.4 2.920 3.047 2.920 3.047
cp_fm_cholesky_invert 11 10.9 2.926 2.931 2.926 2.931
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.862 2.862
cp_fm_redistribute_end 48 14.0 0.726 2.832 0.730 2.833
cp_fm_diag_elpa_base 48 14.0 1.918 2.637 2.095 2.798
density_rs2pw 110 9.6 0.004 0.004 2.586 2.696
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.648 2.649
wfi_extrapolate 11 7.9 0.001 0.001 2.637 2.637
fft_wrap_pw1pw2_140 451 13.1 0.213 0.216 2.620 2.636
make_images_data 4110 15.4 0.038 0.043 2.218 2.635
hybrid_alltoall_any 4261 16.3 0.199 0.859 2.158 2.559
grid_collocate_task_list 110 9.6 2.328 2.489 2.328 2.489
calculate_dm_sparse 110 9.5 0.001 0.001 2.452 2.489
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.464 2.465
fft3d_ps 1111 14.6 1.117 1.144 2.321 2.334
rs_pw_transfer 902 11.9 0.010 0.010 2.116 2.245
calculate_first_density_matrix 1 7.0 0.000 0.000 2.214 2.214
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.125 2.137
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.770 1.990
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.880 1.901
potential_pw2rs 110 12.3 0.015 0.016 1.876 1.884
mp_alltoall_d11v 2046 13.8 1.566 1.829 1.566 1.829
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.788 1.801
cp_fm_cholesky_decompose 22 10.9 1.672 1.696 1.672 1.696
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.489 1.609
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.559 1.562
dbcsr_complete_redistribute 325 12.2 0.561 0.595 1.428 1.521
mp_allgather_i34 2055 14.4 0.512 1.474 0.512 1.474
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.424 1.435
qs_create_task_list 11 7.9 0.000 0.000 1.220 1.321
generate_qs_task_list 11 8.9 0.378 0.447 1.220 1.320
jit_kernel_multiply 7 15.9 0.985 1.207 0.985 1.207
mp_waitany 9240 13.8 1.022 1.172 1.022 1.172
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.122 1.140
multiply_cannon_metrocomm4 6165 15.4 0.017 0.018 0.481 1.123
mp_irecv_dv 24056 15.7 0.458 1.084 0.458 1.084
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=53.981000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=784.909091, yerr=12.153971
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 1.379815E+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 0.018 0.037 86.105 86.106
qs_mol_dyn_low 1 2.0 0.003 0.003 85.808 85.817
qs_forces 11 3.9 0.002 0.002 85.737 85.737
qs_energies 11 4.9 0.001 0.001 81.716 81.718
scf_env_do_scf 11 5.9 0.001 0.001 71.849 71.849
velocity_verlet 10 3.0 0.005 0.006 55.482 55.489
scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 42.716 42.717
init_scf_loop 11 6.9 0.000 0.000 29.058 29.059
dbcsr_multiply_generic 2055 12.4 0.119 0.121 28.586 28.682
prepare_preconditioner 11 7.9 0.000 0.000 27.119 27.128
make_preconditioner 11 8.9 0.000 0.000 27.119 27.128
make_full_inverse_cholesky 11 9.9 0.000 0.000 21.119 26.600
qs_scf_new_mos 99 7.5 0.001 0.001 26.398 26.453
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.397 26.452
ot_scf_mini 99 9.5 0.002 0.002 24.628 24.675
multiply_cannon 2055 13.4 0.344 0.374 21.437 22.307
multiply_cannon_loop 2055 14.4 0.343 0.347 19.572 19.943
cp_fm_upper_to_full 70 14.2 13.023 18.759 13.023 18.759
ot_mini 99 10.5 0.001 0.001 13.594 13.644
rebuild_ks_matrix 110 8.3 0.001 0.001 13.088 13.126
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.087 13.126
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.904 11.939
dbcsr_complete_redistribute 325 12.2 1.023 1.046 7.615 10.959
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.568 9.916
multiply_cannon_multrec 8220 15.4 4.347 4.550 9.553 9.626
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.984 9.304
qs_ot_get_derivative 99 11.5 0.001 0.001 9.000 9.042
mp_alltoall_i22 605 13.7 5.621 8.965 5.621 8.965
mp_waitall_1 87304 16.6 7.825 8.683 7.825 8.683
sum_up_and_integrate 110 10.3 0.151 0.153 6.579 6.595
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.447 6.481
calculate_rho_elec 110 8.6 0.227 0.227 6.447 6.481
integrate_v_rspace 110 11.3 0.004 0.004 6.428 6.446
make_m2s 4110 13.4 0.043 0.044 5.377 5.948
qs_ot_get_p 110 10.4 0.001 0.001 5.803 5.856
make_images 4110 14.4 0.880 0.924 5.190 5.760
init_scf_run 11 5.9 0.000 0.001 5.646 5.646
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.646 5.646
cp_fm_cholesky_invert 11 10.9 5.559 5.565 5.559 5.565
dbcsr_mm_accdrv_process 11614 15.7 3.312 3.663 5.063 5.286
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.730 5.179
apply_single 110 13.6 0.000 0.000 4.730 5.179
multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.657 5.070
ot_diis_step 99 11.5 0.015 0.016 4.569 4.569
qs_ot_p2m_diag 48 11.0 0.151 0.156 4.238 4.245
multiply_cannon_sync_h2d 8220 15.4 3.947 3.951 3.947 3.951
hybrid_alltoall_any 4261 16.3 0.256 0.551 2.942 3.810
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.788 3.789
pw_transfer 1331 11.6 0.074 0.074 3.718 3.730
grid_integrate_task_list 110 12.3 3.655 3.714 3.655 3.714
make_images_data 4110 15.4 0.041 0.044 2.986 3.701
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.621 3.621
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.602 3.613
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.857 3.307
wfi_extrapolate 11 7.9 0.001 0.001 3.258 3.258
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.180 3.181
cp_fm_diag_elpa_base 48 14.0 2.629 2.832 3.179 3.179
calculate_dm_sparse 110 9.5 0.001 0.001 3.129 3.151
fft_wrap_pw1pw2_140 451 13.1 0.215 0.217 3.121 3.133
density_rs2pw 110 9.6 0.004 0.004 2.948 2.966
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.907 2.911
fft3d_ps 1111 14.6 1.265 1.282 2.812 2.824
grid_collocate_task_list 110 9.6 2.625 2.645 2.625 2.645
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.397 2.423
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.391 2.397
calculate_first_density_matrix 1 7.0 0.000 0.000 2.283 2.284
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.158 2.208
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.093 2.162
rs_pw_transfer 902 11.9 0.010 0.011 2.109 2.142
mp_alltoall_d11v 2046 13.8 2.013 2.081 2.013 2.081
cp_fm_cholesky_decompose 22 10.9 2.036 2.059 2.036 2.059
potential_pw2rs 110 12.3 0.021 0.021 2.036 2.041
qs_create_task_list 11 7.9 0.000 0.001 1.899 1.944
generate_qs_task_list 11 8.9 0.738 0.790 1.899 1.944
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.776 1.801
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.785 1.789
jit_kernel_multiply 10 15.3 1.547 1.776 1.547 1.776
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.106000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1225.000000, yerr=65.929715
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+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 6755942624 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 629.895168E+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 434.009031E+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 3175955597216
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4103 56513.
MP_Allreduce 11298 784.
MP_Sync 170
MP_Alltoall 2226 2753756.
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 0.017 0.038 204.053 204.062
qs_mol_dyn_low 1 2.0 0.003 0.003 203.540 203.554
qs_forces 11 3.9 0.003 0.005 203.449 203.451
qs_energies 11 4.9 0.005 0.028 197.942 197.955
scf_env_do_scf 11 5.9 0.001 0.002 181.319 181.323
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 160.260 160.262
dbcsr_multiply_generic 2507 12.6 0.174 0.177 123.924 124.815
velocity_verlet 10 3.0 0.002 0.002 123.202 123.203
qs_scf_new_mos 117 7.6 0.001 0.001 121.534 121.739
qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.533 121.738
ot_scf_mini 117 9.6 0.003 0.003 114.931 115.152
multiply_cannon 2507 13.6 0.239 0.247 100.646 102.725
multiply_cannon_loop 2507 14.6 2.128 2.197 98.424 100.590
ot_mini 117 10.6 0.001 0.001 65.429 65.674
multiply_cannon_multrec 60168 15.6 33.084 36.009 41.499 43.502
qs_ot_get_derivative 117 11.6 0.001 0.002 40.645 40.818
rebuild_ks_matrix 128 8.3 0.001 0.001 33.250 33.632
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.250 33.632
mp_waitall_1 291448 16.2 28.520 31.864 28.520 31.864
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.904 30.304
multiply_cannon_sync_h2d 60168 15.6 27.370 30.179 27.370 30.179
qs_ot_get_p 128 10.4 0.001 0.001 27.628 28.002
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.257 24.892
apply_single 128 13.6 0.001 0.001 24.257 24.892
ot_diis_step 117 11.6 0.007 0.008 24.421 24.422
qs_ot_p2m_diag 83 11.4 0.077 0.091 20.931 21.014
init_scf_loop 11 6.9 0.000 0.000 20.980 20.981
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.788 18.940
multiply_cannon_metrocomm3 60168 15.6 0.111 0.119 15.608 18.432
cp_dbcsr_syevd 83 12.4 0.004 0.005 18.263 18.264
prepare_preconditioner 11 7.9 0.000 0.000 16.408 16.453
make_preconditioner 11 8.9 0.000 0.000 16.408 16.453
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.573 15.741
cp_fm_diag_elpa 83 13.4 0.000 0.001 15.389 15.395
cp_fm_redistribute_end 83 14.4 12.147 15.312 12.161 15.318
cp_fm_diag_elpa_base 83 14.4 3.109 15.025 3.142 15.138
make_m2s 5014 13.6 0.103 0.110 13.806 14.257
make_images 5014 14.6 0.403 0.422 13.627 14.088
sum_up_and_integrate 128 10.3 0.090 0.109 13.986 13.999
integrate_v_rspace 128 11.3 0.003 0.004 13.895 13.912
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.666 12.752
calculate_rho_elec 128 8.7 0.045 0.063 12.665 12.751
init_scf_run 11 5.9 0.000 0.001 12.309 12.309
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.308 12.309
cp_fm_cholesky_invert 11 10.9 9.428 9.436 9.428 9.436
mp_sum_l 7870 13.0 8.273 9.377 8.273 9.377
wfi_extrapolate 11 7.9 0.001 0.001 9.134 9.134
dbcsr_mm_accdrv_process 124484 16.2 3.341 3.506 7.973 8.535
calculate_dm_sparse 128 9.5 0.001 0.001 8.407 8.499
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.989 8.098
qs_ot_get_orbitals 117 10.6 0.001 0.001 7.826 7.898
make_images_data 5014 15.6 0.069 0.075 6.831 7.735
multiply_cannon_metrocomm1 60168 15.6 0.088 0.092 5.878 7.704
grid_integrate_task_list 128 12.3 7.090 7.492 7.090 7.492
hybrid_alltoall_any 5200 16.5 0.291 2.269 5.973 7.314
pw_transfer 1547 11.6 0.074 0.108 6.796 7.066
density_rs2pw 128 9.7 0.006 0.007 6.458 6.977
fft_wrap_pw1pw2 1291 12.7 0.010 0.014 6.593 6.835
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.656 6.664
rs_pw_transfer 1046 11.9 0.017 0.020 5.687 6.208
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.811 5.954
fft_wrap_pw1pw2_140 523 13.2 0.445 0.509 5.651 5.832
mp_alltoall_d11v 2415 14.1 4.305 5.715 4.305 5.715
fft3d_ps 1291 14.7 2.093 2.573 5.388 5.569
grid_collocate_task_list 128 9.7 4.724 5.176 4.724 5.176
cp_fm_cholesky_decompose 22 10.9 4.722 4.737 4.722 4.737
potential_pw2rs 128 12.3 0.010 0.011 4.467 4.495
mp_sum_d 4473 12.2 3.541 4.212 3.541 4.212
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.062000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.545455, yerr=7.831912
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 2.183246E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 5975232 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.7
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 825.090048E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100943E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703955E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70860 2317615104
32768 < size <= 131072 722992 55511613440
131072 < size <= 4194304 1375664 1398181724160
4194304 < size <= 16777216 154704 1463834845264
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4093 57094.
MP_Allreduce 11272 945.
MP_Sync 170
MP_Alltoall 1969 5754269.
MP_ISendRecv 24064 47072.
MP_Wait 37948
MP_comm_split 83
MP_ISend 11748 212467.
MP_IRecv 11748 212467.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.032 191.776 191.777
qs_mol_dyn_low 1 2.0 0.003 0.004 191.404 191.418
qs_forces 11 3.9 0.003 0.003 191.316 191.318
qs_energies 11 4.9 0.016 0.023 184.595 184.604
scf_env_do_scf 11 5.9 0.001 0.001 168.345 168.355
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 135.129 135.132
velocity_verlet 10 3.0 0.002 0.002 120.471 120.473
dbcsr_multiply_generic 2507 12.6 0.183 0.188 97.300 98.458
qs_scf_new_mos 117 7.6 0.001 0.001 96.425 96.844
qs_scf_loop_do_ot 117 8.6 0.001 0.001 96.424 96.843
ot_scf_mini 117 9.6 0.004 0.004 91.609 92.023
multiply_cannon 2507 13.6 0.488 0.553 77.390 81.895
multiply_cannon_loop 2507 14.6 1.267 1.308 74.025 76.450
ot_mini 117 10.6 0.001 0.001 49.868 50.287
mp_waitall_1 226760 16.4 24.494 37.778 24.494 37.778
multiply_cannon_multrec 30084 15.6 22.167 26.778 31.812 36.633
rebuild_ks_matrix 128 8.3 0.001 0.001 32.743 33.198
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.021 32.742 33.197
init_scf_loop 11 6.9 0.000 0.000 33.125 33.127
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.507 29.924
prepare_preconditioner 11 7.9 0.000 0.000 28.761 28.811
make_preconditioner 11 8.9 0.000 0.000 28.761 28.811
qs_ot_get_derivative 117 11.6 0.001 0.002 27.942 28.358
make_full_inverse_cholesky 11 9.9 0.000 0.000 27.473 27.991
multiply_cannon_metrocomm3 30084 15.6 0.096 0.101 15.407 27.623
qs_ot_get_p 128 10.4 0.001 0.001 23.437 23.920
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.973 23.097
apply_single 128 13.6 0.001 0.001 21.973 23.097
multiply_cannon_sync_h2d 30084 15.6 19.425 21.832 19.425 21.832
ot_diis_step 117 11.6 0.014 0.015 21.758 21.760
qs_ot_p2m_diag 83 11.4 0.188 0.216 18.615 18.651
cp_dbcsr_syevd 83 12.4 0.005 0.006 17.454 17.455
cp_fm_cholesky_invert 11 10.9 16.862 16.875 16.862 16.875
make_m2s 5014 13.6 0.088 0.095 14.191 15.797
make_images 5014 14.6 1.166 1.345 13.983 15.589
sum_up_and_integrate 128 10.3 0.116 0.132 14.321 14.347
integrate_v_rspace 128 11.3 0.003 0.003 14.204 14.235
cp_fm_diag_elpa 83 13.4 0.000 0.001 14.095 14.108
cp_fm_redistribute_end 83 14.4 8.228 14.018 8.239 14.019
cp_fm_diag_elpa_base 83 14.4 5.538 13.546 5.756 13.896
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.034 13.068
calculate_rho_elec 128 8.7 0.088 0.105 13.034 13.067
init_scf_run 11 5.9 0.000 0.001 11.454 11.455
scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.454 11.455
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.048 11.359
make_images_data 5014 15.6 0.066 0.074 8.490 10.394
multiply_cannon_metrocomm4 27577 15.6 0.096 0.112 3.687 10.255
hybrid_alltoall_any 5200 16.5 0.342 1.508 7.333 9.926
mp_irecv_dv 69486 16.3 3.493 9.878 3.493 9.878
dbcsr_mm_accdrv_process 62242 16.2 4.583 5.241 9.102 9.701
wfi_extrapolate 11 7.9 0.001 0.001 8.385 8.385
pw_transfer 1547 11.6 0.085 0.099 7.730 7.808
grid_integrate_task_list 128 12.3 7.160 7.659 7.160 7.659
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.506 7.580
density_rs2pw 128 9.7 0.006 0.006 6.735 7.108
cp_fm_cholesky_decompose 22 10.9 7.021 7.095 7.021 7.095
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.235 7.023
calculate_dm_sparse 128 9.5 0.001 0.001 6.464 6.641
fft_wrap_pw1pw2_140 523 13.2 0.468 0.517 6.484 6.558
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.175 6.183
rs_pw_transfer 1046 11.9 0.015 0.016 5.628 6.090
fft3d_ps 1291 14.7 2.772 2.929 5.880 5.935
mp_sum_l 7870 13.0 3.939 5.682 3.939 5.682
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.365 5.431
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.275 5.423
grid_collocate_task_list 128 9.7 4.911 5.388 4.911 5.388
mp_allgather_i34 2507 14.6 1.919 4.957 1.919 4.957
mp_alltoall_d11v 2415 14.1 4.502 4.930 4.502 4.930
potential_pw2rs 128 12.3 0.014 0.016 4.834 4.850
mp_sum_d 4468 12.1 2.642 4.136 2.642 4.136
dbcsr_complete_redistribute 395 12.7 0.767 0.854 3.168 3.993
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.777000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=786.000000, yerr=2.296242
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514757E+12 0.0% 0.0% 100.0%
flops max/rank 2.928533E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755939872 0.0% 0.0% 100.0%
number of processed stacks 3984192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1695.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 972.935168E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1042912
MPI messages size (bytes):
total size 2.716210E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.604448E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 281856 36943429632
131072 < size <= 4194304 660064 996105256960
4194304 < size <= 16777216 65632 931531083728
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4075 57335.
MP_Allreduce 11226 986.
MP_Sync 170
MP_Alltoall 1712 9388896.
MP_ISendRecv 15872 75008.
MP_Wait 29756
MP_comm_split 83
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.035 176.001 176.003
qs_mol_dyn_low 1 2.0 0.003 0.004 175.536 175.550
qs_forces 11 3.9 0.003 0.004 175.436 175.442
qs_energies 11 4.9 0.002 0.005 168.878 168.890
scf_env_do_scf 11 5.9 0.001 0.001 153.495 153.498
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.663 118.666
velocity_verlet 10 3.0 0.002 0.002 112.417 112.420
dbcsr_multiply_generic 2507 12.6 0.180 0.184 81.571 82.767
qs_scf_new_mos 117 7.6 0.001 0.001 82.212 82.550
qs_scf_loop_do_ot 117 8.6 0.001 0.002 82.211 82.549
ot_scf_mini 117 9.6 0.004 0.004 78.095 78.508
multiply_cannon 2507 13.6 0.501 0.521 61.749 65.896
multiply_cannon_loop 2507 14.6 0.867 0.893 58.535 61.334
ot_mini 117 10.6 0.001 0.001 42.645 43.088
init_scf_loop 11 6.9 0.000 0.002 34.728 34.737
mp_waitall_1 178456 16.5 25.010 34.608 25.010 34.608
prepare_preconditioner 11 7.9 0.000 0.000 30.711 30.766
make_preconditioner 11 8.9 0.000 0.002 30.711 30.766
rebuild_ks_matrix 128 8.3 0.001 0.001 30.083 30.543
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.083 30.542
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.402 29.714
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.101 27.511
multiply_cannon_multrec 20056 15.6 13.501 16.940 22.203 25.579
multiply_cannon_metrocomm3 20056 15.6 0.058 0.063 15.062 24.241
qs_ot_get_derivative 117 11.6 0.002 0.002 22.926 23.348
qs_ot_get_p 128 10.4 0.001 0.002 20.842 21.353
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.893 20.884
apply_single 128 13.6 0.001 0.001 19.893 20.884
ot_diis_step 117 11.6 0.018 0.018 19.615 19.616
qs_ot_p2m_diag 83 11.4 0.265 0.272 16.514 16.522
multiply_cannon_sync_h2d 20056 15.6 14.327 16.072 14.327 16.072
make_m2s 5014 13.6 0.080 0.086 14.617 15.673
cp_dbcsr_syevd 83 12.4 0.005 0.005 15.508 15.509
make_images 5014 14.6 1.183 1.269 14.385 15.434
cp_fm_cholesky_invert 11 10.9 14.437 14.446 14.437 14.446
sum_up_and_integrate 128 10.3 0.134 0.144 14.175 14.207
integrate_v_rspace 128 11.3 0.003 0.004 14.041 14.076
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.979 13.046
calculate_rho_elec 128 8.7 0.132 0.146 12.978 13.045
cp_fm_diag_elpa 83 13.4 0.000 0.001 12.441 12.442
cp_fm_redistribute_end 83 14.4 4.690 12.372 4.705 12.374
cp_fm_diag_elpa_base 83 14.4 7.243 11.797 7.646 12.262
make_images_data 5014 15.6 0.061 0.069 8.964 10.413
init_scf_run 11 5.9 0.000 0.001 10.352 10.353
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.352 10.353
hybrid_alltoall_any 5200 16.5 0.433 1.981 7.627 9.901
multiply_cannon_metrocomm4 17549 15.6 0.062 0.072 3.445 9.368
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.024 9.332
mp_irecv_dv 50230 16.2 3.322 9.125 3.322 9.125
dbcsr_mm_accdrv_process 41502 16.2 4.403 5.265 8.159 8.302
pw_transfer 1547 11.6 0.085 0.106 7.793 7.913
grid_integrate_task_list 128 12.3 7.320 7.796 7.320 7.796
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.569 7.694
wfi_extrapolate 11 7.9 0.001 0.001 7.373 7.374
cp_fm_cholesky_decompose 22 10.9 7.251 7.322 7.251 7.322
cp_fm_upper_to_full 105 14.5 5.641 7.315 5.641 7.315
fft_wrap_pw1pw2_140 523 13.2 0.477 0.527 6.656 6.782
density_rs2pw 128 9.7 0.006 0.006 6.438 6.680
dbcsr_complete_redistribute 395 12.7 1.183 1.219 4.489 6.208
fft3d_ps 1291 14.7 2.695 2.899 5.835 5.910
calculate_dm_sparse 128 9.5 0.001 0.001 5.713 5.828
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.445 5.452
grid_collocate_task_list 128 9.7 5.072 5.443 5.072 5.443
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.559 5.284
rs_pw_transfer 1046 11.9 0.014 0.015 4.993 5.233
mp_allgather_i34 2507 14.6 1.727 5.075 1.727 5.075
mp_alltoall_d11v 2415 14.1 4.193 5.044 4.193 5.044
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.266 4.981
mp_sum_l 7870 13.0 3.386 4.804 3.386 4.804
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.539 4.663
potential_pw2rs 128 12.3 0.020 0.023 4.527 4.559
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.016 4.054
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.289 3.930
mp_alltoall_i22 716 14.1 1.902 3.760 1.902 3.760
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.732 3.733
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.491 3.541
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.003000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=912.909091, yerr=22.182936
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.228663E+12 0.0% 0.0% 100.0%
flops max/rank 4.387043E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806316384 0.0% 0.0% 100.0%
number of processed stacks 6024576 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1129.8
marketing flops 145.647559E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 1.140634E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1152312
MPI messages size (bytes):
total size 2.039354E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.769794E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 321600 36333158400
131072 < size <= 4194304 721560 792041881600
4194304 < size <= 16777216 70800 669921260160
16777216 < size 30960 541065216000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4107 56895.
MP_Allreduce 11306 1065.
MP_Sync 170
MP_Alltoall 1724 12509439.
MP_ISendRecv 11868 75008.
MP_Wait 28546
MP_comm_split 83
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 0.021 0.041 189.945 189.946
qs_mol_dyn_low 1 2.0 0.003 0.004 189.539 189.555
qs_forces 11 3.9 0.003 0.004 189.421 189.433
qs_energies 11 4.9 0.002 0.005 182.393 182.405
scf_env_do_scf 11 5.9 0.001 0.001 165.786 165.801
velocity_verlet 10 3.0 0.002 0.002 126.181 126.184
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.311 118.312
qs_scf_new_mos 118 7.6 0.001 0.001 82.491 82.754
qs_scf_loop_do_ot 118 8.6 0.001 0.001 82.490 82.754
dbcsr_multiply_generic 2527 12.6 0.191 0.198 79.843 80.479
ot_scf_mini 118 9.6 0.003 0.004 77.946 78.218
multiply_cannon 2527 13.6 0.563 0.596 54.973 57.556
multiply_cannon_loop 2527 14.6 1.193 1.226 51.125 52.737
init_scf_loop 11 6.9 0.000 0.002 47.348 47.350
prepare_preconditioner 11 7.9 0.000 0.000 43.253 43.285
make_preconditioner 11 8.9 0.000 0.002 43.253 43.285
ot_mini 118 10.6 0.001 0.001 42.689 42.929
make_full_inverse_cholesky 11 9.9 0.000 0.000 36.869 41.951
multiply_cannon_multrec 30324 15.6 14.375 19.561 26.356 31.013
rebuild_ks_matrix 129 8.3 0.001 0.001 29.198 29.461
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.198 29.460
mp_waitall_1 154994 16.5 17.405 26.956 17.405 26.956
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.401 26.638
qs_ot_get_derivative 118 11.6 0.002 0.003 22.846 23.108
make_m2s 5054 13.6 0.096 0.100 20.420 21.670
qs_ot_get_p 129 10.4 0.001 0.001 21.375 21.635
make_images 5054 14.6 1.983 2.303 20.112 21.362
ot_diis_step 118 11.6 0.018 0.019 19.712 19.713
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.241 19.701
apply_single 129 13.6 0.001 0.001 19.241 19.701
qs_ot_p2m_diag 83 11.4 0.343 0.390 17.168 17.221
cp_fm_cholesky_invert 11 10.9 16.789 16.800 16.789 16.800
cp_fm_upper_to_full 105 14.7 11.227 16.626 11.227 16.626
cp_dbcsr_syevd 83 12.4 0.005 0.005 15.870 15.871
multiply_cannon_metrocomm3 30324 15.6 0.047 0.049 6.217 15.284
sum_up_and_integrate 129 10.3 0.142 0.154 14.169 14.191
integrate_v_rspace 129 11.3 0.003 0.004 14.027 14.056
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.264 13.325
calculate_rho_elec 129 8.7 0.176 0.192 13.263 13.324
make_images_data 5054 15.6 0.064 0.068 10.952 12.998
dbcsr_complete_redistribute 395 12.7 1.517 1.631 9.026 12.890
cp_fm_diag_elpa 83 13.4 0.000 0.000 12.710 12.712
cp_fm_redistribute_end 83 14.4 2.181 12.619 2.196 12.623
multiply_cannon_sync_h2d 30324 15.6 11.895 12.616 11.895 12.616
cp_fm_diag_elpa_base 83 14.4 9.800 11.998 10.393 12.484
dbcsr_mm_accdrv_process 62756 16.2 7.351 8.464 11.555 12.088
hybrid_alltoall_any 5240 16.5 0.530 2.223 9.793 11.854
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.615 11.437
init_scf_run 11 5.9 0.000 0.001 10.669 10.671
scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.669 10.670
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.361 10.049
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.415 9.614
mp_alltoall_i22 718 14.1 5.601 9.343 5.601 9.343
pw_transfer 1559 11.6 0.086 0.099 7.924 7.998
cp_fm_cholesky_decompose 22 10.9 7.783 7.961 7.783 7.961
grid_integrate_task_list 129 12.3 7.599 7.880 7.599 7.880
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.697 7.777
wfi_extrapolate 11 7.9 0.001 0.001 7.613 7.613
multiply_cannon_metrocomm4 25270 15.6 0.075 0.085 2.715 6.948
fft_wrap_pw1pw2_140 527 13.2 0.486 0.495 6.775 6.865
density_rs2pw 129 9.7 0.006 0.006 6.355 6.701
mp_irecv_dv 76685 16.2 2.570 6.679 2.570 6.679
calculate_dm_sparse 129 9.5 0.001 0.001 6.212 6.309
fft3d_ps 1301 14.7 2.819 2.894 5.915 5.993
grid_collocate_task_list 129 9.7 5.237 5.619 5.237 5.619
mp_alltoall_d11v 2423 14.1 4.797 5.486 4.797 5.486
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.405 5.456
rs_pw_transfer 1054 12.0 0.014 0.015 4.739 5.151
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.462 4.547
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.443 4.444
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.332 4.423
potential_pw2rs 129 12.3 0.022 0.023 4.350 4.368
qs_ot_get_orbitals 118 10.6 0.001 0.001 4.246 4.308
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.946000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1075.454545, yerr=19.147103
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796564E+12 0.0% 0.0% 100.0%
flops max/rank 5.820057E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499488 0.0% 0.0% 100.0%
number of processed stacks 1944496 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3448.5
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 1.495773E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 238560
MPI messages size (bytes):
total size 1.321104E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.537828E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 112800 59139686400
4194304 < size <= 16777216 104112 545846722560
16777216 < size 20064 716108490000
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8852 52.
MP_Alltoall 9584 804353.
MP_ISend 39716 2104723.
MP_IRecv 39716 2103824.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3989 58394.
MP_Allreduce 10970 1176.
MP_Sync 86
MP_Alltoall 1700 18828174.
MP_ISendRecv 7620 122880.
MP_Wait 19810
MP_ISend 10600 423612.
MP_IRecv 10600 423612.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.037 0.061 173.285 173.290
qs_mol_dyn_low 1 2.0 0.003 0.004 172.854 172.869
qs_forces 11 3.9 0.003 0.003 172.723 172.726
qs_energies 11 4.9 0.001 0.002 165.385 165.391
scf_env_do_scf 11 5.9 0.001 0.001 148.230 148.244
velocity_verlet 10 3.0 0.002 0.002 112.916 112.922
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 112.235 112.236
qs_scf_new_mos 116 7.6 0.001 0.001 76.556 76.660
qs_scf_loop_do_ot 116 8.6 0.001 0.001 76.556 76.659
dbcsr_multiply_generic 2485 12.5 0.179 0.185 74.161 74.701
ot_scf_mini 116 9.6 0.003 0.004 72.112 72.179
multiply_cannon 2485 13.5 0.582 0.630 54.025 58.770
multiply_cannon_loop 2485 14.5 0.446 0.461 49.447 50.457
ot_mini 116 10.6 0.001 0.001 39.728 39.787
init_scf_loop 11 6.9 0.000 0.000 35.841 35.843
mp_waitall_1 128490 16.6 26.305 33.513 26.305 33.513
prepare_preconditioner 11 7.9 0.000 0.000 31.993 32.026
make_preconditioner 11 8.9 0.000 0.000 31.993 32.026
make_full_inverse_cholesky 11 9.9 0.000 0.000 29.838 30.101
rebuild_ks_matrix 127 8.3 0.001 0.001 28.528 28.622
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 28.527 28.621
qs_ks_update_qs_env 127 7.6 0.001 0.001 26.029 26.111
multiply_cannon_multrec 9940 15.5 10.322 14.245 17.597 20.550
qs_ot_get_derivative 116 11.6 0.002 0.002 19.851 19.914
ot_diis_step 116 11.6 0.020 0.020 19.808 19.809
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.311 19.689
apply_single 127 13.6 0.001 0.001 19.311 19.688
qs_ot_get_p 127 10.4 0.001 0.001 19.482 19.567
multiply_cannon_metrocomm3 9940 15.5 0.022 0.023 12.037 19.247
make_m2s 4970 13.5 0.066 0.072 16.455 18.635
make_images 4970 14.5 2.303 2.667 16.151 18.324
cp_fm_cholesky_invert 11 10.9 18.191 18.197 18.191 18.197
qs_ot_p2m_diag 82 11.4 0.489 0.496 15.676 15.690
cp_dbcsr_syevd 82 12.4 0.005 0.005 14.518 14.518
sum_up_and_integrate 127 10.3 0.178 0.188 14.069 14.114
integrate_v_rspace 127 11.3 0.004 0.004 13.890 13.944
qs_rho_update_rho_low 127 7.7 0.001 0.001 13.275 13.322
calculate_rho_elec 127 8.7 0.256 0.266 13.275 13.321
make_images_data 4970 15.5 0.051 0.060 10.086 12.588
hybrid_alltoall_any 5155 16.4 0.837 3.777 9.857 12.143
multiply_cannon_sync_h2d 9940 15.5 11.559 12.100 11.559 12.100
cp_fm_diag_elpa 82 13.4 0.000 0.000 11.422 11.425
cp_fm_diag_elpa_base 82 14.4 11.158 11.251 11.414 11.417
init_scf_run 11 5.9 0.000 0.001 10.326 10.326
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.326 10.326
cp_fm_cholesky_decompose 22 10.9 8.080 8.172 8.080 8.172
grid_integrate_task_list 127 12.3 7.703 8.062 7.703 8.062
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.963 8.009
multiply_cannon_metrocomm1 9940 15.5 0.029 0.029 4.653 7.973
pw_transfer 1535 11.6 0.083 0.089 7.930 7.948
fft_wrap_pw1pw2 1281 12.7 0.010 0.010 7.710 7.730
mp_allgather_i34 2485 14.5 2.786 7.587 2.786 7.587
dbcsr_mm_accdrv_process 20590 16.1 2.546 3.432 6.908 7.522
wfi_extrapolate 11 7.9 0.001 0.001 7.365 7.365
fft_wrap_pw1pw2_140 519 13.2 0.496 0.516 6.739 6.766
density_rs2pw 127 9.7 0.005 0.006 6.027 6.248
calculate_dm_sparse 127 9.5 0.001 0.001 6.110 6.183
fft3d_ps 1281 14.7 2.702 2.769 5.890 5.918
dbcsr_complete_redistribute 393 12.7 2.142 2.200 5.353 5.781
grid_collocate_task_list 127 9.7 5.450 5.732 5.450 5.732
mp_alltoall_d11v 2401 14.1 4.929 5.704 4.929 5.704
qs_energies_init_hamiltonians 11 5.9 0.006 0.009 5.267 5.268
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.218 5.224
rs_pw_transfer 1038 11.9 0.013 0.013 4.087 4.358
potential_pw2rs 127 12.3 0.026 0.027 4.140 4.154
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.089 4.109
multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.840 3.901
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.548 3.879
copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.503 3.848
mp_irecv_dv 28618 15.9 1.805 3.834 1.805 3.834
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.676 3.709
copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.607 3.690
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.492 3.506
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.290000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1393.454545, yerr=43.953206
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_performance_tests/20/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 11.696234E+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 1964048 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3439.8
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 3.048292E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 100280
MPI messages size (bytes):
total size 1.136195E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.330227E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 45208 35089547264
4194304 < size <= 16777216 44352 379752284160
16777216 < size 10104 721350232272
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 59142.
MP_Allreduce 11002 1514.
MP_Sync 87
MP_Alltoall 1712 36974125.
MP_ISendRecv 3584 218624.
MP_Wait 11594
MP_ISend 6408 1080322.
MP_IRecv 6408 1080322.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.032 0.050 292.500 292.501
qs_mol_dyn_low 1 2.0 0.003 0.004 291.898 291.948
qs_forces 11 3.9 0.003 0.003 291.798 291.799
qs_energies 11 4.9 0.001 0.001 283.233 283.244
scf_env_do_scf 11 5.9 0.001 0.001 261.549 261.560
velocity_verlet 10 3.0 0.005 0.006 211.249 211.257
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 135.859 135.861
init_scf_loop 11 6.9 0.000 0.000 125.426 125.429
prepare_preconditioner 11 7.9 0.000 0.000 120.785 120.821
make_preconditioner 11 8.9 0.000 0.000 120.785 120.821
make_full_inverse_cholesky 11 9.9 0.000 0.000 97.290 117.903
qs_scf_new_mos 117 7.6 0.001 0.001 94.089 94.261
qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.088 94.261
ot_scf_mini 117 9.6 0.003 0.004 89.322 89.405
dbcsr_multiply_generic 2507 12.6 0.213 0.220 82.866 83.663
cp_fm_upper_to_full 105 14.8 53.051 75.472 53.051 75.472
multiply_cannon 2507 13.6 0.705 0.744 57.672 58.626
multiply_cannon_loop 2507 14.6 0.476 0.482 53.924 55.787
ot_mini 117 10.6 0.001 0.001 44.851 44.964
dbcsr_complete_redistribute 395 12.7 4.036 4.064 29.289 42.221
copy_fm_to_dbcsr 209 11.7 0.001 0.001 25.827 38.713
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.449 36.153
cp_fm_cholesky_invert 11 10.9 34.696 34.703 34.696 34.703
mp_alltoall_i22 716 14.1 21.291 34.435 21.291 34.435
rebuild_ks_matrix 128 8.3 0.001 0.001 33.269 33.414
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 33.268 33.413
mp_waitall_1 105466 16.7 27.513 32.144 27.513 32.144
qs_ks_update_qs_env 128 7.6 0.001 0.001 31.016 31.150
qs_ot_get_p 128 10.4 0.001 0.001 29.052 29.156
qs_ot_p2m_diag 83 11.4 0.878 0.885 24.790 24.822
qs_ot_get_derivative 117 11.6 0.002 0.002 24.610 24.701
cp_dbcsr_syevd 83 12.4 0.005 0.006 23.010 23.012
make_m2s 5014 13.6 0.076 0.079 20.068 21.053
make_images 5014 14.6 3.780 3.954 19.590 20.581
ot_diis_step 117 11.6 0.022 0.024 20.194 20.195
cp_fm_diag_elpa 83 13.4 0.000 0.000 19.640 19.642
cp_fm_diag_elpa_base 83 14.4 15.193 16.801 19.634 19.637
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.190 19.588
apply_single 128 13.6 0.001 0.001 19.190 19.588
multiply_cannon_metrocomm3 10028 15.6 0.023 0.023 17.785 19.341
multiply_cannon_multrec 10028 15.6 10.524 12.268 17.933 18.024
sum_up_and_integrate 128 10.3 0.321 0.323 15.712 15.806
multiply_cannon_sync_h2d 10028 15.6 15.649 15.681 15.649 15.681
integrate_v_rspace 128 11.3 0.004 0.004 15.391 15.486
qs_rho_update_rho_low 128 7.7 0.001 0.001 14.974 14.997
calculate_rho_elec 128 8.7 0.483 0.484 14.973 14.996
hybrid_alltoall_any 5200 16.5 1.307 3.068 10.719 12.612
make_images_data 5014 15.6 0.059 0.064 10.709 12.480
init_scf_run 11 5.9 0.000 0.001 11.765 11.765
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.764 11.765
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.637 9.713
cp_fm_cholesky_decompose 22 10.9 9.335 9.373 9.335 9.373
dbcsr_mm_accdrv_process 20762 16.1 3.799 5.531 7.173 9.039
wfi_extrapolate 11 7.9 0.001 0.001 8.735 8.735
grid_integrate_task_list 128 12.3 8.546 8.710 8.546 8.710
pw_transfer 1547 11.6 0.091 0.092 8.342 8.353
fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.108 8.119
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.921 7.922
fft_wrap_pw1pw2_140 523 13.2 0.540 0.546 7.125 7.140
mp_alltoall_d11v 2415 14.1 6.924 7.067 6.924 7.067
calculate_dm_sparse 128 9.5 0.001 0.001 6.622 6.746
grid_collocate_task_list 128 9.7 6.339 6.376 6.339 6.376
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.313 6.375
copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.186 6.276
fft3d_ps 1291 14.7 2.762 2.777 6.148 6.159
density_rs2pw 128 9.7 0.005 0.005 6.076 6.110
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=292.501000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2690.272727, yerr=181.901617
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 1.260351E+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 2292695.
MP_ISendRecv 570 19200.
MP_Wait 1302
MP_ISend 642 197829.
MP_IRecv 642 197607.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.021 0.036 84.741 84.741
qs_energies 1 2.0 0.000 0.000 84.312 84.327
ls_scf 1 3.0 0.000 0.000 83.416 83.431
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.499 72.711
multiply_cannon 111 7.7 0.018 0.021 55.724 57.221
multiply_cannon_loop 111 8.7 0.214 0.228 52.338 54.089
ls_scf_main 1 4.0 0.000 0.000 52.271 52.271
density_matrix_trs4 2 5.0 0.002 0.003 46.890 46.997
ls_scf_init_scf 1 4.0 0.000 0.000 28.113 28.114
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.064 27.113
mp_waitall_1 11316 10.9 21.801 25.354 21.801 25.354
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.963 24.984
multiply_cannon_multrec 2664 9.7 8.216 9.044 15.588 17.397
multiply_cannon_sync_h2d 2664 9.7 14.013 15.627 14.013 15.627
make_m2s 222 7.7 0.008 0.011 13.103 13.587
make_images 222 8.7 0.099 0.110 13.081 13.566
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.130 12.694
multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.345 8.403
make_images_data 222 9.7 0.004 0.005 7.649 8.209
dbcsr_mm_accdrv_process 4760 10.4 0.513 0.620 6.988 7.924
hybrid_alltoall_any 227 10.6 0.215 1.830 6.573 7.922
dbcsr_mm_accdrv_process_sort 4760 11.4 6.276 7.170 6.276 7.170
calculate_norms 4752 9.8 5.601 6.249 5.601 6.249
apply_matrix_preconditioner 6 5.3 0.000 0.001 4.939 5.136
mp_sum_l 807 5.4 3.143 4.835 3.143 4.835
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.312 3.691
multiply_cannon_metrocomm4 2442 9.7 0.011 0.014 2.060 3.452
mp_irecv_dv 6231 10.9 2.043 3.433 2.043 3.433
make_images_sizes 222 9.7 0.000 0.000 0.713 3.349
mp_alltoall_i44 222 10.7 0.712 3.348 0.712 3.348
arnoldi_extremal 4 6.8 0.000 0.000 3.281 3.309
arnoldi_normal_ev 4 7.8 0.001 0.004 3.281 3.309
build_subspace 16 8.4 0.009 0.012 3.176 3.178
ls_scf_post 1 4.0 0.000 0.000 3.032 3.047
ls_scf_store_result 1 5.0 0.000 0.000 2.831 2.869
dbcsr_special_finalize 555 9.7 0.005 0.006 2.387 2.822
dbcsr_merge_single_wm 555 10.7 0.456 0.578 2.378 2.814
make_images_pack 222 9.7 2.209 2.635 2.211 2.636
dbcsr_matrix_vector_mult 304 9.0 0.004 0.010 2.333 2.570
dbcsr_sort_data 658 11.4 2.180 2.556 2.180 2.556
dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.451 2.066 2.453
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.205 2.294
buffer_matrices_ensure_size 222 8.7 1.737 2.045 1.737 2.045
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.724 1.725
rebuild_ks_matrix 3 7.3 0.000 0.000 1.715 1.716
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.714 1.716
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.741000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 2.103489E+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 0.031 0.060 90.839 90.840
qs_energies 1 2.0 0.000 0.001 90.332 90.338
ls_scf 1 3.0 0.000 0.000 89.019 89.024
dbcsr_multiply_generic 111 6.7 0.015 0.016 75.148 75.533
multiply_cannon 111 7.7 0.028 0.040 53.072 57.137
ls_scf_main 1 4.0 0.000 0.000 54.735 54.740
multiply_cannon_loop 111 8.7 0.117 0.124 49.786 53.535
density_matrix_trs4 2 5.0 0.002 0.003 49.108 49.324
ls_scf_init_scf 1 4.0 0.000 0.000 30.762 30.764
ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.622 29.723
mp_waitall_1 9246 10.9 20.957 29.141 20.957 29.141
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.222 27.232
multiply_cannon_multrec 1332 9.7 13.113 16.443 22.398 26.932
multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.562 20.811
make_m2s 222 7.7 0.006 0.008 15.360 16.059
make_images 222 8.7 1.579 1.971 15.330 16.031
dbcsr_mm_accdrv_process 4041 10.4 0.271 0.476 8.885 10.473
dbcsr_mm_accdrv_process_sort 4041 11.4 8.466 10.015 8.466 10.015
make_images_data 222 9.7 0.004 0.004 8.804 9.734
hybrid_alltoall_any 227 10.6 0.522 2.484 8.183 9.295
mp_sum_l 807 5.4 5.414 8.567 5.414 8.567
multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.234 7.694
mp_irecv_dv 3311 11.0 3.214 7.637 3.214 7.637
calculate_norms 2376 9.8 6.015 6.771 6.015 6.771
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.226 6.760
multiply_cannon_sync_h2d 1332 9.7 4.786 6.149 4.786 6.149
apply_matrix_preconditioner 6 5.3 0.000 0.001 5.024 5.224
arnoldi_extremal 4 6.8 0.000 0.000 4.642 4.661
arnoldi_normal_ev 4 7.8 0.001 0.005 4.642 4.661
build_subspace 16 8.4 0.014 0.021 4.392 4.395
ls_scf_post 1 4.0 0.000 0.000 3.522 3.528
dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.148 3.382
ls_scf_store_result 1 5.0 0.000 0.000 3.225 3.344
dbcsr_matrix_vector_mult_local 304 10.0 2.781 3.254 2.783 3.256
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.213 2.731
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.510 2.605
make_images_pack 222 9.7 2.025 2.416 2.027 2.419
mp_allgather_i34 111 8.7 0.979 2.401 0.979 2.401
dbcsr_sort_data 436 11.2 1.810 2.093 1.810 2.093
dbcsr_data_new 4174 10.1 1.616 1.821 1.616 1.821
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.816 1.818
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.840000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1759.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 2.717344E+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 0.051 0.132 93.126 93.127
qs_energies 1 2.0 0.000 0.000 92.424 92.440
ls_scf 1 3.0 0.000 0.001 91.033 91.050
dbcsr_multiply_generic 111 6.7 0.015 0.016 75.681 75.931
ls_scf_main 1 4.0 0.001 0.013 56.805 56.809
multiply_cannon 111 7.7 0.037 0.071 52.366 56.684
multiply_cannon_loop 111 8.7 0.100 0.107 48.830 51.905
density_matrix_trs4 2 5.0 0.002 0.003 51.021 51.138
mp_waitall_1 7374 11.0 23.088 31.961 23.088 31.961
ls_scf_init_scf 1 4.0 0.000 0.002 30.675 30.677
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.263 29.332
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.877 26.890
multiply_cannon_multrec 888 9.7 12.564 15.100 21.177 24.239
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.855 21.892
make_m2s 222 7.7 0.006 0.007 16.874 18.121
make_images 222 8.7 1.984 2.306 16.835 18.082
hybrid_alltoall_any 227 10.6 0.623 2.874 9.102 10.614
make_images_data 222 9.7 0.003 0.004 9.454 10.456
dbcsr_mm_accdrv_process 3754 10.4 0.266 0.416 8.108 9.312
dbcsr_mm_accdrv_process_sort 3754 11.4 7.737 8.896 7.737 8.896
mp_sum_l 807 5.4 4.865 8.401 4.865 8.401
multiply_cannon_sync_h2d 888 9.7 6.087 7.114 6.087 7.114
multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.398 6.876
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.441 6.845
mp_irecv_dv 2335 11.1 2.427 6.797 2.427 6.797
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.729 6.571
arnoldi_extremal 4 6.8 0.000 0.000 5.122 5.141
arnoldi_normal_ev 4 7.8 0.001 0.006 5.122 5.141
apply_matrix_preconditioner 6 5.3 0.001 0.002 4.851 5.041
build_subspace 16 8.4 0.014 0.021 4.821 4.827
calculate_norms 1584 9.8 4.258 4.590 4.258 4.590
mp_allgather_i34 111 8.7 1.373 3.802 1.373 3.802
dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.462 3.786
dbcsr_matrix_vector_mult_local 304 10.0 3.065 3.610 3.067 3.612
ls_scf_post 1 4.0 0.002 0.019 3.553 3.570
ls_scf_store_result 1 5.0 0.000 0.000 3.293 3.376
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.697 2.800
dbcsr_sort_data 325 11.1 1.882 2.154 1.882 2.154
make_images_pack 222 9.7 1.815 2.140 1.817 2.142
make_images_sizes 222 9.7 0.000 0.000 1.099 2.079
mp_alltoall_i44 222 10.7 1.098 2.079 1.098 2.079
dbcsr_data_release 9322 10.9 1.352 1.932 1.352 1.932
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.913 1.915
dbcsr_finalize 304 7.8 0.026 0.032 1.627 1.904
rebuild_ks_matrix 3 7.3 0.000 0.000 1.895 1.896
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 1.895 1.896
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.127000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2183.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 3.338191E+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 0.037 0.057 96.562 96.563
qs_energies 1 2.0 0.000 0.000 95.882 95.887
ls_scf 1 3.0 0.000 0.001 94.224 94.228
dbcsr_multiply_generic 111 6.7 0.017 0.022 78.070 78.307
ls_scf_main 1 4.0 0.000 0.001 58.487 58.489
multiply_cannon 111 7.7 0.057 0.126 51.309 55.388
density_matrix_trs4 2 5.0 0.002 0.003 52.456 52.604
multiply_cannon_loop 111 8.7 0.115 0.133 46.215 49.353
ls_scf_init_scf 1 4.0 0.000 0.003 32.482 32.484
ls_scf_init_matrix_S 1 5.0 0.001 0.023 31.348 31.421
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.831 28.843
mp_waitall_1 6438 11.0 22.115 27.853 22.115 27.853
multiply_cannon_multrec 1332 9.7 14.247 17.131 22.150 24.840
make_m2s 222 7.7 0.007 0.009 20.917 22.359
make_images 222 8.7 3.148 3.604 20.867 22.311
multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 8.798 16.336
make_images_data 222 9.7 0.004 0.005 11.567 13.214
hybrid_alltoall_any 227 10.6 0.798 3.784 10.860 12.546
dbcsr_mm_accdrv_process 3641 10.4 0.229 0.411 7.541 9.085
dbcsr_mm_accdrv_process_sort 3641 11.4 7.166 8.666 7.166 8.666
mp_sum_l 807 5.4 4.262 7.751 4.262 7.751
multiply_cannon_sync_h2d 1332 9.7 5.490 6.318 5.490 6.318
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.243 6.052
multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.084 6.006
mp_irecv_dv 3229 10.9 2.061 5.944 2.061 5.944
arnoldi_extremal 4 6.8 0.000 0.000 5.329 5.344
arnoldi_normal_ev 4 7.8 0.001 0.005 5.329 5.344
build_subspace 16 8.4 0.015 0.021 4.993 5.001
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.573 4.815
apply_matrix_preconditioner 6 5.3 0.001 0.001 4.558 4.751
mp_allgather_i34 111 8.7 2.208 4.696 2.208 4.696
calculate_norms 2376 9.8 4.178 4.522 4.178 4.522
dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.655 3.940
dbcsr_matrix_vector_mult_local 304 10.0 3.247 3.727 3.249 3.729
dbcsr_sort_data 658 11.4 3.057 3.510 3.057 3.510
ls_scf_post 1 4.0 0.000 0.001 3.254 3.259
dbcsr_special_finalize 555 9.7 0.006 0.007 2.801 3.253
dbcsr_merge_single_wm 555 10.7 0.536 0.667 2.792 3.245
ls_scf_store_result 1 5.0 0.000 0.000 2.995 3.057
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.888 2.957
dbcsr_data_release 10477 10.7 1.589 2.426 1.589 2.426
dbcsr_finalize 304 7.8 0.049 0.061 1.807 2.002
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.563000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2727.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 4.635156E+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 0.040 0.055 98.808 98.809
qs_energies 1 2.0 0.000 0.000 97.975 97.979
ls_scf 1 3.0 0.000 0.000 96.080 96.085
dbcsr_multiply_generic 111 6.7 0.017 0.018 77.734 77.876
ls_scf_main 1 4.0 0.000 0.000 61.861 61.861
multiply_cannon 111 7.7 0.077 0.135 55.381 61.220
density_matrix_trs4 2 5.0 0.002 0.003 54.851 54.947
multiply_cannon_loop 111 8.7 0.069 0.078 50.738 52.763
mp_waitall_1 5481 11.0 26.213 31.948 26.213 31.948
ls_scf_init_scf 1 4.0 0.000 0.000 30.613 30.618
ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.424 29.482
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.251 27.258
multiply_cannon_multrec 444 9.7 13.995 16.145 21.069 23.581
make_m2s 222 7.7 0.004 0.005 17.458 20.011
make_images 222 8.7 3.721 4.428 17.396 19.952
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.159 16.388
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.125 14.129
make_images_data 222 9.7 0.003 0.004 9.726 12.217
hybrid_alltoall_any 227 10.6 0.788 3.751 9.535 12.057
multiply_cannon_sync_h2d 444 9.7 6.521 8.192 6.521 8.192
dbcsr_mm_accdrv_process 3003 10.4 0.187 0.337 6.783 7.977
dbcsr_mm_accdrv_process_sort 3003 11.4 6.468 7.627 6.468 7.627
mp_allgather_i34 111 8.7 2.871 7.079 2.871 7.079
arnoldi_extremal 4 6.8 0.000 0.000 5.892 5.901
arnoldi_normal_ev 4 7.8 0.002 0.005 5.892 5.901
build_subspace 16 8.4 0.015 0.020 5.495 5.505
mp_sum_l 807 5.4 2.943 5.234 2.943 5.234
apply_matrix_preconditioner 6 5.3 0.001 0.001 4.600 4.713
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.680 4.606
mp_irecv_dv 1241 11.2 1.661 4.573 1.661 4.573
dbcsr_matrix_vector_mult 304 9.0 0.007 0.016 4.195 4.399
dbcsr_matrix_vector_mult_local 304 10.0 3.729 4.168 3.731 4.170
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.061 4.013
calculate_norms 792 9.8 3.548 3.708 3.548 3.708
ls_scf_post 1 4.0 0.000 0.000 3.606 3.611
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.408 3.510
ls_scf_store_result 1 5.0 0.000 0.000 3.389 3.431
make_images_sizes 222 9.7 0.000 0.000 1.094 3.285
mp_alltoall_i44 222 10.7 1.093 3.285 1.093 3.285
dbcsr_finalize 304 7.8 0.062 0.077 2.197 2.264
dbcsr_merge_all 275 8.9 0.474 0.537 2.042 2.097
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.809000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3622.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/672e1570b1b7b1d8caa570061018a37a7bb1d41b_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 8.753156E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 4440
MPI messages size (bytes):
total size 770.525954E+09
min size 0.000000E+00
max size 399.069120E+06
average size 173.541888E+06
MPI breakdown and total messages size (bytes):
size <= 128 640 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 640 468025344
4194304 < size <= 16777216 0 0
16777216 < size 3160 770057961712
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 284111.
MP_Allreduce 3043 21950.
MP_Sync 4
MP_Alltoall 47 88727262.
MP_ISendRecv 84 732600.
MP_Wait 309
MP_ISend 180 3337386.
MP_IRecv 180 3339494.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.078 0.096 106.768 106.768
qs_energies 1 2.0 0.000 0.000 105.387 105.402
ls_scf 1 3.0 0.000 0.000 102.508 102.522
dbcsr_multiply_generic 111 6.7 0.024 0.027 76.630 76.714
ls_scf_main 1 4.0 0.000 0.000 65.164 65.166
density_matrix_trs4 2 5.0 0.002 0.003 56.328 56.387
multiply_cannon 111 7.7 0.148 0.206 49.640 51.455
multiply_cannon_loop 111 8.7 0.068 0.070 46.309 47.268
ls_scf_init_scf 1 4.0 0.000 0.000 33.694 33.696
ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.380 32.387
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.555 29.566
mp_waitall_1 4569 11.1 21.777 25.055 21.777 25.055
make_m2s 222 7.7 0.005 0.005 23.504 24.325
make_images 222 8.7 4.589 4.955 23.398 24.217
multiply_cannon_multrec 444 9.7 17.814 18.563 22.443 23.088
hybrid_alltoall_any 227 10.6 1.659 3.618 12.609 15.086
make_images_data 222 9.7 0.003 0.003 12.761 15.016
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.429 11.075
multiply_cannon_sync_h2d 444 9.7 8.844 8.881 8.844 8.881
arnoldi_extremal 4 6.8 0.000 0.000 7.451 7.465
arnoldi_normal_ev 4 7.8 0.003 0.009 7.451 7.465
build_subspace 16 8.4 0.026 0.037 6.894 6.907
dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.532 5.680
dbcsr_matrix_vector_mult_local 304 10.0 5.104 5.375 5.107 5.378
apply_matrix_preconditioner 6 5.3 0.001 0.001 5.011 5.247
ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.796 4.886
dbcsr_mm_accdrv_process 1814 10.4 0.233 0.321 4.460 4.592
dbcsr_mm_accdrv_process_sort 1814 11.4 4.157 4.295 4.157 4.295
ls_scf_post 1 4.0 0.000 0.000 3.649 3.662
ls_scf_store_result 1 5.0 0.000 0.000 3.401 3.410
make_images_sizes 222 9.7 0.000 0.000 1.415 3.388
mp_alltoall_i44 222 10.7 1.415 3.388 1.415 3.388
calculate_norms 792 9.8 3.243 3.273 3.243 3.273
dbcsr_finalize 304 7.8 0.082 0.089 3.078 3.124
mp_allgather_i34 111 8.7 0.966 3.017 0.966 3.017
dbcsr_complete_redistribute 5 7.6 1.447 1.484 2.774 2.909
dbcsr_merge_all 275 8.9 0.891 0.915 2.864 2.904
dbcsr_data_release 12724 10.6 2.318 2.884 2.318 2.884
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.849 2.849
matrix_ls_to_qs 2 6.0 0.000 0.000 2.424 2.566
dbcsr_sort_data 325 11.1 2.437 2.495 2.437 2.495
dbcsr_new_transposed 4 7.5 0.244 0.252 2.308 2.326
dbcsr_frobenius_norm 74 6.6 2.053 2.130 2.200 2.240
dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.207
dbcsr_add_anytype 103 7.2 0.860 0.892 2.133 2.206
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.177 2.180
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.768000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6963.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 672e1570b1b7b1d8caa570061018a37a7bb1d41b
Summary: empty
Status: OK