=== This is the CP2K Performance-Test ===
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GIT Revision: 908860eada1ff98329e2139c3f6fcecbf4b94d08
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
# Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
# HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
# PLUMED 2.9.0, SPGLIB 2.3.1, LIBGRPP 20231215,
# SPFFT 1.0.6, SPLA 1.5.5
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 28.03.2024
#
# \
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; \
rm -rf build; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no --with-spfft --with-spla; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
#USE_DEEPMD := 2.2.7
USE_ELPA := 2023.05.001
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.9.0
#USE_QUIP := 0.9.10
#USE_SIRIUS := 7.5.2
USE_SPFFT := 1.0.6
USE_SPGLIB := 2.3.1
USE_SPLA := 1.5.5
# Only needed for SIRIUS
#LIBVDWXC_VER := 0.4.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(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_DEEPMD),)
USE_DEEPMD := $(strip $(USE_DEEPMD))
DEEPMD_INC := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/include
DEEPMD_LIB := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/lib
CFLAGS += -I$(DEEPMD_INC)
DFLAGS += -D__DEEPMD
LIBS += $(DEEPMD_LIB)/libdeepmd.so
LIBS += $(DEEPMD_LIB)/libdeepmd_c.so
LIBS += $(DEEPMD_LIB)/libdeepmd_cc.so
LIBS += $(DEEPMD_LIB)/libdeepmd_dyn_cudart.so
LIBS += $(DEEPMD_LIB)/libdeepmd_op.so
LIBS += $(DEEPMD_LIB)/libdeepmd_op_cuda.so
LIBS += $(DEEPMD_LIB)/libtensorflow_cc.so.2
LIBS += $(DEEPMD_LIB)/libtensorflow_framework.so.2
endif
ifneq ($(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_LIBGRPP),)
USE_LIBGRPP := $(strip $(USE_LIBGRPP))
LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
CFLAGS += -I$(LIBGRPP_INC)
DFLAGS += -D__LIBGRPP
LIBS += $(LIBGRPP_LIB)/liblibgrpp.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
ifeq ($(USE_ACC), yes)
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
ifneq ($(USE_SPFFT),)
USE_SPFFT := $(strip $(USE_SPFFT))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
ifeq ($(USE_ACC), yes)
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
endif
CFLAGS += -I$(SPFFT_INC)
DFLAGS += -D__SPFFT
LIBS += $(SPFFT_LIB)/libspfft.a
endif
ifneq ($(USE_SPLA),)
USE_SPLA := $(strip $(USE_SPLA))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib/cuda
else
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
endif
CFLAGS += -I$(SPLA_INC)
DFLAGS += -D__SPLA
LIBS += $(SPLA_LIB)/libspla.a
endif
ifneq ($(USE_HDF5),)
USE_HDF5 := $(strip $(USE_HDF5))
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_f90cstub.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/01
job id: 53222758
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/02
job id: 53222759
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/03
job id: 53222760
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/04
job id: 53222762
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/05
job id: 53222764
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/06
job id: 53222765
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/07
job id: 53222766
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/08
job id: 53222767
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/09
job id: 53222768
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/10
job id: 53222769
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/11
job id: 53222770
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/12
job id: 53222772
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/13
job id: 53222773
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/14
job id: 53222774
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/15
job id: 53222776
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/16
job id: 53222777
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/17
job id: 53222778
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/18
job id: 53222779
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/19
job id: 53222780
--- 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/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/20
job id: 53222781
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/21
job id: 53222782
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/22
job id: 53222783
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/23
job id: 53222784
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/24
job id: 53222785
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/25
job id: 53222786
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/26
job id: 53222787
--- Point ---
name: 510
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/1r/12t)
--- Point ---
name: 511
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/1r/12t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: 512 H2O (4 NVE MD steps on 64 nodes)
input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
required files: []
output file: result.log
# nodes = 64
# ranks/node = 12
# threads/rank = 1
nrepeat = 1
time[min] = 20
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/27
job id: 53222788
--- Point ---
name: 601
plot: h2o_512_md
regex: CP2K
label: (64n/12r/1t)
--- Point ---
name: 602
plot: h2o_512_md_mem
regex: Estimated peak process memory
label: (64n/12r/1t)
~~~~~~~ END TEST ~~~~~~~
=== END TESTS (description) ===
===== PLOTS (description) =====
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]"
~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
=== END PLOTS (description) ===
============ RESULTS ============
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 172669.
MP_Allreduce 424 8.
MP_Sync 3
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.043 0.050 130.345 130.346
farming_run 1 2.0 128.568 128.569 130.293 130.307
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.529401E+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 822089.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1131389.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.023 109.922 109.922
qs_energies 1 2.0 0.009 0.011 109.738 109.741
mp2_main 1 3.0 0.000 0.000 107.925 107.936
mp2_gpw_main 1 4.0 0.044 0.077 107.022 107.024
mp2_ri_gpw_compute_in 1 5.0 0.175 0.187 88.317 88.419
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 57.158 57.247
mp2_eri_3c_integrate_gpw 272 7.0 0.149 0.157 43.606 48.419
get_2c_integrals 1 6.0 0.018 0.044 30.772 30.978
integrate_v_rspace 273 8.0 0.442 0.458 25.489 29.718
fft_wrap_pw1pw2 5465 10.4 0.066 0.069 28.034 28.674
fft_wrap_pw1pw2_100 2178 11.4 1.320 1.451 25.487 26.155
grid_integrate_task_list 273 9.0 20.733 25.871 20.733 25.871
compute_2c_integrals 1 7.0 0.002 0.002 21.468 21.488
compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 20.760 21.161
mp2_eri_2c_integrate_gpw 1 9.0 2.390 2.425 20.758 21.160
rpa_ri_compute_en 1 5.0 0.019 0.026 18.568 18.662
fft3d_s 5443 12.4 16.832 17.192 16.853 17.213
ao_to_mo_and_store_B_mult_1 272 7.0 10.766 15.313 10.766 15.313
calculate_wavefunction 272 8.0 5.299 5.378 12.791 13.716
calc_potential_gpw 544 9.5 0.004 0.004 10.916 11.656
rpa_num_int 1 6.0 0.000 0.002 10.597 10.606
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.474 10.543
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 9.766 10.537
potential_pw2rs 545 10.0 0.106 0.108 8.386 10.324
cp_fm_cholesky_decompose 12 8.2 9.448 9.656 9.448 9.656
calc_mat_Q 8 8.0 0.000 0.000 9.461 9.604
contract_S_to_Q 8 9.0 0.000 0.000 8.885 9.028
cholesky_decomp 1 7.0 0.000 0.000 8.484 8.691
collocate_single_gaussian 272 10.0 0.040 0.042 7.788 8.643
parallel_gemm_fm 14 9.1 0.000 0.000 8.514 8.613
parallel_gemm_fm_cosma 14 10.1 8.514 8.613 8.514 8.613
create_integ_mat 1 6.0 0.015 0.028 7.782 7.792
array2fm 1 7.0 0.000 0.000 6.740 7.184
pw_poisson_solve 545 10.5 0.010 0.011 4.639 4.847
pw_gather_s 2722 12.2 3.902 4.843 3.902 4.843
pw_scatter_s 2720 12.7 4.504 4.746 4.504 4.746
pw_poisson_set 548 11.5 0.018 0.019 3.335 3.547
array2fm_buffer_send 1 8.0 2.974 3.144 2.974 3.144
pw_copy 4911 11.6 2.582 2.709 2.582 2.709
ao_to_mo_and_store_B_E_Ex_1 272 7.0 1.082 1.228 2.023 2.208
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=107.021716, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2787.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 200775.
MP_Allreduce 424 9.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.034 0.048 431.945 431.946
farming_run 1 2.0 430.489 430.503 431.897 431.909
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.272537E+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 713945.
MP_ISend 3686 54943.
MP_IRecv 3622 54292.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 757 480173.
MP_Allreduce 2021 21391.
MP_Sync 37
MP_Alltoall 77 2393255.
MP_SendRecv 2876 2171443.
MP_ISendRecv 1034 172620.
MP_Wait 1346
MP_comm_split 7
MP_ISend 264 362227.
MP_IRecv 264 362718.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.033 223.609 223.609
qs_energies 1 2.0 0.000 0.000 223.383 223.390
scf_env_do_scf 1 3.0 0.000 0.000 115.391 115.391
qs_ks_update_qs_env 5 5.0 0.000 0.000 114.483 114.490
rebuild_ks_matrix 4 6.0 0.000 0.000 114.481 114.489
qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.063 114.481 114.489
hfx_ks_matrix 4 8.0 0.001 0.001 114.128 114.131
integrate_four_center 4 9.0 0.153 0.469 114.127 114.130
mp2_main 1 3.0 0.000 0.000 107.707 107.714
mp2_gpw_main 1 4.0 0.048 0.073 106.742 106.754
integrate_four_center_main 4 10.0 0.126 0.532 102.047 105.556
integrate_four_center_bin 265 11.0 101.921 105.024 101.921 105.024
init_scf_loop 1 4.0 0.000 0.000 97.149 97.149
mp2_ri_gpw_compute_in 1 5.0 0.066 0.123 80.027 81.141
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 56.801 57.911
mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.160 44.617 49.589
integrate_v_rspace 95 8.0 0.398 0.565 28.288 33.108
fft_wrap_pw1pw2 1868 10.4 0.029 0.037 30.520 31.186
fft_wrap_pw1pw2_100 730 11.4 0.649 0.776 28.211 28.888
grid_integrate_task_list 95 9.0 23.575 28.604 23.575 28.604
mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.564 28.534
ao_to_mo_and_store_B_mult_1 91 7.0 10.513 28.482 10.513 28.482
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.831 1.888 24.796 24.807
get_2c_integrals 1 6.0 0.001 0.005 23.110 23.129
compute_2c_integrals 1 7.0 0.002 0.003 22.279 22.285
compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 21.854 22.144
mp2_eri_2c_integrate_gpw 1 9.0 1.726 1.830 21.853 22.143
fft3d_s 1823 12.4 19.207 19.799 19.220 19.812
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.240 18.240
calc_potential_gpw 182 9.5 0.002 0.002 12.434 13.336
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 10.831 11.488
calculate_wavefunction 91 8.0 1.983 2.033 10.004 10.757
potential_pw2rs 186 10.0 0.033 0.035 9.111 10.602
mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.578 8.783 9.346
collocate_single_gaussian 91 10.0 0.018 0.025 8.309 8.791
local_gemm 172 8.0 8.228 8.772 8.228 8.772
mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.532 7.800 8.345
mp_sync 37 10.5 4.069 6.822 4.069 6.822
integrate_four_center_load 4 10.0 0.000 0.000 6.768 6.772
hfx_load_balance 1 11.0 0.000 0.000 6.768 6.772
mp2_ri_gpw_compute_en_ener 172 7.0 6.337 6.399 6.337 6.399
mp_sendrecv_dm3 2068 8.0 5.827 6.371 5.827 6.371
pw_poisson_solve 186 10.4 0.005 0.006 5.639 6.262
pw_gather_s 912 12.2 4.803 5.534 4.803 5.534
pw_poisson_set 189 11.4 0.009 0.011 4.166 4.855
pw_scatter_s 910 12.7 4.090 4.822 4.090 4.822
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=106.740082, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1526.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 445.284352E+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 3690 72628.
MP_Allreduce 10329 270.
MP_Sync 530
MP_Alltoall 2083 592243.
MP_SendRecv 22610 5520.
MP_ISendRecv 22610 5520.
MP_Wait 37876
MP_comm_split 50
MP_ISend 20771 42672.
MP_IRecv 20771 42672.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.093 0.551 57.295 57.297
qs_mol_dyn_low 1 2.0 0.015 0.099 56.039 56.047
qs_forces 11 3.9 0.015 0.035 55.794 55.806
qs_energies 11 4.9 0.006 0.019 54.274 54.330
scf_env_do_scf 11 5.9 0.000 0.001 47.408 47.408
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 45.391 45.392
dbcsr_multiply_generic 2286 12.5 0.112 0.158 35.672 36.104
qs_scf_new_mos 108 7.5 0.000 0.001 35.487 35.804
qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.487 35.803
ot_scf_mini 108 9.5 0.002 0.002 33.780 33.980
multiply_cannon 2286 13.5 0.180 0.199 27.720 29.182
multiply_cannon_loop 2286 14.5 1.837 1.936 27.054 28.536
velocity_verlet 10 3.0 0.018 0.126 27.234 27.240
ot_mini 108 10.5 0.001 0.001 20.923 21.193
qs_ot_get_derivative 108 11.5 0.001 0.001 17.903 18.081
mp_waitall_1 245248 16.5 9.658 16.161 9.658 16.161
multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 6.677 14.274
multiply_cannon_multrec 54864 15.5 3.607 5.719 7.957 11.902
qs_ot_get_p 119 10.4 0.013 0.035 8.211 8.464
rebuild_ks_matrix 119 8.3 0.000 0.000 7.885 8.054
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.010 7.885 8.054
mp_sum_l 7287 12.8 5.818 7.658 5.818 7.658
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.951 7.110
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.450 6.869
dbcsr_mm_accdrv_process 76910 16.1 1.852 2.895 4.264 6.301
multiply_cannon_sync_h2d 54864 15.5 5.112 6.096 5.112 6.096
init_scf_run 11 5.9 0.001 0.042 5.481 5.481
scf_env_initial_rho_setup 11 6.9 0.036 0.057 5.480 5.481
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.299 5.419
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.201 5.239
cp_dbcsr_syevd 50 12.0 0.002 0.003 4.450 4.450
sum_up_and_integrate 119 10.3 0.001 0.002 4.365 4.370
integrate_v_rspace 119 11.3 0.002 0.003 4.354 4.361
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.245 4.246
cp_fm_redistribute_end 50 14.0 2.165 4.216 2.171 4.220
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.019 4.155
calculate_rho_elec 119 8.7 0.011 0.016 4.019 4.154
cp_fm_diag_elpa_base 50 14.0 2.042 4.107 2.046 4.116
multiply_cannon_metrocomm1 54864 15.5 0.057 0.063 2.297 3.727
jit_kernel_multiply 13 15.8 2.348 3.627 2.348 3.627
calculate_first_density_matrix 1 7.0 0.000 0.000 3.512 3.551
calculate_dm_sparse 119 9.5 0.000 0.000 2.952 3.132
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.918 3.128
apply_single 119 13.6 0.000 0.000 2.918 3.128
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.950 2.966
acc_transpose_blocks 54864 15.5 0.221 0.241 2.242 2.810
ot_diis_step 108 11.5 0.006 0.006 2.740 2.741
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.529 2.577
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.494 2.541
mp_sum_d 4139 12.0 1.549 2.217 1.549 2.217
grid_integrate_task_list 119 12.3 2.009 2.134 2.009 2.134
density_rs2pw 119 9.7 0.003 0.004 2.038 2.106
init_scf_loop 11 6.9 0.000 0.000 2.000 2.000
make_m2s 4572 13.5 0.054 0.057 1.811 1.876
wfi_extrapolate 11 7.9 0.001 0.001 1.864 1.865
make_images 4572 14.5 0.132 0.138 1.728 1.793
potential_pw2rs 119 12.3 0.004 0.004 1.746 1.757
fft_wrap_pw1pw2 1201 11.6 0.011 0.012 1.481 1.549
transfer_rs2pw 487 10.6 0.006 0.007 1.380 1.509
mp_waitany 12084 13.8 1.278 1.475 1.278 1.475
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.423 1.456
mp_alltoall_d11v 2130 13.8 1.324 1.456 1.324 1.456
acc_transpose_blocks_sync 164592 16.5 1.200 1.437 1.200 1.437
grid_collocate_task_list 119 9.7 1.346 1.426 1.346 1.426
fft3d_ps 1201 13.6 0.365 0.465 1.257 1.321
transfer_pw2rs 487 13.2 0.005 0.006 1.313 1.320
fft_wrap_pw1pw2_140 487 12.2 0.048 0.054 1.146 1.213
dbcsr_dot_sd 1205 11.9 0.047 0.058 0.798 1.200
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=57.297000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=424.727273, yerr=0.862439
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 487.034880E+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 3679 72937.
MP_Allreduce 10306 303.
MP_Sync 54
MP_Alltoall 2060 991560.
MP_SendRecv 16779 37093.
MP_ISendRecv 16779 37093.
MP_Wait 23539
MP_comm_split 50
MP_ISend 5720 128509.
MP_IRecv 5720 128509.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.215 0.288 41.864 42.036
qs_mol_dyn_low 1 2.0 0.026 0.069 40.484 40.507
qs_forces 11 3.9 0.002 0.003 40.359 40.382
qs_energies 11 4.9 0.006 0.037 38.593 38.618
scf_env_do_scf 11 5.9 0.001 0.002 32.885 32.887
scf_env_do_scf_inner_loop 108 6.5 0.007 0.044 30.420 30.425
dbcsr_multiply_generic 2286 12.5 0.102 0.105 23.427 23.785
qs_scf_new_mos 108 7.5 0.001 0.001 21.797 22.032
qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.797 22.031
ot_scf_mini 108 9.5 0.002 0.003 20.882 21.050
multiply_cannon 2286 13.5 0.207 0.215 18.306 19.870
multiply_cannon_loop 2286 14.5 1.191 1.256 17.152 18.679
velocity_verlet 10 3.0 0.004 0.017 18.093 18.100
ot_mini 108 10.5 0.001 0.001 13.254 13.493
mp_waitall_1 200699 16.5 6.304 11.932 6.304 11.932
qs_ot_get_derivative 108 11.5 0.001 0.001 10.911 11.082
multiply_cannon_metrocomm3 27432 15.5 0.072 0.075 4.818 10.610
multiply_cannon_multrec 27432 15.5 1.905 4.717 6.683 9.975
dbcsr_mm_accdrv_process 47894 16.0 3.572 5.981 4.699 7.529
rebuild_ks_matrix 119 8.3 0.000 0.000 6.924 7.067
qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.040 6.923 7.067
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.028 6.158
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.246 5.084
qs_ot_get_p 119 10.4 0.002 0.011 4.824 5.046
mp_sum_l 7287 12.8 2.348 4.677 2.348 4.677
init_scf_run 11 5.9 0.000 0.001 4.308 4.308
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.308 4.308
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.973 4.107
apply_single 119 13.6 0.000 0.000 2.972 4.106
sum_up_and_integrate 119 10.3 0.003 0.019 3.747 3.760
integrate_v_rspace 119 11.3 0.002 0.003 3.731 3.747
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.602 3.640
calculate_rho_elec 119 8.7 0.021 0.024 3.602 3.640
qs_ot_p2m_diag 50 11.0 0.008 0.012 3.016 3.034
make_m2s 4572 13.5 0.052 0.054 2.617 2.961
make_images 4572 14.5 0.205 0.245 2.526 2.873
calculate_first_density_matrix 1 7.0 0.000 0.003 2.790 2.792
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.623 2.623
jit_kernel_multiply 10 16.3 1.069 2.617 1.069 2.617
acc_transpose_blocks 27432 15.5 0.114 0.121 1.733 2.547
init_scf_loop 11 6.9 0.005 0.038 2.445 2.462
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.326 2.413
ot_diis_step 108 11.5 0.011 0.011 2.296 2.296
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.291 2.291
cp_fm_redistribute_end 50 14.0 1.161 2.264 1.165 2.267
cp_fm_diag_elpa_base 50 14.0 1.069 2.168 1.097 2.214
calculate_dm_sparse 119 9.5 0.000 0.001 2.127 2.207
multiply_cannon_sync_h2d 27432 15.5 1.714 2.175 1.714 2.175
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.098 2.100
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.908 1.945
grid_integrate_task_list 119 12.3 1.837 1.935 1.837 1.935
density_rs2pw 119 9.7 0.004 0.004 1.844 1.925
fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.723 1.761
make_images_data 4572 15.5 0.047 0.053 1.226 1.535
potential_pw2rs 119 12.3 0.006 0.006 1.481 1.497
fft3d_ps 1201 13.6 0.512 0.567 1.443 1.477
acc_transpose_blocks_kernels 27432 16.5 0.188 0.276 0.776 1.459
hybrid_alltoall_any 4725 16.4 0.053 0.115 1.090 1.448
mp_alltoall_d11v 2130 13.8 1.268 1.448 1.268 1.448
wfi_extrapolate 11 7.9 0.002 0.010 1.437 1.438
fft_wrap_pw1pw2_140 487 12.2 0.047 0.050 1.376 1.416
prepare_preconditioner 11 7.9 0.000 0.000 1.347 1.374
make_preconditioner 11 8.9 0.002 0.018 1.347 1.374
grid_collocate_task_list 119 9.7 1.296 1.356 1.296 1.356
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.318 1.326
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.246 1.294
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.210 1.257
transfer_rs2pw 487 10.6 0.005 0.006 1.150 1.242
jit_kernel_transpose 5 15.5 0.588 1.186 0.588 1.186
mp_sum_d 4139 12.0 0.680 1.175 0.680 1.175
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.099 1.122
mp_allgather_i34 2286 14.5 0.579 0.983 0.579 0.983
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.953 0.966
acc_transpose_blocks_sync 82296 16.5 0.816 0.938 0.816 0.938
transfer_pw2rs 487 13.2 0.004 0.005 0.923 0.927
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.036000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.727273, yerr=1.911254
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 520.843264E+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 3629 73909.
MP_Allreduce 10155 305.
MP_Sync 54
MP_Alltoall 1821 1607811.
MP_SendRecv 11067 57667.
MP_ISendRecv 11067 57667.
MP_Wait 21987
MP_ISend 9880 92618.
MP_IRecv 9880 92618.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.044 0.062 34.575 34.575
qs_mol_dyn_low 1 2.0 0.003 0.004 32.910 32.927
qs_forces 11 3.9 0.002 0.003 32.806 32.807
qs_energies 11 4.9 0.027 0.036 31.274 31.277
scf_env_do_scf 11 5.9 0.000 0.001 25.815 25.815
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.380 23.381
dbcsr_multiply_generic 2286 12.5 0.096 0.098 17.630 17.713
qs_scf_new_mos 108 7.5 0.001 0.001 15.808 15.822
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.808 15.821
ot_scf_mini 108 9.5 0.002 0.002 15.045 15.056
velocity_verlet 10 3.0 0.004 0.007 15.034 15.037
multiply_cannon 2286 13.5 0.191 0.194 14.187 14.863
multiply_cannon_loop 2286 14.5 0.865 0.904 13.426 14.224
ot_mini 108 10.5 0.001 0.001 9.322 9.337
qs_ot_get_derivative 108 11.5 0.001 0.001 7.811 7.822
multiply_cannon_multrec 18288 15.5 1.873 2.824 7.262 7.610
dbcsr_mm_accdrv_process 38222 16.0 5.215 6.116 5.298 6.183
rebuild_ks_matrix 119 8.3 0.000 0.000 6.106 6.121
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.105 6.121
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.401 5.415
init_scf_run 11 5.9 0.002 0.054 4.177 4.177
scf_env_initial_rho_setup 11 6.9 0.038 0.053 4.175 4.177
mp_waitall_1 158411 16.6 2.800 4.092 2.800 4.092
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.004 3.617
qs_ot_get_p 119 10.4 0.001 0.002 3.455 3.480
sum_up_and_integrate 119 10.3 0.001 0.001 3.470 3.476
integrate_v_rspace 119 11.3 0.003 0.003 3.458 3.466
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.190 3.194
calculate_rho_elec 119 8.7 0.031 0.031 3.190 3.194
calculate_first_density_matrix 1 7.0 0.000 0.000 2.930 2.970
multiply_cannon_metrocomm3 18288 15.5 0.048 0.049 1.601 2.778
init_scf_loop 11 6.9 0.000 0.000 2.417 2.418
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.031 2.343
apply_single 119 13.6 0.000 0.000 2.030 2.343
qs_ot_p2m_diag 50 11.0 0.012 0.012 2.290 2.296
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.213 2.215
make_m2s 4572 13.5 0.045 0.046 1.944 2.082
calculate_dm_sparse 119 9.5 0.000 0.001 2.027 2.038
make_images 4572 14.5 0.191 0.203 1.857 1.995
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.993 1.994
grid_integrate_task_list 119 12.3 1.811 1.913 1.811 1.913
density_rs2pw 119 9.7 0.003 0.004 1.771 1.895
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.821 1.830
acc_transpose_blocks 18288 15.5 0.079 0.081 1.726 1.802
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.747 1.756
cp_fm_diag_elpa_base 50 14.0 1.723 1.736 1.745 1.755
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.734 1.742
mp_sum_l 7287 12.8 1.171 1.639 1.171 1.639
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.624 1.634
ot_diis_step 108 11.5 0.011 0.012 1.493 1.493
prepare_preconditioner 11 7.9 0.000 0.000 1.481 1.485
make_preconditioner 11 8.9 0.000 0.000 1.481 1.485
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.361 1.418
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.362 1.366
fft3d_ps 1201 13.6 0.535 0.553 1.309 1.319
grid_collocate_task_list 119 9.7 1.231 1.314 1.231 1.314
fft_wrap_pw1pw2_140 487 12.2 0.061 0.063 1.294 1.306
potential_pw2rs 119 12.3 0.007 0.008 1.275 1.281
qs_init_subsys 1 2.0 0.161 0.564 1.261 1.262
qs_env_setup 1 3.0 0.000 0.000 1.054 1.230
qs_env_rebuild_pw_env 23 5.3 0.020 0.037 1.030 1.181
pw_env_rebuild 1 5.0 0.155 0.219 1.005 1.181
wfi_extrapolate 11 7.9 0.001 0.001 1.155 1.155
multiply_cannon_sync_h2d 18288 15.5 1.021 1.143 1.021 1.143
transfer_rs2pw 487 10.6 0.005 0.005 1.008 1.135
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.962 0.980
qs_energies_init_hamiltonians 11 5.9 0.016 0.037 0.979 0.980
make_images_data 4572 15.5 0.047 0.051 0.809 0.964
acc_transpose_blocks_kernels 18288 16.5 0.218 0.223 0.889 0.940
hybrid_alltoall_any 4725 16.4 0.058 0.119 0.705 0.877
transfer_pw2rs 487 13.2 0.004 0.004 0.812 0.814
acc_transpose_blocks_sync 54864 16.5 0.738 0.782 0.738 0.782
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.774 0.775
mp_alltoall_d11v 2130 13.8 0.665 0.755 0.665 0.755
dbcsr_complete_redistribute 329 12.2 0.284 0.330 0.676 0.746
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.671 0.732
jit_kernel_transpose 5 15.6 0.671 0.717 0.671 0.717
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.575000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=494.090909, yerr=3.553604
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 555.368448E+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 3679 72932.
MP_Allreduce 10304 342.
MP_Sync 54
MP_Alltoall 1582 2412273.
MP_SendRecv 8211 74133.
MP_ISendRecv 8211 74133.
MP_Wait 16271
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 0.081 0.130 38.941 38.942
qs_mol_dyn_low 1 2.0 0.004 0.019 37.422 37.447
qs_forces 11 3.9 0.012 0.036 36.958 36.960
qs_energies 11 4.9 0.002 0.005 35.237 35.250
scf_env_do_scf 11 5.9 0.000 0.001 29.358 29.358
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.401 26.401
dbcsr_multiply_generic 2286 12.5 0.102 0.104 20.618 20.746
qs_scf_new_mos 108 7.5 0.001 0.001 18.380 18.438
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.379 18.438
velocity_verlet 10 3.0 0.357 0.409 18.355 18.357
multiply_cannon 2286 13.5 0.215 0.223 16.824 17.734
ot_scf_mini 108 9.5 0.002 0.003 17.341 17.388
multiply_cannon_loop 2286 14.5 1.503 1.622 15.866 16.576
ot_mini 108 10.5 0.001 0.001 10.654 10.719
multiply_cannon_multrec 27432 15.5 2.595 3.331 9.576 9.876
qs_ot_get_derivative 108 11.5 0.001 0.001 8.778 8.827
dbcsr_mm_accdrv_process 47916 15.9 6.419 8.272 6.882 8.414
rebuild_ks_matrix 119 8.3 0.000 0.000 6.437 6.488
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.436 6.487
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.712 5.759
init_scf_run 11 5.9 0.002 0.038 4.452 4.452
scf_env_initial_rho_setup 11 6.9 0.031 0.084 4.450 4.452
qs_ot_get_p 119 10.4 0.001 0.002 3.825 3.900
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.271 3.662
sum_up_and_integrate 119 10.3 0.001 0.001 3.466 3.476
integrate_v_rspace 119 11.3 0.003 0.003 3.455 3.465
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.315 3.346
calculate_rho_elec 119 8.7 0.040 0.046 3.314 3.346
calculate_first_density_matrix 1 7.0 0.000 0.000 3.007 3.040
init_scf_loop 11 6.9 0.000 0.000 2.935 2.936
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.113 2.649
apply_single 119 13.6 0.000 0.000 2.113 2.649
acc_transpose_blocks 27432 15.5 0.117 0.120 2.445 2.577
mp_waitall_1 137007 16.6 1.969 2.528 1.969 2.528
make_m2s 4572 13.5 0.054 0.056 2.368 2.476
calculate_dm_sparse 119 9.5 0.000 0.000 2.351 2.411
qs_ot_p2m_diag 50 11.0 0.015 0.022 2.375 2.386
make_images 4572 14.5 0.271 0.330 2.261 2.367
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.353 2.354
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.323 2.347
mp_sum_l 7287 12.8 1.203 2.084 1.203 2.084
prepare_preconditioner 11 7.9 0.000 0.000 1.981 1.990
make_preconditioner 11 8.9 0.000 0.000 1.981 1.990
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.970 1.970
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.924 1.937
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.719 1.920
grid_integrate_task_list 119 12.3 1.828 1.905 1.828 1.905
density_rs2pw 119 9.7 0.003 0.004 1.778 1.873
ot_diis_step 108 11.5 0.012 0.012 1.834 1.835
jit_kernel_multiply 8 16.1 0.396 1.769 0.396 1.769
fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.728 1.759
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.696 1.697
cp_fm_redistribute_end 50 14.0 0.849 1.667 0.856 1.670
cp_fm_diag_elpa_base 50 14.0 0.786 1.590 0.811 1.635
multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.878 1.578
acc_transpose_blocks_sync 82296 16.5 1.394 1.504 1.394 1.504
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.444 1.458
fft_wrap_pw1pw2_140 487 12.2 0.071 0.072 1.416 1.453
fft3d_ps 1201 13.6 0.577 0.639 1.390 1.417
wfi_extrapolate 11 7.9 0.001 0.001 1.344 1.344
grid_collocate_task_list 119 9.7 1.248 1.328 1.248 1.328
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.306 1.327
potential_pw2rs 119 12.3 0.008 0.009 1.274 1.280
qs_energies_init_hamiltonians 11 5.9 0.021 0.042 1.133 1.159
qs_init_subsys 1 2.0 0.079 0.124 1.104 1.118
dbcsr_complete_redistribute 329 12.2 0.296 0.344 0.942 1.108
transfer_rs2pw 487 10.6 0.005 0.005 0.990 1.095
qs_env_setup 1 3.0 0.000 0.000 0.985 1.082
mp_alltoall_d11v 2130 13.8 0.781 1.033 0.781 1.033
make_images_data 4572 15.5 0.047 0.051 0.887 1.013
qs_env_rebuild_pw_env 23 5.3 0.001 0.001 0.909 0.985
hybrid_alltoall_any 4725 16.4 0.066 0.156 0.764 0.935
acc_transpose_blocks_kernels 27432 16.5 0.270 0.276 0.905 0.933
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.802 0.878
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.704 0.866
pw_env_rebuild 1 5.0 0.017 0.045 0.759 0.856
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.811 0.816
transfer_pw2rs 487 13.2 0.004 0.004 0.780 0.783
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.942000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.000000, yerr=3.618136
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 621.785088E+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 62672.
MP_ISend 36532 168375.
MP_IRecv 36532 168349.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3629 73907.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 3682667.
MP_SendRecv 5355 94533.
MP_ISendRecv 5355 94533.
MP_Wait 11335
MP_ISend 5200 225425.
MP_IRecv 5200 225425.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.061 0.142 30.957 30.958
qs_mol_dyn_low 1 2.0 0.003 0.004 29.287 29.359
qs_forces 11 3.9 0.008 0.014 29.192 29.193
qs_energies 11 4.9 0.011 0.023 27.485 27.493
scf_env_do_scf 11 5.9 0.000 0.001 21.886 21.887
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.407 19.407
velocity_verlet 10 3.0 0.002 0.002 14.437 14.441
dbcsr_multiply_generic 2286 12.5 0.097 0.101 13.701 13.771
qs_scf_new_mos 108 7.5 0.001 0.001 11.947 11.972
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.946 11.971
multiply_cannon 2286 13.5 0.225 0.235 11.085 11.520
ot_scf_mini 108 9.5 0.002 0.002 11.244 11.270
multiply_cannon_loop 2286 14.5 0.648 0.669 10.161 10.348
multiply_cannon_multrec 9144 15.5 1.735 1.961 6.483 6.741
ot_mini 108 10.5 0.001 0.001 6.539 6.570
rebuild_ks_matrix 119 8.3 0.000 0.000 5.889 5.913
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.888 5.913
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.262 5.285
qs_ot_get_derivative 108 11.5 0.001 0.001 5.230 5.258
dbcsr_mm_accdrv_process 12550 15.8 3.904 4.682 4.640 4.750
init_scf_run 11 5.9 0.005 0.075 4.137 4.137
scf_env_initial_rho_setup 11 6.9 0.069 0.075 4.132 4.137
sum_up_and_integrate 119 10.3 0.001 0.001 3.342 3.346
integrate_v_rspace 119 11.3 0.003 0.003 3.332 3.336
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.204 3.210
calculate_rho_elec 119 8.7 0.060 0.061 3.203 3.209
calculate_first_density_matrix 1 7.0 0.000 0.000 2.912 2.916
qs_ot_get_p 119 10.4 0.001 0.002 2.801 2.840
init_scf_loop 11 6.9 0.000 0.000 2.457 2.458
mp_waitall_1 115863 16.7 1.418 2.078 1.418 2.078
calculate_dm_sparse 119 9.5 0.000 0.000 2.039 2.058
make_m2s 4572 13.5 0.034 0.035 1.826 1.981
grid_integrate_task_list 119 12.3 1.852 1.934 1.852 1.934
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.883 1.903
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.893 1.894
make_images 4572 14.5 0.268 0.298 1.736 1.890
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.796 1.798
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.747 1.756
density_rs2pw 119 9.7 0.003 0.004 1.614 1.689
acc_transpose_blocks 9144 15.5 0.042 0.044 1.534 1.579
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.555 1.556
prepare_preconditioner 11 7.9 0.000 0.000 1.547 1.552
make_preconditioner 11 8.9 0.000 0.000 1.547 1.552
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.520 1.528
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.442 1.467
fft_wrap_pw1pw2_140 487 12.2 0.094 0.096 1.444 1.452
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.435 1.441
fft3d_ps 1201 13.6 0.638 0.653 1.360 1.369
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.353 1.365
grid_collocate_task_list 119 9.7 1.295 1.362 1.295 1.362
ot_diis_step 108 11.5 0.013 0.013 1.295 1.295
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.276 1.285
cp_fm_diag_elpa_base 50 14.0 1.249 1.265 1.275 1.283
jit_kernel_multiply 6 15.7 0.696 1.268 0.696 1.268
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.238 1.266
apply_single 119 13.6 0.000 0.000 1.238 1.266
qs_energies_init_hamiltonians 11 5.9 0.012 0.019 1.232 1.239
qs_init_subsys 1 2.0 0.267 0.576 1.199 1.199
potential_pw2rs 119 12.3 0.010 0.010 1.157 1.161
wfi_extrapolate 11 7.9 0.001 0.001 1.102 1.102
qs_env_setup 1 3.0 0.000 0.000 0.881 1.029
qs_env_rebuild_pw_env 23 5.3 0.025 0.089 0.807 1.022
hybrid_alltoall_any 4725 16.4 0.066 0.179 0.767 0.990
make_images_data 4572 15.5 0.042 0.046 0.798 0.964
mp_alltoall_d11v 2130 13.8 0.780 0.951 0.780 0.951
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.879 0.932
pw_env_rebuild 1 5.0 0.075 0.150 0.760 0.908
transfer_rs2pw 487 10.6 0.004 0.005 0.789 0.849
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.824 0.829
acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.753 0.778
dbcsr_complete_redistribute 329 12.2 0.330 0.353 0.732 0.756
cp_fm_cholesky_invert 11 10.9 0.744 0.749 0.744 0.749
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.747 0.749
acc_transpose_blocks_sync 27432 16.5 0.723 0.748 0.723 0.748
qs_env_update_s_mstruct 11 6.9 0.002 0.003 0.671 0.721
mp_allgather_i34 2286 14.5 0.239 0.673 0.239 0.673
transfer_pw2rs 487 13.2 0.003 0.004 0.659 0.661
jit_kernel_transpose 5 15.6 0.635 0.659 0.635 0.659
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.351 0.659
multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.288 0.649
mp_alltoall_z22v 1201 15.6 0.596 0.629 0.596 0.629
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.958000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=589.454545, yerr=5.382862
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 773.095424E+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 3629 74142.
MP_Allreduce 10154 429.
MP_Sync 54
MP_Alltoall 1582 7383731.
MP_SendRecv 2499 189067.
MP_ISendRecv 2499 189067.
MP_Wait 6399
MP_ISend 3120 546875.
MP_IRecv 3120 546875.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.053 0.061 43.531 43.532
qs_mol_dyn_low 1 2.0 0.003 0.006 42.961 42.968
qs_forces 11 3.9 0.007 0.009 42.564 42.565
qs_energies 11 4.9 0.001 0.001 40.561 40.565
scf_env_do_scf 11 5.9 0.000 0.001 32.824 32.824
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.824 26.825
velocity_verlet 10 3.0 0.128 0.131 22.568 22.600
dbcsr_multiply_generic 2286 12.5 0.109 0.110 20.471 20.741
qs_scf_new_mos 108 7.5 0.001 0.001 17.600 17.702
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.600 17.701
multiply_cannon 2286 13.5 0.293 0.302 16.350 17.180
ot_scf_mini 108 9.5 0.002 0.002 16.438 16.541
multiply_cannon_loop 2286 14.5 0.869 0.905 15.091 15.843
ot_mini 108 10.5 0.001 0.001 10.105 10.225
multiply_cannon_multrec 9144 15.5 3.511 4.893 9.466 9.672
qs_ot_get_derivative 108 11.5 0.001 0.001 8.035 8.137
rebuild_ks_matrix 119 8.3 0.000 0.000 7.006 7.151
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.006 7.150
dbcsr_mm_accdrv_process 12550 15.8 4.618 6.089 5.824 7.012
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.322 6.453
init_scf_loop 11 6.9 0.000 0.000 5.972 5.973
init_scf_run 11 5.9 0.000 0.001 5.036 5.036
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.036 5.036
prepare_preconditioner 11 7.9 0.000 0.000 4.978 4.992
make_preconditioner 11 8.9 0.000 0.000 4.978 4.992
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.997 4.879
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.927 3.932
calculate_rho_elec 119 8.7 0.118 0.122 3.927 3.931
sum_up_and_integrate 119 10.3 0.001 0.001 3.684 3.691
integrate_v_rspace 119 11.3 0.004 0.004 3.674 3.681
calculate_first_density_matrix 1 7.0 0.000 0.000 3.576 3.578
qs_ot_get_p 119 10.4 0.023 0.023 3.407 3.550
mp_waitall_1 94719 16.7 2.605 3.492 2.605 3.492
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.872 3.276
cp_fm_upper_to_full 72 14.2 2.101 2.990 2.101 2.990
calculate_dm_sparse 119 9.5 0.000 0.000 2.704 2.720
make_m2s 4572 13.5 0.038 0.038 2.465 2.620
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.578 2.579
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.231 2.579
apply_single 119 13.6 0.000 0.000 2.231 2.579
make_images 4572 14.5 0.350 0.381 2.343 2.497
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.425 2.427
fft_wrap_pw1pw2 1201 11.6 0.014 0.014 2.379 2.384
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.276 2.340
multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.470 2.264
acc_transpose_blocks 9144 15.5 0.044 0.045 2.214 2.261
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.074 2.126
grid_integrate_task_list 119 12.3 2.073 2.109 2.073 2.109
dbcsr_complete_redistribute 329 12.2 0.271 0.277 1.559 2.104
ot_diis_step 108 11.5 0.014 0.014 2.042 2.042
fft_wrap_pw1pw2_140 487 12.2 0.179 0.180 2.022 2.030
density_rs2pw 119 9.7 0.003 0.003 1.957 1.968
qs_ot_p2m_diag 50 11.0 0.042 0.043 1.962 1.964
mp_sum_l 7287 12.8 1.103 1.887 1.103 1.887
fft3d_ps 1201 13.6 0.861 0.879 1.831 1.835
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.233 1.788
qs_env_update_s_mstruct 11 6.9 0.020 0.052 1.718 1.748
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.701 1.708
mp_alltoall_i22 627 13.8 0.980 1.618 0.980 1.618
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.608 1.608
jit_kernel_multiply 6 15.5 1.177 1.561 1.177 1.561
grid_collocate_task_list 119 9.7 1.516 1.533 1.516 1.533
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.975 1.529
wfi_extrapolate 11 7.9 0.001 0.001 1.401 1.401
hybrid_alltoall_any 4725 16.4 0.090 0.151 1.151 1.391
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.321 1.340
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.308 1.308
cp_fm_diag_elpa_base 50 14.0 1.220 1.234 1.306 1.306
make_images_data 4572 15.5 0.046 0.049 1.094 1.298
mp_alltoall_d11v 2130 13.8 1.204 1.242 1.204 1.242
potential_pw2rs 119 12.3 0.013 0.014 1.198 1.200
acc_transpose_blocks_sync 27432 16.5 1.113 1.173 1.113 1.173
cp_fm_cholesky_invert 11 10.9 1.129 1.136 1.129 1.136
acc_transpose_blocks_kernels 9144 16.5 0.119 0.121 1.041 1.055
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.001 1.046
transfer_rs2pw 487 10.6 0.005 0.005 0.960 0.986
qs_create_task_list 11 7.9 0.001 0.001 0.927 0.937
generate_qs_task_list 11 8.9 0.369 0.387 0.927 0.937
jit_kernel_transpose 5 15.6 0.921 0.936 0.921 0.936
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.894 0.907
copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.733 0.873
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.532000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=727.181818, yerr=12.626222
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 497.680384E+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 3528 76079.
MP_Allreduce 9920 483.
MP_Sync 52
MP_Alltoall 1938 1071797.
MP_SendRecv 20900 9096.
MP_ISendRecv 20900 9096.
MP_Wait 37268
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 0.060 0.178 86.962 86.992
qs_mol_dyn_low 1 2.0 0.025 0.176 85.992 86.002
qs_forces 11 3.9 0.018 0.021 85.854 85.874
qs_energies 11 4.9 0.001 0.002 82.999 83.038
scf_env_do_scf 11 5.9 0.000 0.001 71.936 71.937
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.688 66.689
dbcsr_multiply_generic 2055 12.4 0.108 0.111 54.328 54.623
qs_scf_new_mos 99 7.5 0.000 0.001 49.950 50.106
qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.949 50.105
ot_scf_mini 99 9.5 0.002 0.002 47.472 47.601
multiply_cannon 2055 13.4 0.174 0.180 44.465 45.609
multiply_cannon_loop 2055 14.4 1.831 1.910 43.552 44.739
velocity_verlet 10 3.0 0.007 0.037 43.147 43.149
ot_mini 99 10.5 0.001 0.001 28.574 28.694
qs_ot_get_derivative 99 11.5 0.001 0.001 21.606 21.729
multiply_cannon_multrec 49320 15.4 11.059 11.854 18.108 19.137
rebuild_ks_matrix 110 8.3 0.000 0.000 14.343 14.482
qs_ks_build_kohn_sham_matrix 110 9.3 0.010 0.011 14.342 14.481
mp_waitall_1 220248 16.4 12.019 13.223 12.019 13.223
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.593 12.717
qs_ot_get_p 110 10.4 0.001 0.001 10.176 10.336
multiply_cannon_sync_h2d 49320 15.4 9.294 9.993 9.294 9.993
init_scf_run 11 5.9 0.000 0.001 8.872 8.872
scf_env_initial_rho_setup 11 6.9 0.005 0.012 8.872 8.872
multiply_cannon_metrocomm3 49320 15.4 0.081 0.086 7.322 8.601
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.827 8.369
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.223 7.782
apply_single 110 13.6 0.000 0.001 7.223 7.781
dbcsr_mm_accdrv_process 87628 16.1 3.219 3.444 6.923 7.529
sum_up_and_integrate 110 10.3 0.002 0.003 6.776 6.789
integrate_v_rspace 110 11.3 0.003 0.003 6.751 6.770
qs_ot_p2m_diag 48 11.0 0.012 0.018 6.719 6.766
mp_sum_l 6594 12.7 5.826 6.717 5.826 6.717
ot_diis_step 99 11.5 0.005 0.006 6.632 6.632
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.532 6.625
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.088 6.270
calculate_rho_elec 110 8.6 0.020 0.024 6.088 6.270
cp_dbcsr_syevd 48 12.0 0.003 0.003 5.739 5.739
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.275 5.276
cp_fm_redistribute_end 48 14.0 2.678 5.250 2.687 5.254
init_scf_loop 11 6.9 0.000 0.000 5.218 5.218
cp_fm_diag_elpa_base 48 14.0 2.556 5.142 2.564 5.156
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.121 5.124
calculate_first_density_matrix 1 7.0 0.000 0.000 4.810 4.819
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.250 4.306
calculate_dm_sparse 110 9.5 0.001 0.001 3.924 4.051
make_m2s 4110 13.4 0.061 0.065 3.895 4.013
multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.918 3.964
wfi_extrapolate 11 7.9 0.001 0.001 3.956 3.956
make_images 4110 14.4 0.177 0.190 3.798 3.921
jit_kernel_multiply 13 15.9 3.420 3.646 3.420 3.646
qs_ot_get_orbitals 99 10.5 0.001 0.001 3.452 3.524
grid_integrate_task_list 110 12.3 3.240 3.400 3.240 3.400
acc_transpose_blocks 49320 15.4 0.215 0.230 2.782 3.322
density_rs2pw 110 9.6 0.004 0.004 3.077 3.265
prepare_preconditioner 11 7.9 0.000 0.000 3.014 3.035
make_preconditioner 11 8.9 0.000 0.000 3.014 3.035
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.760 2.802
mp_alltoall_d11v 2046 13.8 2.224 2.744 2.224 2.744
fft_wrap_pw1pw2 1111 11.6 0.014 0.018 2.572 2.631
potential_pw2rs 110 12.3 0.006 0.006 2.391 2.404
grid_collocate_task_list 110 9.6 2.157 2.263 2.157 2.263
fft_wrap_pw1pw2_140 451 12.1 0.092 0.099 2.194 2.257
mp_sum_d 3893 11.9 1.647 2.216 1.647 2.216
transfer_rs2pw 451 10.6 0.006 0.007 1.923 2.174
fft3d_ps 1111 13.6 0.733 0.819 2.112 2.162
mp_waitany 14300 13.8 1.903 2.078 1.903 2.078
make_images_data 4110 15.4 0.043 0.047 1.767 1.929
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.887 1.914
hybrid_alltoall_any 4261 16.3 0.084 0.482 1.526 1.813
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.735 1.762
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=86.992000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.909091, yerr=3.058655
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 589.955072E+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 3528 76294.
MP_Allreduce 9919 558.
MP_Sync 52
MP_Alltoall 1717 2272043.
MP_SendRecv 10340 26400.
MP_ISendRecv 10340 26400.
MP_Wait 22352
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 0.110 0.200 72.660 72.667
qs_mol_dyn_low 1 2.0 0.014 0.037 70.995 71.019
qs_forces 11 3.9 0.003 0.004 70.802 70.818
qs_energies 11 4.9 0.010 0.030 67.473 67.491
scf_env_do_scf 11 5.9 0.000 0.001 56.394 56.395
scf_env_do_scf_inner_loop 99 6.5 0.004 0.015 49.359 49.359
dbcsr_multiply_generic 2055 12.4 0.419 0.430 39.945 40.122
velocity_verlet 10 3.0 0.027 0.077 35.342 35.358
multiply_cannon 2055 13.4 0.223 0.244 32.957 34.117
qs_scf_new_mos 99 7.5 0.001 0.001 33.632 33.749
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.632 33.748
multiply_cannon_loop 2055 14.4 1.161 1.185 31.811 32.736
ot_scf_mini 99 9.5 0.003 0.003 31.957 32.079
ot_mini 99 10.5 0.001 0.001 18.763 18.899
multiply_cannon_multrec 24660 15.4 6.939 8.632 15.235 17.182
rebuild_ks_matrix 110 8.3 0.000 0.001 13.565 13.700
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 13.565 13.700
qs_ot_get_derivative 99 11.5 0.001 0.001 13.008 13.131
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.938 12.061
mp_waitall_1 176588 16.5 7.813 10.059 7.813 10.059
dbcsr_mm_accdrv_process 52282 16.1 6.325 7.507 8.127 8.459
multiply_cannon_metrocomm3 24660 15.4 0.073 0.074 5.336 8.353
init_scf_run 11 5.9 0.001 0.024 8.258 8.259
scf_env_initial_rho_setup 11 6.9 0.022 0.091 8.257 8.258
multiply_cannon_sync_h2d 24660 15.4 6.387 7.438 6.387 7.438
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.445 7.045
apply_single 110 13.6 0.000 0.001 6.445 7.045
init_scf_loop 11 6.9 0.000 0.000 6.993 6.994
qs_ot_get_p 110 10.4 0.030 0.054 6.628 6.781
sum_up_and_integrate 110 10.3 0.001 0.003 6.258 6.271
integrate_v_rspace 110 11.3 0.003 0.003 6.231 6.246
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.886 5.902
calculate_rho_elec 110 8.6 0.078 0.202 5.885 5.901
ot_diis_step 99 11.5 0.010 0.010 5.708 5.708
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.815 5.544
prepare_preconditioner 11 7.9 0.000 0.000 4.861 4.888
make_preconditioner 11 8.9 0.000 0.000 4.861 4.888
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 4.781 4.782
qs_ot_p2m_diag 48 11.0 0.028 0.043 4.663 4.684
make_full_inverse_cholesky 11 9.9 0.000 0.000 4.495 4.597
calculate_first_density_matrix 1 7.0 0.000 0.001 4.560 4.584
make_m2s 4110 13.4 0.057 0.060 4.253 4.569
make_images 4110 14.4 0.403 0.458 4.140 4.451
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.278 4.317
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.202 4.203
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.653 3.653
cp_fm_redistribute_end 48 14.0 1.841 3.625 1.847 3.628
cp_fm_diag_elpa_base 48 14.0 1.719 3.488 1.775 3.571
wfi_extrapolate 11 7.9 0.001 0.001 3.428 3.428
calculate_dm_sparse 110 9.5 0.001 0.001 3.324 3.354
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.287 3.351
grid_integrate_task_list 110 12.3 3.168 3.340 3.168 3.340
fft_wrap_pw1pw2 1111 11.6 0.014 0.016 3.101 3.254
density_rs2pw 110 9.6 0.004 0.004 2.939 3.151
jit_kernel_multiply 9 16.3 1.433 2.912 1.433 2.912
fft_wrap_pw1pw2_140 451 12.1 0.112 0.132 2.631 2.781
make_images_data 4110 15.4 0.048 0.053 2.280 2.622
fft3d_ps 1111 13.6 1.070 1.278 2.476 2.606
hybrid_alltoall_any 4261 16.3 0.105 0.447 1.986 2.567
mp_sum_l 6594 12.7 1.856 2.447 1.856 2.447
cp_fm_cholesky_invert 11 10.9 2.371 2.386 2.371 2.386
grid_collocate_task_list 110 9.6 2.168 2.341 2.168 2.341
qs_energies_init_hamiltonians 11 5.9 0.017 0.031 2.282 2.300
mp_alltoall_d11v 2046 13.8 1.995 2.278 1.995 2.278
acc_transpose_blocks 24660 15.4 0.115 0.119 2.225 2.269
potential_pw2rs 110 12.3 0.008 0.009 2.139 2.151
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.984 1.997
multiply_cannon_metrocomm4 22605 15.4 0.079 0.083 0.782 1.904
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.885 1.899
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.788 1.800
transfer_rs2pw 451 10.6 0.007 0.007 1.539 1.755
mp_irecv_dv 57340 16.2 0.649 1.676 0.649 1.676
mp_sum_d 3893 11.9 1.157 1.597 1.157 1.597
dbcsr_complete_redistribute 325 12.2 0.292 0.423 1.311 1.498
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.006 1.392 1.498
mp_allgather_i34 2055 14.4 0.443 1.464 0.443 1.464
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=72.667000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.363636, yerr=7.010028
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 664.715264E+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 3480 77281.
MP_Allreduce 9774 562.
MP_Sync 52
MP_Alltoall 1496 4511006.
MP_SendRecv 6820 27424.
MP_ISendRecv 6820 27424.
MP_Wait 25498
MP_ISend 17072 115022.
MP_IRecv 17072 115022.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.044 0.088 61.427 61.428
qs_mol_dyn_low 1 2.0 0.009 0.052 61.024 61.060
qs_forces 11 3.9 0.003 0.003 60.867 60.868
qs_energies 11 4.9 0.017 0.028 57.702 57.706
scf_env_do_scf 11 5.9 0.001 0.001 47.808 47.808
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.315 40.315
velocity_verlet 10 3.0 0.006 0.036 31.324 31.332
dbcsr_multiply_generic 2055 12.4 0.111 0.116 30.904 31.131
qs_scf_new_mos 99 7.5 0.001 0.001 25.914 26.016
qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.913 26.016
multiply_cannon 2055 13.4 0.210 0.219 24.233 25.627
ot_scf_mini 99 9.5 0.002 0.003 24.643 24.757
multiply_cannon_loop 2055 14.4 0.820 0.844 23.067 24.271
ot_mini 99 10.5 0.001 0.001 14.427 14.542
multiply_cannon_multrec 16440 15.4 3.690 5.098 10.944 12.351
rebuild_ks_matrix 110 8.3 0.000 0.000 12.158 12.290
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.157 12.289
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.722 10.841
mp_waitall_1 139946 16.5 7.278 10.212 7.278 10.212
qs_ot_get_derivative 99 11.5 0.001 0.001 10.007 10.124
init_scf_loop 11 6.9 0.000 0.000 7.457 7.458
multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.584 7.445
dbcsr_mm_accdrv_process 34862 16.1 6.409 6.856 7.098 7.381
init_scf_run 11 5.9 0.000 0.001 7.048 7.048
scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.048 7.048
sum_up_and_integrate 110 10.3 0.001 0.002 6.174 6.187
integrate_v_rspace 110 11.3 0.003 0.003 6.148 6.162
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.128 5.773
apply_single 110 13.6 0.000 0.000 5.127 5.773
prepare_preconditioner 11 7.9 0.000 0.000 5.650 5.667
make_preconditioner 11 8.9 0.000 0.000 5.650 5.667
qs_ot_get_p 110 10.4 0.001 0.004 5.389 5.528
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.510 5.519
calculate_rho_elec 110 8.6 0.058 0.058 5.509 5.518
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.100 5.358
make_m2s 4110 13.4 0.050 0.052 4.358 4.704
make_images 4110 14.4 0.397 0.518 4.242 4.588
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.530 4.379
ot_diis_step 99 11.5 0.011 0.011 4.377 4.377
calculate_first_density_matrix 1 7.0 0.000 0.000 4.065 4.066
multiply_cannon_sync_h2d 16440 15.4 3.262 3.834 3.262 3.834
qs_ot_p2m_diag 48 11.0 0.042 0.044 3.736 3.741
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.472 3.473
calculate_dm_sparse 110 9.5 0.001 0.001 3.367 3.403
grid_integrate_task_list 110 12.3 3.197 3.386 3.197 3.386
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.365 3.366
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.106 3.154
fft_wrap_pw1pw2 1111 11.6 0.013 0.017 3.066 3.073
density_rs2pw 110 9.6 0.004 0.004 2.732 2.931
wfi_extrapolate 11 7.9 0.001 0.001 2.892 2.892
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.811 2.822
cp_fm_diag_elpa_base 48 14.0 2.770 2.785 2.810 2.821
make_images_data 4110 15.4 0.045 0.050 2.342 2.792
hybrid_alltoall_any 4261 16.3 0.109 0.383 2.092 2.679
fft_wrap_pw1pw2_140 451 12.1 0.127 0.131 2.629 2.640
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.500 2.569
mp_sum_l 6594 12.7 1.712 2.495 1.712 2.495
acc_transpose_blocks 16440 15.4 0.077 0.079 1.841 2.446
multiply_cannon_metrocomm4 14385 15.4 0.048 0.054 0.872 2.433
fft3d_ps 1111 13.6 1.088 1.108 2.379 2.393
cp_fm_cholesky_invert 11 10.9 2.358 2.370 2.358 2.370
grid_collocate_task_list 110 9.6 2.219 2.343 2.219 2.343
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.286 2.300
mp_irecv_dv 48980 15.7 0.796 2.295 0.796 2.295
mp_alltoall_d11v 2046 13.8 1.862 2.165 1.862 2.165
potential_pw2rs 110 12.3 0.010 0.010 2.013 2.017
qs_energies_init_hamiltonians 11 5.9 0.003 0.010 1.991 1.992
dbcsr_complete_redistribute 325 12.2 0.300 0.366 1.380 1.688
acc_transpose_blocks_kernels 16440 16.4 0.218 0.222 1.048 1.653
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.634 1.647
transfer_rs2pw 451 10.6 0.005 0.006 1.276 1.487
build_core_hamiltonian_matrix_ 11 4.9 0.002 0.012 1.382 1.485
mp_allgather_i34 2055 14.4 0.481 1.456 0.481 1.456
jit_kernel_transpose 5 15.6 0.831 1.434 0.831 1.434
mp_waitany 17072 13.8 1.143 1.390 1.143 1.390
cp_fm_cholesky_decompose 22 10.9 1.324 1.358 1.324 1.358
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.283 1.293
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.428000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.181818, yerr=7.493248
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 743.194624E+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 3480 77279.
MP_Allreduce 9774 603.
MP_Sync 52
MP_Alltoall 1496 5863162.
MP_SendRecv 5060 43184.
MP_ISendRecv 5060 43184.
MP_Wait 20042
MP_ISend 13376 163145.
MP_IRecv 13376 163145.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.031 0.058 65.255 65.255
qs_mol_dyn_low 1 2.0 0.003 0.004 64.686 64.698
qs_forces 11 3.9 0.016 0.017 64.009 64.009
qs_energies 11 4.9 0.001 0.001 60.622 60.630
scf_env_do_scf 11 5.9 0.000 0.001 51.429 51.435
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.138 42.139
velocity_verlet 10 3.0 0.002 0.002 35.323 35.351
dbcsr_multiply_generic 2055 12.4 0.119 0.123 31.673 31.952
qs_scf_new_mos 99 7.5 0.001 0.001 27.812 27.941
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.812 27.941
ot_scf_mini 99 9.5 0.002 0.003 26.116 26.235
multiply_cannon 2055 13.4 0.237 0.258 24.523 25.627
multiply_cannon_loop 2055 14.4 1.395 1.490 23.164 23.942
ot_mini 99 10.5 0.001 0.001 15.271 15.424
multiply_cannon_multrec 24660 15.4 4.168 7.340 13.707 14.819
rebuild_ks_matrix 110 8.3 0.000 0.000 11.879 11.991
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.878 11.990
qs_ot_get_derivative 99 11.5 0.001 0.001 11.074 11.196
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.505 10.613
dbcsr_mm_accdrv_process 52304 16.0 8.148 9.851 9.384 10.424
init_scf_loop 11 6.9 0.000 0.000 9.252 9.252
prepare_preconditioner 11 7.9 0.000 0.000 7.482 7.498
make_preconditioner 11 8.9 0.000 0.000 7.482 7.498
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.324 7.132
init_scf_run 11 5.9 0.000 0.001 6.477 6.477
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.476 6.477
mp_waitall_1 121746 16.5 4.209 6.162 4.209 6.162
sum_up_and_integrate 110 10.3 0.001 0.002 6.066 6.078
integrate_v_rspace 110 11.3 0.003 0.003 6.040 6.052
qs_ot_get_p 110 10.4 0.013 0.031 5.744 5.910
make_m2s 4110 13.4 0.059 0.061 5.444 5.739
make_images 4110 14.4 0.574 0.695 5.305 5.595
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.586 5.595
calculate_rho_elec 110 8.6 0.077 0.081 5.585 5.595
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.059 4.158
apply_single 110 13.6 0.000 0.001 4.059 4.158
ot_diis_step 99 11.5 0.011 0.011 4.156 4.156
qs_ot_p2m_diag 48 11.0 0.054 0.063 3.854 3.870
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.536 3.594
calculate_first_density_matrix 1 7.0 0.000 0.000 3.465 3.468
grid_integrate_task_list 110 12.3 3.280 3.450 3.280 3.450
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.359 3.424
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.317 3.318
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.293 3.293
fft_wrap_pw1pw2 1111 11.6 0.013 0.017 3.169 3.195
multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.390 3.133
calculate_dm_sparse 110 9.5 0.001 0.001 3.057 3.086
make_images_data 4110 15.4 0.048 0.053 2.686 3.010
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.925 2.965
density_rs2pw 110 9.6 0.003 0.004 2.713 2.951
hybrid_alltoall_any 4261 16.3 0.121 0.458 2.241 2.933
cp_fm_upper_to_full 70 14.2 2.063 2.917 2.063 2.917
wfi_extrapolate 11 7.9 0.001 0.001 2.913 2.913
acc_transpose_blocks 24660 15.4 0.110 0.113 2.725 2.886
dbcsr_complete_redistribute 325 12.2 0.392 0.455 2.084 2.782
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.745 2.756
cp_fm_diag_elpa_base 48 14.0 2.681 2.706 2.742 2.752
fft_wrap_pw1pw2_140 451 12.1 0.146 0.149 2.705 2.732
multiply_cannon_sync_h2d 24660 15.4 2.366 2.530 2.366 2.530
fft3d_ps 1111 13.6 1.129 1.172 2.437 2.454
cp_fm_cholesky_invert 11 10.9 2.432 2.442 2.432 2.442
grid_collocate_task_list 110 9.6 2.262 2.380 2.262 2.380
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.565 2.248
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.236 2.240
jit_kernel_multiply 8 15.6 0.887 2.072 0.887 2.072
mp_alltoall_d11v 2046 13.8 1.815 1.977 1.815 1.977
potential_pw2rs 110 12.3 0.012 0.013 1.883 1.886
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.811 1.841
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.149 1.813
mp_alltoall_i22 605 13.7 1.034 1.765 1.034 1.765
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.617 1.713
mp_sum_l 6594 12.7 1.009 1.709 1.009 1.709
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.620 1.631
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.609 1.630
mp_allgather_i34 2055 14.4 0.453 1.549 0.453 1.549
acc_transpose_blocks_sync 73980 16.4 1.384 1.517 1.384 1.517
multiply_cannon_metrocomm4 20550 15.4 0.059 0.063 0.880 1.461
transfer_rs2pw 451 10.6 0.005 0.006 1.180 1.437
cp_fm_cholesky_decompose 22 10.9 1.364 1.412 1.364 1.412
mp_irecv_dv 62702 16.1 0.775 1.383 0.775 1.383
mp_waitany 13376 13.8 1.028 1.344 1.028 1.344
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.255000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=701.454545, yerr=11.896246
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 851.120128E+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 258767.
MP_ISend 32836 654203.
MP_IRecv 32836 654587.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3480 77277.
MP_Allreduce 9774 644.
MP_Sync 52
MP_Alltoall 1496 8504061.
MP_SendRecv 3300 54848.
MP_ISendRecv 3300 54848.
MP_Wait 13926
MP_ISend 9240 278857.
MP_IRecv 9240 278857.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.035 0.082 55.666 55.667
qs_mol_dyn_low 1 2.0 0.003 0.004 55.323 55.342
qs_forces 11 3.9 0.003 0.003 54.964 54.965
qs_energies 11 4.9 0.001 0.002 51.338 51.344
scf_env_do_scf 11 5.9 0.000 0.001 41.948 41.948
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.881 34.882
velocity_verlet 10 3.0 0.047 0.057 30.380 30.401
dbcsr_multiply_generic 2055 12.4 0.129 0.183 23.836 24.020
qs_scf_new_mos 99 7.5 0.001 0.001 20.667 20.713
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.667 20.712
multiply_cannon 2055 13.4 0.239 0.245 18.179 19.546
ot_scf_mini 99 9.5 0.002 0.002 19.414 19.439
multiply_cannon_loop 2055 14.4 0.607 0.629 16.904 17.289
rebuild_ks_matrix 110 8.3 0.000 0.000 11.484 11.521
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.012 11.483 11.521
ot_mini 99 10.5 0.001 0.001 10.733 10.749
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.217 10.252
multiply_cannon_multrec 8220 15.4 3.181 4.289 8.029 8.925
mp_waitall_1 103326 16.6 5.850 7.408 5.850 7.408
qs_ot_get_derivative 99 11.5 0.001 0.001 7.050 7.076
init_scf_loop 11 6.9 0.000 0.000 7.020 7.021
init_scf_run 11 5.9 0.000 0.001 6.286 6.286
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.286 6.286
sum_up_and_integrate 110 10.3 0.001 0.002 6.020 6.033
integrate_v_rspace 110 11.3 0.003 0.003 5.993 6.006
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.719 5.732
calculate_rho_elec 110 8.6 0.115 0.116 5.718 5.732
dbcsr_mm_accdrv_process 17442 15.9 3.120 4.111 4.708 5.603
prepare_preconditioner 11 7.9 0.000 0.000 5.393 5.397
make_preconditioner 11 8.9 0.000 0.000 5.393 5.397
make_full_inverse_cholesky 11 9.9 0.000 0.000 4.998 5.073
qs_ot_get_p 110 10.4 0.002 0.002 4.726 4.746
multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 2.991 4.607
make_m2s 4110 13.4 0.038 0.039 4.258 4.547
make_images 4110 14.4 0.643 0.707 4.128 4.418
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.723 3.781
apply_single 110 13.6 0.000 0.000 3.722 3.781
calculate_first_density_matrix 1 7.0 0.000 0.000 3.683 3.685
ot_diis_step 99 11.5 0.012 0.014 3.661 3.662
grid_integrate_task_list 110 12.3 3.373 3.518 3.373 3.518
qs_ot_p2m_diag 48 11.0 0.081 0.085 3.352 3.357
fft_wrap_pw1pw2 1111 11.6 0.014 0.016 3.319 3.325
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.075 3.076
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.015 3.016
fft_wrap_pw1pw2_140 451 12.1 0.192 0.196 2.863 2.871
density_rs2pw 110 9.6 0.004 0.004 2.679 2.822
hybrid_alltoall_any 4261 16.3 0.200 0.849 2.282 2.745
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.699 2.711
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.671 2.672
make_images_data 4110 15.4 0.041 0.047 2.264 2.636
calculate_dm_sparse 110 9.5 0.001 0.001 2.541 2.585
cp_fm_cholesky_invert 11 10.9 2.557 2.565 2.557 2.565
wfi_extrapolate 11 7.9 0.001 0.001 2.509 2.510
fft3d_ps 1111 13.6 1.270 1.277 2.478 2.489
multiply_cannon_sync_h2d 8220 15.4 2.378 2.486 2.378 2.486
grid_collocate_task_list 110 9.6 2.367 2.478 2.367 2.478
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.432 2.440
cp_fm_diag_elpa_base 48 14.0 2.377 2.400 2.430 2.438
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.015 2.047
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 1.991
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.917 1.937
mp_alltoall_d11v 2046 13.8 1.754 1.905 1.754 1.905
potential_pw2rs 110 12.3 0.015 0.015 1.823 1.826
jit_kernel_multiply 8 15.5 1.267 1.785 1.267 1.785
qs_env_update_s_mstruct 11 6.9 0.021 0.038 1.499 1.619
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.598 1.602
mp_allgather_i34 2055 14.4 0.443 1.544 0.443 1.544
dbcsr_complete_redistribute 325 12.2 0.528 0.562 1.428 1.515
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.491 1.502
acc_transpose_blocks 8220 15.4 0.039 0.041 1.441 1.478
cp_fm_cholesky_decompose 22 10.9 1.419 1.438 1.419 1.438
make_basis_sm 11 9.8 0.000 0.000 1.428 1.430
qs_create_task_list 11 7.9 0.000 0.001 1.204 1.304
generate_qs_task_list 11 8.9 0.375 0.443 1.204 1.303
transfer_rs2pw 451 10.6 0.005 0.006 1.112 1.269
parallel_gemm_fm 81 9.0 0.000 0.000 1.231 1.232
parallel_gemm_fm_cosma 81 10.0 1.230 1.232 1.230 1.232
mp_waitany 9240 13.8 1.040 1.213 1.040 1.213
copy_dbcsr_to_fm 151 11.3 0.002 0.003 1.188 1.210
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.667000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=805.272727, yerr=9.323391
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 1.341882E+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 3469 77990.
MP_Allreduce 9752 812.
MP_Sync 52
MP_Alltoall 1474 16505187.
MP_SendRecv 2310 360267.
MP_ISendRecv 2310 360267.
MP_Wait 5214
MP_ISend 2420 1187840.
MP_IRecv 2420 1187840.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.032 0.060 81.222 81.222
qs_mol_dyn_low 1 2.0 0.003 0.003 80.610 80.622
qs_forces 11 3.9 0.003 0.003 80.541 80.542
qs_energies 11 4.9 0.001 0.001 76.413 76.415
scf_env_do_scf 11 5.9 0.000 0.001 65.656 65.656
velocity_verlet 10 3.0 0.002 0.002 48.456 48.462
scf_env_do_scf_inner_loop 99 6.5 0.015 0.029 44.633 44.635
dbcsr_multiply_generic 2055 12.4 0.122 0.127 31.036 31.119
qs_scf_new_mos 99 7.5 0.001 0.001 27.632 27.681
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.631 27.681
ot_scf_mini 99 9.5 0.002 0.002 25.814 25.854
multiply_cannon 2055 13.4 0.336 0.356 23.496 24.283
multiply_cannon_loop 2055 14.4 0.837 0.912 21.651 22.056
init_scf_loop 11 6.9 0.000 0.000 20.951 20.956
prepare_preconditioner 11 7.9 0.000 0.000 18.598 18.605
make_preconditioner 11 8.9 0.000 0.000 18.598 18.605
make_full_inverse_cholesky 11 9.9 0.000 0.000 14.592 18.101
ot_mini 99 10.5 0.001 0.001 14.858 14.890
rebuild_ks_matrix 110 8.3 0.000 0.001 13.476 13.520
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.476 13.520
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.235 12.276
cp_fm_upper_to_full 70 14.2 8.316 11.926 8.316 11.926
multiply_cannon_multrec 8220 15.4 4.171 4.302 10.335 10.581
qs_ot_get_derivative 99 11.5 0.001 0.001 10.141 10.180
mp_waitall_1 84994 16.7 8.067 8.876 8.067 8.876
dbcsr_complete_redistribute 325 12.2 0.929 0.959 5.545 7.686
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.843 6.882
calculate_rho_elec 110 8.6 0.227 0.227 6.842 6.881
copy_fm_to_dbcsr 174 11.2 0.001 0.001 4.542 6.675
sum_up_and_integrate 110 10.3 0.002 0.002 6.606 6.619
integrate_v_rspace 110 11.3 0.004 0.004 6.578 6.590
init_scf_run 11 5.9 0.000 0.001 6.440 6.440
scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.440 6.440
dbcsr_mm_accdrv_process 11614 15.7 4.001 4.461 6.015 6.331
make_m2s 4110 13.4 0.044 0.044 5.660 6.168
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 3.990 6.102
make_images 4110 14.4 0.882 0.929 5.471 5.978
qs_ot_get_p 110 10.4 0.278 0.280 5.940 5.978
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.184 5.816
mp_alltoall_i22 605 13.7 3.614 5.755 3.614 5.755
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.892 5.604
apply_single 110 13.6 0.000 0.000 4.892 5.604
ot_diis_step 99 11.5 0.015 0.015 4.694 4.694
fft_wrap_pw1pw2 1111 11.6 0.016 0.016 4.486 4.491
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.499 3.989
fft_wrap_pw1pw2_140 451 12.1 0.363 0.364 3.913 3.923
qs_ot_p2m_diag 48 11.0 0.151 0.155 3.795 3.803
cp_fm_cholesky_invert 11 10.9 3.791 3.800 3.791 3.800
hybrid_alltoall_any 4261 16.3 0.265 0.576 3.010 3.769
grid_integrate_task_list 110 12.3 3.683 3.757 3.683 3.757
qs_energies_init_hamiltonians 11 5.9 0.033 0.042 3.726 3.726
make_images_data 4110 15.4 0.044 0.048 3.023 3.665
calculate_dm_sparse 110 9.5 0.001 0.001 3.340 3.362
fft3d_ps 1111 13.6 1.829 1.844 3.345 3.353
density_rs2pw 110 9.6 0.004 0.004 3.301 3.313
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.276 3.276
wfi_extrapolate 11 7.9 0.001 0.001 3.202 3.202
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.152 3.154
multiply_cannon_sync_h2d 8220 15.4 3.122 3.149 3.122 3.149
calculate_first_density_matrix 1 7.0 0.000 0.000 3.127 3.128
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.686 2.705
grid_collocate_task_list 110 9.6 2.672 2.683 2.672 2.683
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.676 2.677
cp_fm_diag_elpa_base 48 14.0 2.378 2.454 2.674 2.675
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.648 2.657
qs_env_update_s_mstruct 11 6.9 0.012 0.022 2.209 2.256
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.123 2.215
jit_kernel_multiply 10 15.3 1.817 2.152 1.817 2.152
potential_pw2rs 110 12.3 0.021 0.021 2.136 2.143
mp_alltoall_d11v 2046 13.8 2.067 2.121 2.067 2.121
qs_create_task_list 11 7.9 0.000 0.001 1.886 1.932
generate_qs_task_list 11 8.9 0.732 0.788 1.886 1.931
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.845 1.849
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.820 1.835
acc_transpose_blocks 8220 15.4 0.040 0.041 1.797 1.827
cp_fm_cholesky_decompose 22 10.9 1.754 1.777 1.754 1.777
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.732 1.743
qs_ot_get_orbitals 99 10.5 0.000 0.000 1.645 1.667
mp_sum_l 6594 12.7 0.980 1.648 0.980 1.648
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=81.222000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1229.909091, yerr=37.780357
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 631.058432E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009000E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175955383376
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4009 67203.
MP_Allreduce 11084 796.
MP_Sync 87
MP_Alltoall 2226 2529087.
MP_SendRecv 24320 18752.
MP_ISendRecv 24320 18752.
MP_Wait 42476
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.040 0.064 206.988 206.989
qs_mol_dyn_low 1 2.0 0.007 0.031 206.417 206.444
qs_forces 11 3.9 0.005 0.008 206.221 206.225
qs_energies 11 4.9 0.001 0.002 200.585 200.608
scf_env_do_scf 11 5.9 0.001 0.001 183.594 183.610
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.600 164.602
dbcsr_multiply_generic 2507 12.6 0.178 0.182 127.442 128.366
qs_scf_new_mos 117 7.6 0.001 0.001 125.359 125.721
qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.359 125.720
velocity_verlet 10 3.0 0.015 0.095 122.284 122.287
ot_scf_mini 117 9.6 0.003 0.003 118.613 118.919
multiply_cannon 2507 13.6 0.237 0.248 103.053 105.016
multiply_cannon_loop 2507 14.6 2.392 2.446 100.845 103.014
ot_mini 117 10.6 0.001 0.001 67.223 67.578
multiply_cannon_multrec 60168 15.6 31.818 34.265 41.975 44.016
qs_ot_get_derivative 117 11.6 0.001 0.001 42.285 42.617
rebuild_ks_matrix 128 8.3 0.001 0.001 33.745 34.127
qs_ks_build_kohn_sham_matrix 128 9.3 0.014 0.017 33.745 34.127
mp_waitall_1 267128 16.5 29.869 33.827 29.869 33.827
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.316 30.696
qs_ot_get_p 128 10.4 0.002 0.007 28.956 29.447
multiply_cannon_sync_h2d 60168 15.6 26.382 29.020 26.382 29.020
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.448 25.456
apply_single 128 13.6 0.001 0.001 24.448 25.455
ot_diis_step 117 11.6 0.007 0.008 24.695 24.697
qs_ot_p2m_diag 83 11.4 0.079 0.091 22.267 22.374
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.333 20.575
multiply_cannon_metrocomm3 60168 15.6 0.119 0.127 16.628 19.482
cp_dbcsr_syevd 83 12.4 0.005 0.005 19.393 19.394
init_scf_loop 11 6.9 0.000 0.000 18.911 18.913
cp_fm_diag_elpa 83 13.4 0.000 0.000 16.291 16.333
cp_fm_diag_elpa_base 83 14.4 16.242 16.278 16.285 16.325
prepare_preconditioner 11 7.9 0.000 0.000 14.229 14.277
make_preconditioner 11 8.9 0.000 0.000 14.229 14.277
make_m2s 5014 13.6 0.105 0.115 13.788 14.157
make_images 5014 14.6 0.399 0.419 13.602 13.981
sum_up_and_integrate 128 10.3 0.002 0.004 13.786 13.799
integrate_v_rspace 128 11.3 0.004 0.004 13.727 13.742
make_full_inverse_cholesky 11 9.9 0.000 0.000 13.492 13.659
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.811 12.995
calculate_rho_elec 128 8.7 0.045 0.064 12.810 12.995
init_scf_run 11 5.9 0.000 0.002 12.903 12.904
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.903 12.904
mp_sum_l 7950 12.9 9.351 10.842 9.351 10.842
dbcsr_mm_accdrv_process 124484 16.2 4.744 4.880 9.725 10.320
multiply_cannon_metrocomm1 60168 15.6 0.096 0.100 6.768 8.994
wfi_extrapolate 11 7.9 0.001 0.001 8.957 8.957
calculate_dm_sparse 128 9.5 0.001 0.001 8.682 8.800
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.572 8.727
qs_ot_get_orbitals 117 10.6 0.001 0.001 8.292 8.398
cp_fm_cholesky_invert 11 10.9 8.158 8.176 8.158 8.176
make_images_data 5014 15.6 0.066 0.071 6.726 7.577
grid_integrate_task_list 128 12.3 7.023 7.460 7.023 7.460
hybrid_alltoall_any 5200 16.5 0.294 2.276 5.884 7.175
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.158 7.170
density_rs2pw 128 9.7 0.005 0.006 6.404 6.870
fft_wrap_pw1pw2 1291 11.7 0.018 0.025 6.527 6.823
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.110 6.232
mp_alltoall_d11v 2415 14.1 4.537 5.936 4.537 5.936
fft_wrap_pw1pw2_140 523 12.2 0.234 0.244 5.624 5.797
fft3d_ps 1291 13.7 2.097 2.607 5.346 5.586
grid_collocate_task_list 128 9.7 4.836 5.259 4.836 5.259
mp_sum_d 4474 12.1 3.500 4.451 3.500 4.451
potential_pw2rs 128 12.3 0.009 0.010 4.291 4.305
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.989000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.727273, yerr=6.579457
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 860.344320E+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 4027 67357.
MP_Allreduce 11128 958.
MP_Sync 87
MP_Alltoall 1969 5847593.
MP_SendRecv 12032 47072.
MP_ISendRecv 12032 47072.
MP_Wait 25916
MP_ISend 11748 212467.
MP_IRecv 11748 212467.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.026 0.050 182.885 182.885
qs_mol_dyn_low 1 2.0 0.003 0.004 182.484 182.498
qs_forces 11 3.9 0.004 0.005 182.395 182.395
qs_energies 11 4.9 0.001 0.002 175.636 175.647
scf_env_do_scf 11 5.9 0.001 0.001 159.280 159.297
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.141 133.144
velocity_verlet 10 3.0 0.005 0.009 112.679 112.680
dbcsr_multiply_generic 2507 12.6 0.188 0.195 98.036 99.322
qs_scf_new_mos 117 7.6 0.001 0.001 95.012 95.578
qs_scf_loop_do_ot 117 8.6 0.001 0.001 95.011 95.577
ot_scf_mini 117 9.6 0.004 0.004 90.185 90.813
multiply_cannon 2507 13.6 0.504 0.570 77.809 82.563
multiply_cannon_loop 2507 14.6 1.567 1.631 74.366 77.226
ot_mini 117 10.6 0.001 0.001 50.774 51.347
mp_waitall_1 214728 16.6 24.576 40.703 24.576 40.703
multiply_cannon_multrec 30084 15.6 20.654 25.338 31.529 36.646
rebuild_ks_matrix 128 8.3 0.001 0.001 32.367 33.177
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 32.367 33.177
multiply_cannon_metrocomm3 30084 15.6 0.097 0.103 16.177 30.447
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.128 29.855
qs_ot_get_derivative 117 11.6 0.001 0.002 28.549 29.168
init_scf_loop 11 6.9 0.000 0.000 26.038 26.039
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.396 23.571
apply_single 128 13.6 0.001 0.001 22.396 23.571
qs_ot_get_p 128 10.4 0.001 0.002 21.430 22.092
ot_diis_step 117 11.6 0.014 0.015 22.045 22.047
prepare_preconditioner 11 7.9 0.000 0.000 21.714 21.779
make_preconditioner 11 8.9 0.000 0.000 21.714 21.779
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.569 20.977
multiply_cannon_sync_h2d 30084 15.6 17.843 20.832 17.843 20.832
qs_ot_p2m_diag 83 11.4 0.188 0.217 16.568 16.602
make_m2s 5014 13.6 0.088 0.095 14.203 15.941
make_images 5014 14.6 1.163 1.360 13.984 15.720
cp_dbcsr_syevd 83 12.4 0.006 0.006 15.347 15.348
sum_up_and_integrate 128 10.3 0.002 0.004 13.693 13.721
integrate_v_rspace 128 11.3 0.003 0.004 13.632 13.662
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.816 12.847
calculate_rho_elec 128 8.7 0.088 0.106 12.816 12.847
cp_fm_diag_elpa 83 13.4 0.000 0.000 11.944 11.982
cp_fm_diag_elpa_base 83 14.4 11.767 11.807 11.933 11.968
cp_fm_cholesky_invert 11 10.9 11.918 11.956 11.918 11.956
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.247 11.681
init_scf_run 11 5.9 0.000 0.001 11.592 11.594
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.592 11.593
multiply_cannon_metrocomm4 27577 15.6 0.106 0.120 3.913 10.932
dbcsr_mm_accdrv_process 62242 16.2 5.610 6.244 10.318 10.928
mp_irecv_dv 69486 16.3 3.701 10.523 3.701 10.523
make_images_data 5014 15.6 0.066 0.077 8.379 10.462
hybrid_alltoall_any 5200 16.5 0.350 1.542 7.189 9.874
wfi_extrapolate 11 7.9 0.001 0.001 8.224 8.224
grid_integrate_task_list 128 12.3 7.158 7.497 7.158 7.497
fft_wrap_pw1pw2 1291 11.7 0.019 0.026 7.391 7.476
density_rs2pw 128 9.7 0.006 0.006 6.532 7.107
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.335 7.093
calculate_dm_sparse 128 9.5 0.001 0.001 6.603 6.726
fft_wrap_pw1pw2_140 523 12.2 0.248 0.258 6.473 6.559
mp_sum_l 7950 12.9 4.225 6.341 4.225 6.341
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.243 6.255
fft3d_ps 1291 13.7 2.770 2.961 5.839 5.913
cp_fm_cholesky_decompose 22 10.9 5.601 5.698 5.601 5.698
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.409 5.482
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.256 5.481
grid_collocate_task_list 128 9.7 5.004 5.316 5.004 5.316
mp_alltoall_d11v 2415 14.1 4.458 5.295 4.458 5.295
mp_allgather_i34 2507 14.6 1.965 5.093 1.965 5.093
potential_pw2rs 128 12.3 0.015 0.017 4.207 4.223
mp_sum_d 4483 12.1 2.603 4.048 2.603 4.048
dbcsr_complete_redistribute 395 12.7 0.719 0.876 3.328 3.991
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.653 3.723
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=182.885000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=819.909091, yerr=3.449757
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 1.031717E+09
# 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 3999 67815.
MP_Allreduce 11057 1000.
MP_Sync 87
MP_Alltoall 1712 9388896.
MP_SendRecv 7936 75008.
MP_ISendRecv 7936 75008.
MP_Wait 21820
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.023 0.032 170.032 170.033
qs_mol_dyn_low 1 2.0 0.003 0.003 169.518 169.533
qs_forces 11 3.9 0.004 0.004 169.429 169.431
qs_energies 11 4.9 0.001 0.002 162.897 162.907
scf_env_do_scf 11 5.9 0.001 0.001 146.554 146.555
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.729 117.729
velocity_verlet 10 3.0 0.005 0.010 105.697 105.699
dbcsr_multiply_generic 2507 12.6 0.186 0.189 83.226 84.425
qs_scf_new_mos 117 7.6 0.001 0.001 81.190 81.568
qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.189 81.567
ot_scf_mini 117 9.6 0.003 0.004 77.008 77.426
multiply_cannon 2507 13.6 0.504 0.521 63.426 68.285
multiply_cannon_loop 2507 14.6 1.137 1.203 60.744 63.834
ot_mini 117 10.6 0.001 0.001 43.001 43.401
mp_waitall_1 170520 16.6 25.023 35.230 25.023 35.230
rebuild_ks_matrix 128 8.3 0.001 0.001 30.264 30.890
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.016 30.264 30.890
init_scf_loop 11 6.9 0.000 0.000 28.723 28.724
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.313 27.882
multiply_cannon_multrec 20056 15.6 13.015 16.248 23.438 26.577
multiply_cannon_metrocomm3 20056 15.6 0.060 0.063 15.602 25.915
prepare_preconditioner 11 7.9 0.000 0.000 24.740 24.795
make_preconditioner 11 8.9 0.000 0.000 24.740 24.795
qs_ot_get_derivative 117 11.6 0.001 0.002 23.344 23.764
make_full_inverse_cholesky 11 9.9 0.000 0.000 22.767 23.728
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.726 20.700
apply_single 128 13.6 0.001 0.001 19.726 20.700
qs_ot_get_p 128 10.4 0.001 0.002 19.379 19.865
ot_diis_step 117 11.6 0.018 0.019 19.547 19.547
make_m2s 5014 13.6 0.079 0.084 14.732 15.460
make_images 5014 14.6 1.140 1.224 14.494 15.215
qs_ot_p2m_diag 83 11.4 0.265 0.272 15.110 15.119
multiply_cannon_sync_h2d 20056 15.6 13.589 15.104 13.589 15.104
cp_dbcsr_syevd 83 12.4 0.005 0.006 14.044 14.045
sum_up_and_integrate 128 10.3 0.002 0.003 13.660 13.688
integrate_v_rspace 128 11.3 0.003 0.004 13.600 13.627
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.878 12.908
calculate_rho_elec 128 8.7 0.132 0.146 12.877 12.907
cp_fm_cholesky_invert 11 10.9 11.859 11.880 11.859 11.880
init_scf_run 11 5.9 0.000 0.001 11.416 11.416
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.415 11.416
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.594 10.617
cp_fm_diag_elpa_base 83 14.4 10.346 10.420 10.590 10.614
dbcsr_mm_accdrv_process 41502 16.2 6.494 7.172 9.877 10.151
make_images_data 5014 15.6 0.062 0.072 8.842 9.997
multiply_cannon_metrocomm4 17549 15.6 0.066 0.077 3.510 9.689
hybrid_alltoall_any 5200 16.5 0.451 2.055 7.603 9.474
mp_irecv_dv 50230 16.2 3.377 9.417 3.377 9.417
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.086 9.392
grid_integrate_task_list 128 12.3 7.314 7.797 7.314 7.797
fft_wrap_pw1pw2 1291 11.7 0.019 0.024 7.487 7.584
wfi_extrapolate 11 7.9 0.001 0.001 7.333 7.333
density_rs2pw 128 9.7 0.005 0.005 6.387 6.847
fft_wrap_pw1pw2_140 523 12.2 0.283 0.290 6.584 6.698
calculate_dm_sparse 128 9.5 0.001 0.001 6.199 6.282
cp_fm_cholesky_decompose 22 10.9 5.932 6.017 5.932 6.017
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.007 6.013
fft3d_ps 1291 13.7 2.771 2.990 5.793 5.871
dbcsr_complete_redistribute 395 12.7 1.031 1.092 4.463 5.626
grid_collocate_task_list 128 9.7 5.158 5.480 5.158 5.480
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.663 5.305
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.106 5.275
mp_alltoall_d11v 2415 14.1 4.574 5.260 4.574 5.260
cp_fm_upper_to_full 105 14.8 3.918 4.902 3.918 4.902
mp_sum_l 7950 12.9 3.230 4.817 3.230 4.817
mp_allgather_i34 2507 14.6 1.185 4.400 1.185 4.400
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.236 4.387
potential_pw2rs 128 12.3 0.019 0.022 4.117 4.126
qs_ot_get_orbitals 117 10.6 0.001 0.001 3.982 4.018
calculate_first_density_matrix 1 7.0 0.000 0.000 3.897 3.898
qs_energies_init_hamiltonians 11 5.9 0.001 0.007 3.696 3.697
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.464 3.519
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=170.033000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=979.636364, yerr=3.723945
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/18/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 4.353792E+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 5977344 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.105777E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770320E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379572320
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4027 67348.
MP_Allreduce 11127 1081.
MP_Sync 87
MP_Alltoall 1712 12503107.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.017 0.029 177.827 177.828
qs_mol_dyn_low 1 2.0 0.003 0.003 177.423 177.437
qs_forces 11 3.9 0.004 0.004 177.309 177.320
qs_energies 11 4.9 0.001 0.002 170.211 170.219
scf_env_do_scf 11 5.9 0.001 0.001 152.212 152.227
velocity_verlet 10 3.0 0.004 0.007 115.391 115.394
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 115.256 115.258
dbcsr_multiply_generic 2507 12.6 0.191 0.197 81.024 81.775
qs_scf_new_mos 117 7.6 0.001 0.001 79.561 79.882
qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.561 79.881
ot_scf_mini 117 9.6 0.003 0.003 74.991 75.323
multiply_cannon 2507 13.6 0.551 0.583 56.123 59.212
multiply_cannon_loop 2507 14.6 1.800 1.956 52.465 54.240
ot_mini 117 10.6 0.001 0.001 43.153 43.481
init_scf_loop 11 6.9 0.000 0.000 36.833 36.834
prepare_preconditioner 11 7.9 0.000 0.000 32.750 32.778
make_preconditioner 11 8.9 0.000 0.000 32.750 32.777
multiply_cannon_multrec 30084 15.6 13.672 18.858 26.786 31.670
make_full_inverse_cholesky 11 9.9 0.018 0.024 27.990 31.570
rebuild_ks_matrix 128 8.3 0.001 0.001 29.235 29.545
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 29.234 29.545
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.374 26.653
mp_waitall_1 147882 16.7 17.101 26.500 17.101 26.500
qs_ot_get_derivative 117 11.6 0.001 0.002 23.468 23.801
make_m2s 5014 13.6 0.093 0.096 20.393 21.358
make_images 5014 14.6 1.998 2.275 20.094 21.061
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.153 19.709
apply_single 128 13.6 0.001 0.001 19.153 19.709
ot_diis_step 117 11.6 0.017 0.020 19.560 19.561
qs_ot_get_p 128 10.4 0.001 0.002 17.961 18.284
multiply_cannon_metrocomm3 30084 15.6 0.049 0.052 6.325 14.593
qs_ot_p2m_diag 83 11.4 0.343 0.390 13.776 13.839
sum_up_and_integrate 128 10.3 0.002 0.003 13.636 13.663
integrate_v_rspace 128 11.3 0.003 0.004 13.576 13.605
dbcsr_mm_accdrv_process 62264 16.2 8.442 9.602 12.685 13.202
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.155 13.177
calculate_rho_elec 128 8.7 0.174 0.190 13.155 13.177
cp_fm_upper_to_full 105 14.8 8.718 12.409 8.718 12.409
cp_dbcsr_syevd 83 12.4 0.005 0.006 12.381 12.382
make_images_data 5014 15.6 0.065 0.070 10.868 12.257
cp_fm_cholesky_invert 11 10.9 12.016 12.037 12.016 12.037
init_scf_run 11 5.9 0.000 0.001 11.656 11.657
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.656 11.657
multiply_cannon_sync_h2d 30084 15.6 10.428 11.227 10.428 11.227
hybrid_alltoall_any 5200 16.5 0.530 2.224 9.892 11.010
dbcsr_complete_redistribute 395 12.7 1.413 1.505 7.513 10.314
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.852 10.084
cp_fm_diag_elpa 83 13.4 0.000 0.000 9.190 9.210
cp_fm_diag_elpa_base 83 14.4 8.714 8.851 9.183 9.197
copy_fm_to_dbcsr 209 11.7 0.001 0.002 6.167 8.955
grid_integrate_task_list 128 12.3 7.533 7.921 7.533 7.921
fft_wrap_pw1pw2 1291 11.7 0.019 0.024 7.733 7.784
wfi_extrapolate 11 7.9 0.001 0.001 7.508 7.508
transfer_fm_to_dbcsr 11 9.9 0.002 0.010 4.738 7.472
multiply_cannon_metrocomm4 25070 15.6 0.079 0.089 2.799 6.992
fft_wrap_pw1pw2_140 523 12.2 0.328 0.335 6.850 6.921
mp_alltoall_i22 716 14.1 4.099 6.883 4.099 6.883
mp_irecv_dv 76098 16.2 2.644 6.721 2.644 6.721
density_rs2pw 128 9.7 0.005 0.005 6.195 6.442
calculate_dm_sparse 128 9.5 0.001 0.001 6.340 6.437
cp_fm_cholesky_decompose 22 10.9 6.013 6.072 6.013 6.072
fft3d_ps 1291 13.7 2.936 3.009 5.924 5.970
mp_alltoall_d11v 2415 14.1 4.906 5.674 4.906 5.674
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.622 5.672
grid_collocate_task_list 128 9.7 5.288 5.625 5.288 5.625
qs_energies_init_hamiltonians 11 5.9 0.004 0.016 4.859 4.861
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.550 4.669
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.510 4.592
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.233 4.298
calculate_first_density_matrix 1 7.0 0.000 0.000 3.950 3.957
potential_pw2rs 128 12.3 0.022 0.022 3.900 3.912
dbcsr_special_finalize 12535 15.6 0.067 0.069 3.529 3.755
mp_sum_l 7950 12.9 2.584 3.698 2.584 3.698
dbcsr_merge_single_wm 12535 16.6 0.327 0.346 3.437 3.661
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=177.828000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1044.181818, yerr=14.402135
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.233020E+12 0.0% 0.0% 100.0%
flops max/rank 5.910120E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383904 0.0% 0.0% 100.0%
number of processed stacks 1976928 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.9
marketing flops 145.650931E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 1.446253E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 242784
MPI messages size (bytes):
total size 1.341806E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.526748E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 115008 60297314304
4194304 < size <= 16777216 105840 554906419200
16777216 < size 20352 726592466352
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 9010 51.
MP_Alltoall 9724 750341.
MP_ISend 40420 2100460.
MP_IRecv 40420 2099564.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4052 66938.
MP_Allreduce 11189 1162.
MP_Sync 88
MP_Alltoall 1724 18848034.
MP_SendRecv 3870 122880.
MP_ISendRecv 3870 122880.
MP_Wait 16244
MP_ISend 10760 423501.
MP_IRecv 10760 423501.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.026 0.046 166.684 166.684
qs_mol_dyn_low 1 2.0 0.003 0.004 166.093 166.106
qs_forces 11 3.9 0.004 0.004 165.985 165.989
qs_energies 11 4.9 0.002 0.002 158.612 158.618
scf_env_do_scf 11 5.9 0.001 0.001 139.606 139.616
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 108.822 108.823
velocity_verlet 10 3.0 0.013 0.015 107.244 107.247
dbcsr_multiply_generic 2529 12.6 0.210 0.263 74.201 74.742
qs_scf_new_mos 118 7.6 0.001 0.001 72.379 72.498
qs_scf_loop_do_ot 118 8.6 0.001 0.001 72.378 72.498
ot_scf_mini 118 9.6 0.003 0.004 67.927 68.053
multiply_cannon 2529 13.6 0.564 0.601 55.378 58.149
multiply_cannon_loop 2529 14.6 0.819 0.851 52.277 53.460
ot_mini 118 10.6 0.001 0.001 38.030 38.143
mp_waitall_1 126876 16.7 25.099 31.818 25.099 31.818
init_scf_loop 11 6.9 0.000 0.000 30.626 30.628
rebuild_ks_matrix 129 8.3 0.001 0.001 29.208 29.375
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.207 29.374
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.665 26.813
prepare_preconditioner 11 7.9 0.000 0.000 26.733 26.746
make_preconditioner 11 8.9 0.000 0.000 26.733 26.746
make_full_inverse_cholesky 11 9.9 0.022 0.029 24.842 25.102
multiply_cannon_multrec 10116 15.6 10.377 16.618 18.865 23.567
qs_ot_get_derivative 118 11.6 0.002 0.002 20.652 20.774
multiply_cannon_metrocomm3 10116 15.6 0.025 0.026 13.098 20.396
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.448 17.683
apply_single 129 13.6 0.001 0.001 17.448 17.683
ot_diis_step 118 11.6 0.020 0.021 17.305 17.306
qs_ot_get_p 129 10.4 0.002 0.002 17.123 17.274
make_m2s 5058 13.6 0.064 0.071 14.807 15.732
make_images 5058 14.6 2.167 2.608 14.497 15.423
cp_fm_cholesky_invert 11 10.9 14.720 14.731 14.720 14.731
sum_up_and_integrate 129 10.3 0.002 0.002 13.849 13.900
integrate_v_rspace 129 11.3 0.004 0.004 13.789 13.838
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.519 13.562
calculate_rho_elec 129 8.7 0.259 0.270 13.519 13.562
qs_ot_p2m_diag 84 11.4 0.501 0.507 13.338 13.354
init_scf_run 11 5.9 0.001 0.020 12.171 12.171
scf_env_initial_rho_setup 11 6.9 0.018 0.020 12.169 12.171
cp_dbcsr_syevd 84 12.4 0.006 0.006 12.167 12.167
multiply_cannon_sync_h2d 10116 15.6 10.788 11.293 10.788 11.293
make_images_data 5058 15.6 0.056 0.067 8.327 9.761
hybrid_alltoall_any 5245 16.5 0.849 3.800 8.219 9.309
cp_fm_diag_elpa 84 13.4 0.000 0.000 9.220 9.230
cp_fm_diag_elpa_base 84 14.4 8.984 9.061 9.216 9.227
dbcsr_mm_accdrv_process 20934 16.1 3.340 5.076 8.138 9.025
qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.107 8.193
grid_integrate_task_list 129 12.3 7.855 8.148 7.855 8.148
fft_wrap_pw1pw2 1301 11.7 0.018 0.020 8.108 8.133
multiply_cannon_metrocomm1 10116 15.6 0.030 0.031 4.459 7.737
wfi_extrapolate 11 7.9 0.001 0.001 7.322 7.322
fft_wrap_pw1pw2_140 527 12.2 0.438 0.443 7.138 7.178
calculate_dm_sparse 129 9.5 0.001 0.001 6.913 6.992
cp_fm_cholesky_decompose 22 10.9 6.499 6.545 6.499 6.545
density_rs2pw 129 9.7 0.005 0.005 6.161 6.392
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.308 6.360
multiply_cannon_metrocomm4 7587 15.6 0.025 0.028 1.874 6.199
mp_irecv_dv 29102 15.9 1.832 6.097 1.832 6.097
fft3d_ps 1301 13.7 3.132 3.250 6.073 6.090
grid_collocate_task_list 129 9.7 5.634 5.766 5.634 5.766
dbcsr_complete_redistribute 397 12.7 2.255 2.333 5.449 5.752
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.260 5.261
mp_alltoall_d11v 2429 14.1 4.684 4.959 4.684 4.959
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.850 4.910
calculate_first_density_matrix 1 7.0 0.000 0.000 4.579 4.581
mp_allgather_i34 2529 14.6 1.281 4.532 1.281 4.532
potential_pw2rs 129 12.3 0.026 0.026 3.947 3.955
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.592 3.874
copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.555 3.862
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.604 3.695
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.638 3.679
copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.510 3.630
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.451 3.470
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=166.684000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1344.000000, yerr=26.710570
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019187724288 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 92.796577E+12 0.0% 0.0% 100.0%
flops max/rank 11.606413E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705500544 0.0% 0.0% 100.0%
number of processed stacks 1947808 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.6
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 2.980979E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 99400
MPI messages size (bytes):
total size 1.127422E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.342272E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 44768 34745614336
4194304 < size <= 16777216 43984 376564613120
16777216 < size 10032 716108613552
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3962 69364.
MP_Allreduce 10965 1506.
MP_Sync 86
MP_Alltoall 1700 36954383.
MP_SendRecv 1778 218624.
MP_ISendRecv 1778 218624.
MP_Wait 9728
MP_ISend 6360 1080477.
MP_IRecv 6360 1080477.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.095 0.145 247.682 247.683
qs_mol_dyn_low 1 2.0 0.006 0.030 246.904 246.922
qs_forces 11 3.9 0.015 0.025 246.777 246.785
qs_energies 11 4.9 0.002 0.002 237.941 237.957
scf_env_do_scf 11 5.9 0.001 0.001 213.422 213.445
velocity_verlet 10 3.0 0.013 0.014 170.056 170.065
scf_env_do_scf_inner_loop 116 6.6 0.038 0.049 130.633 130.635
qs_scf_new_mos 116 7.6 0.001 0.001 88.168 88.318
qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.168 88.317
dbcsr_multiply_generic 2485 12.5 0.294 0.305 84.318 85.086
ot_scf_mini 116 9.6 0.003 0.004 83.219 83.330
init_scf_loop 11 6.9 0.000 0.000 82.463 82.465
prepare_preconditioner 11 7.9 0.000 0.000 77.565 77.613
make_preconditioner 11 8.9 0.000 0.000 77.565 77.613
make_full_inverse_cholesky 11 9.9 0.038 0.039 61.580 74.721
multiply_cannon 2485 13.5 0.669 0.716 60.650 61.583
multiply_cannon_loop 2485 14.5 1.038 1.070 56.468 58.600
cp_fm_upper_to_full 104 14.8 33.928 48.228 33.928 48.228
ot_mini 116 10.6 0.001 0.001 44.779 44.904
mp_waitall_1 102768 16.8 28.827 34.113 28.827 34.113
rebuild_ks_matrix 127 8.3 0.001 0.001 33.719 33.912
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.718 33.912
qs_ks_update_qs_env 127 7.6 0.001 0.001 31.319 31.483
dbcsr_complete_redistribute 393 12.7 4.134 4.307 22.471 30.346
copy_fm_to_dbcsr 208 11.6 0.001 0.001 18.796 26.643
qs_ot_get_derivative 116 11.6 0.002 0.002 24.682 24.791
transfer_fm_to_dbcsr 11 9.9 0.030 0.030 15.942 23.695
qs_ot_get_p 127 10.4 0.006 0.006 23.344 23.465
mp_alltoall_i22 712 14.1 13.708 21.729 13.708 21.729
multiply_cannon_metrocomm3 9940 15.5 0.024 0.025 19.441 21.467
make_m2s 4970 13.5 0.074 0.077 18.784 20.422
ot_diis_step 116 11.6 0.022 0.022 20.051 20.052
make_images 4970 14.5 3.054 3.270 18.305 19.946
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.247 19.556
apply_single 127 13.6 0.001 0.001 19.246 19.556
multiply_cannon_multrec 9940 15.5 10.243 12.075 19.188 19.414
qs_ot_p2m_diag 82 11.4 0.868 0.874 19.209 19.239
cp_fm_cholesky_invert 11 10.9 18.370 18.382 18.370 18.382
cp_dbcsr_syevd 82 12.4 0.006 0.006 17.435 17.437
qs_rho_update_rho_low 127 7.7 0.001 0.001 15.673 15.689
calculate_rho_elec 127 8.7 0.479 0.480 15.672 15.689
sum_up_and_integrate 127 10.3 0.002 0.002 15.567 15.657
integrate_v_rspace 127 11.3 0.005 0.007 15.504 15.594
cp_fm_diag_elpa 82 13.4 0.000 0.000 14.304 14.305
cp_fm_diag_elpa_base 82 14.4 11.533 12.535 14.300 14.300
multiply_cannon_sync_h2d 9940 15.5 14.213 14.231 14.213 14.231
init_scf_run 11 5.9 0.000 0.001 13.961 13.961
scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.961 13.961
hybrid_alltoall_any 5155 16.4 1.306 3.035 10.908 13.381
make_images_data 4970 15.5 0.062 0.067 10.631 12.980
dbcsr_mm_accdrv_process 20590 16.0 4.366 6.362 8.696 10.570
fft_wrap_pw1pw2 1281 11.7 0.020 0.020 9.947 9.961
qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.666 9.734
wfi_extrapolate 11 7.9 0.001 0.001 9.065 9.065
fft_wrap_pw1pw2_140 519 12.2 0.818 0.819 8.811 8.822
grid_integrate_task_list 127 12.3 8.499 8.699 8.499 8.699
qs_energies_init_hamiltonians 11 5.9 0.005 0.009 8.245 8.263
calculate_dm_sparse 127 9.5 0.001 0.001 7.602 7.663
cp_fm_cholesky_decompose 22 10.9 7.409 7.446 7.409 7.446
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.349 7.422
mp_alltoall_d11v 2401 14.1 7.193 7.334 7.193 7.334
fft3d_ps 1281 13.7 3.942 3.962 7.244 7.283
density_rs2pw 127 9.7 0.005 0.005 6.833 6.873
copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.379 6.552
grid_collocate_task_list 127 9.7 6.364 6.436 6.364 6.436
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.987 5.371
qs_env_update_s_mstruct 11 6.9 0.041 0.057 5.069 5.256
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.952 5.023
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=247.683000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2663.545455, yerr=159.100519
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 1.259409E+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 1033 290947.
MP_Allreduce 3139 6114.
MP_Sync 4
MP_Alltoall 54
MP_SendRecv 285 19200.
MP_ISendRecv 285 19200.
MP_Wait 1017
MP_ISend 642 197829.
MP_IRecv 642 197607.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.070 0.092 86.078 86.079
qs_energies 1 2.0 0.000 0.000 85.444 85.454
ls_scf 1 3.0 0.000 0.000 84.100 84.110
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.658 72.857
multiply_cannon 111 7.7 0.017 0.020 56.037 56.950
multiply_cannon_loop 111 8.7 0.229 0.243 52.649 53.839
ls_scf_main 1 4.0 0.000 0.000 52.318 52.319
density_matrix_trs4 2 5.0 0.002 0.003 46.718 46.806
ls_scf_init_scf 1 4.0 0.000 0.000 28.745 28.746
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.573 27.624
mp_waitall_1 11031 10.9 22.276 25.636 22.276 25.636
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.329 25.350
multiply_cannon_multrec 2664 9.7 8.133 8.955 15.625 17.385
multiply_cannon_sync_h2d 2664 9.7 13.650 15.324 13.650 15.324
make_m2s 222 7.7 0.009 0.011 13.127 13.577
make_images 222 8.7 0.099 0.109 13.105 13.558
multiply_cannon_metrocomm1 2664 9.7 0.010 0.012 9.531 11.625
make_images_data 222 9.7 0.004 0.005 7.676 8.200
dbcsr_mm_accdrv_process 4760 10.4 0.600 0.706 7.109 8.097
hybrid_alltoall_any 227 10.6 0.216 1.837 6.683 7.862
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.416 7.403
dbcsr_mm_accdrv_process_sort 4760 11.4 6.307 7.236 6.307 7.236
calculate_norms 4752 9.8 5.538 6.204 5.538 6.204
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.043 5.201
mp_sum_l 887 5.1 2.951 4.560 2.951 4.560
multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.069 3.963
mp_irecv_dv 6231 10.9 2.052 3.930 2.052 3.930
make_images_sizes 222 9.7 0.000 0.000 0.754 3.540
mp_alltoall_i44 222 10.7 0.754 3.540 0.754 3.540
arnoldi_extremal 4 6.8 0.000 0.000 3.259 3.294
arnoldi_normal_ev 4 7.8 0.044 0.053 3.259 3.294
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.185 3.245
build_subspace 16 8.4 0.009 0.012 3.116 3.121
ls_scf_post 1 4.0 0.000 0.000 3.037 3.047
ls_scf_store_result 1 5.0 0.000 0.000 2.850 2.895
dbcsr_special_finalize 555 9.7 0.005 0.006 2.337 2.788
dbcsr_merge_single_wm 555 10.7 0.457 0.595 2.329 2.779
make_images_pack 222 9.7 2.213 2.623 2.215 2.625
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.308 2.549
dbcsr_sort_data 658 11.4 2.129 2.531 2.129 2.531
dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.456 2.064 2.458
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.333 2.440
buffer_matrices_ensure_size 222 8.7 1.744 2.034 1.744 2.034
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.858 1.862
rebuild_ks_matrix 3 7.3 0.000 0.000 1.849 1.853
qs_ks_build_kohn_sham_matrix 3 8.3 0.027 0.046 1.849 1.853
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.079000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1137.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 2.178683E+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 1033 301899.
MP_Allreduce 3138 10075.
MP_Sync 4
MP_Alltoall 47 15335933.
MP_SendRecv 141 57600.
MP_ISendRecv 141 57600.
MP_Wait 687
MP_ISend 462 414589.
MP_IRecv 462 413870.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.041 0.069 90.724 90.725
qs_energies 1 2.0 0.000 0.000 89.884 89.889
ls_scf 1 3.0 0.000 0.000 88.471 88.504
dbcsr_multiply_generic 111 6.7 0.015 0.015 74.521 74.898
multiply_cannon 111 7.7 0.028 0.038 53.129 57.359
ls_scf_main 1 4.0 0.000 0.000 54.366 54.375
multiply_cannon_loop 111 8.7 0.135 0.149 50.296 53.340
density_matrix_trs4 2 5.0 0.002 0.003 48.732 48.940
ls_scf_init_scf 1 4.0 0.000 0.000 30.417 30.451
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.242 29.352
mp_waitall_1 9105 10.9 20.554 29.259 20.554 29.259
multiply_cannon_multrec 1332 9.7 13.414 17.438 22.967 27.975
matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.009 26.423 26.436
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.350 19.646
make_m2s 222 7.7 0.006 0.008 14.988 15.581
make_images 222 8.7 1.368 1.688 14.957 15.551
dbcsr_mm_accdrv_process 4041 10.4 0.385 0.955 9.139 10.695
dbcsr_mm_accdrv_process_sort 4041 11.4 8.506 10.084 8.506 10.084
make_images_data 222 9.7 0.004 0.005 8.643 9.518
hybrid_alltoall_any 227 10.6 0.541 2.536 8.019 9.352
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.217 7.929
mp_irecv_dv 3311 11.0 3.196 7.860 3.196 7.860
mp_sum_l 887 5.1 4.939 7.762 4.939 7.762
calculate_norms 2376 9.8 6.067 6.705 6.067 6.705
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.727 6.081
multiply_cannon_sync_h2d 1332 9.7 4.864 5.866 4.864 5.866
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.264 5.462
arnoldi_extremal 4 6.8 0.000 0.000 4.720 4.737
arnoldi_normal_ev 4 7.8 0.038 0.087 4.720 4.737
build_subspace 16 8.4 0.014 0.021 4.385 4.388
ls_scf_post 1 4.0 0.000 0.000 3.688 3.693
ls_scf_store_result 1 5.0 0.000 0.000 3.427 3.511
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.133 3.362
dbcsr_matrix_vector_mult_local 304 10.0 2.745 3.225 2.748 3.227
mp_allgather_i34 111 8.7 0.817 3.021 0.817 3.021
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.206 2.796
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.600 2.678
dbcsr_data_new 4174 10.1 2.121 2.412 2.121 2.412
make_images_pack 222 9.7 1.824 2.103 1.827 2.106
dbcsr_sort_data 436 11.2 1.822 2.102 1.822 2.102
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.890 1.893
rebuild_ks_matrix 3 7.3 0.000 0.000 1.878 1.880
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.878 1.880
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.725000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1795.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 2.880836E+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 1033 300682.
MP_Allreduce 3138 10896.
MP_Sync 4
MP_Alltoall 47 23526250.
MP_SendRecv 93 57600.
MP_ISendRecv 93 57600.
MP_Wait 639
MP_ISend 462 560046.
MP_IRecv 462 560662.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.028 0.055 94.902 94.904
qs_energies 1 2.0 0.000 0.000 93.988 93.994
ls_scf 1 3.0 0.004 0.031 91.851 91.883
dbcsr_multiply_generic 111 6.7 0.016 0.019 76.102 76.455
multiply_cannon 111 7.7 0.034 0.115 52.796 57.143
ls_scf_main 1 4.0 0.001 0.005 57.046 57.052
multiply_cannon_loop 111 8.7 0.117 0.128 49.980 53.871
density_matrix_trs4 2 5.0 0.002 0.003 51.159 51.291
mp_waitall_1 7281 11.0 24.050 34.223 24.050 34.223
ls_scf_init_scf 1 4.0 0.002 0.018 31.109 31.142
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.638 29.758
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 27.115 27.129
multiply_cannon_multrec 888 9.7 12.665 15.055 21.430 24.496
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.390 23.594
make_m2s 222 7.7 0.006 0.007 16.548 17.364
make_images 222 8.7 1.583 1.855 16.510 17.323
make_images_data 222 9.7 0.004 0.004 9.658 10.731
hybrid_alltoall_any 227 10.6 0.635 2.922 9.157 10.405
dbcsr_mm_accdrv_process 3754 10.4 0.396 0.798 8.277 9.766
dbcsr_mm_accdrv_process_sort 3754 11.4 7.759 8.968 7.759 8.968
mp_sum_l 887 5.1 5.070 8.386 5.070 8.386
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.639 7.610
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.478 7.154
multiply_cannon_sync_h2d 888 9.7 6.076 7.138 6.076 7.138
mp_irecv_dv 2335 11.1 2.462 7.093 2.462 7.093
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.889 6.539
arnoldi_extremal 4 6.8 0.000 0.000 5.075 5.093
arnoldi_normal_ev 4 7.8 0.001 0.005 5.074 5.093
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.812 5.062
calculate_norms 1584 9.8 4.382 4.799 4.382 4.799
build_subspace 16 8.4 0.014 0.020 4.776 4.780
mp_allgather_i34 111 8.7 0.926 3.888 0.926 3.888
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.424 3.753
ls_scf_post 1 4.0 0.000 0.001 3.692 3.698
dbcsr_matrix_vector_mult_local 304 10.0 3.025 3.595 3.028 3.597
ls_scf_store_result 1 5.0 0.000 0.000 3.420 3.512
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.841 2.949
dbcsr_data_new 4116 9.9 2.119 2.495 2.119 2.495
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.186 2.204
dbcsr_sort_data 325 11.1 1.911 2.188 1.911 2.188
rebuild_ks_matrix 3 7.3 0.000 0.000 2.168 2.186
qs_ks_build_kohn_sham_matrix 3 8.3 0.035 0.275 2.168 2.186
qs_energies_init_hamiltonians 1 3.0 0.038 0.072 2.129 2.168
make_images_sizes 222 9.7 0.000 0.000 0.987 2.116
mp_alltoall_i44 222 10.7 0.986 2.116 0.986 2.116
dbcsr_finalize 304 7.8 0.026 0.032 1.614 1.900
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.904000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2241.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 3.351007E+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 1033 301899.
MP_Allreduce 3138 13030.
MP_Sync 4
MP_Alltoall 47 30278988.
MP_SendRecv 69 86400.
MP_ISendRecv 69 86400.
MP_Wait 531
MP_ISend 378 823502.
MP_IRecv 378 823753.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.049 0.077 99.212 99.213
qs_energies 1 2.0 0.010 0.051 98.408 98.448
ls_scf 1 3.0 0.007 0.028 96.029 96.039
dbcsr_multiply_generic 111 6.7 0.017 0.018 79.457 79.843
ls_scf_main 1 4.0 0.004 0.024 59.395 59.401
multiply_cannon 111 7.7 0.052 0.123 52.108 56.902
density_matrix_trs4 2 5.0 0.072 0.290 53.243 53.411
multiply_cannon_loop 111 8.7 0.152 0.170 47.064 50.649
ls_scf_init_scf 1 4.0 0.001 0.002 33.342 33.357
ls_scf_init_matrix_S 1 5.0 0.000 0.003 31.982 32.047
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.401 29.413
mp_waitall_1 6369 11.0 22.799 29.208 22.799 29.208
multiply_cannon_multrec 1332 9.7 14.185 17.396 22.280 25.740
make_m2s 222 7.7 0.006 0.008 21.106 22.530
make_images 222 8.7 3.145 3.591 21.056 22.483
multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.131 17.626
make_images_data 222 9.7 0.004 0.004 11.747 13.263
hybrid_alltoall_any 227 10.6 0.800 3.797 11.178 12.825
dbcsr_mm_accdrv_process 3641 10.4 0.383 0.761 7.739 9.190
dbcsr_mm_accdrv_process_sort 3641 11.4 7.205 8.685 7.205 8.685
mp_sum_l 887 5.1 4.680 8.402 4.680 8.402
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.457 6.417
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.107 6.096
multiply_cannon_sync_h2d 1332 9.7 5.421 6.042 5.421 6.042
mp_irecv_dv 3229 10.9 2.082 6.015 2.082 6.015
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.749 5.532
arnoldi_extremal 4 6.8 0.000 0.000 5.197 5.213
arnoldi_normal_ev 4 7.8 0.001 0.004 5.197 5.212
build_subspace 16 8.4 0.014 0.021 4.857 4.866
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.619 4.819
calculate_norms 2376 9.8 4.167 4.514 4.167 4.514
mp_allgather_i34 111 8.7 2.150 4.493 2.150 4.493
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.584 3.874
dbcsr_matrix_vector_mult_local 304 10.0 3.195 3.689 3.197 3.691
dbcsr_sort_data 658 11.4 3.123 3.491 3.123 3.491
ls_scf_post 1 4.0 0.006 0.028 3.285 3.293
dbcsr_special_finalize 555 9.7 0.006 0.007 2.875 3.250
dbcsr_merge_single_wm 555 10.7 0.540 0.670 2.866 3.242
ls_scf_store_result 1 5.0 0.000 0.000 2.993 3.069
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.993 3.032
dbcsr_data_release 10477 10.7 1.580 2.415 1.580 2.415
qs_energies_init_hamiltonians 1 3.0 0.009 0.016 2.359 2.366
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.033 2.045
rebuild_ks_matrix 3 7.3 0.000 0.000 2.010 2.022
qs_ks_build_kohn_sham_matrix 3 8.3 0.011 0.046 2.010 2.022
dbcsr_finalize 304 7.8 0.049 0.061 1.803 1.987
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.213000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2753.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 4.795662E+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 1033 300769.
MP_Allreduce 3129 15263.
MP_Sync 4
MP_Alltoall 47 46208988.
MP_SendRecv 45 115200.
MP_ISendRecv 45 115200.
MP_Wait 528
MP_ISend 420 924980.
MP_IRecv 420 924528.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.071 0.083 92.867 92.868
qs_energies 1 2.0 0.000 0.000 91.854 91.857
ls_scf 1 3.0 0.000 0.000 89.547 89.553
dbcsr_multiply_generic 111 6.7 0.017 0.018 71.011 71.234
ls_scf_main 1 4.0 0.000 0.000 56.266 56.266
multiply_cannon 111 7.7 0.082 0.161 52.828 56.101
multiply_cannon_loop 111 8.7 0.088 0.096 50.259 51.482
density_matrix_trs4 2 5.0 0.002 0.003 49.328 49.392
ls_scf_init_scf 1 4.0 0.000 0.000 29.801 29.806
mp_waitall_1 5436 11.0 24.325 28.682 24.325 28.682
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.556 28.597
matrix_sqrt_Newton_Schulz 2 6.5 0.020 0.054 26.175 26.186
multiply_cannon_multrec 444 9.7 13.655 16.518 20.953 22.204
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.347 15.521
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.705 15.327
make_m2s 222 7.7 0.005 0.005 13.318 14.238
make_images 222 8.7 2.033 2.476 13.250 14.169
make_images_data 222 9.7 0.003 0.004 8.089 9.530
hybrid_alltoall_any 227 10.6 0.801 3.822 8.035 9.312
dbcsr_mm_accdrv_process 3003 10.4 0.470 0.696 6.987 8.243
multiply_cannon_sync_h2d 444 9.7 6.704 7.991 6.704 7.991
dbcsr_mm_accdrv_process_sort 3003 11.4 6.491 7.641 6.491 7.641
arnoldi_extremal 4 6.8 0.000 0.000 5.835 5.880
arnoldi_normal_ev 4 7.8 0.014 0.072 5.835 5.880
build_subspace 16 8.4 0.015 0.020 5.399 5.411
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.734 4.976
mp_sum_l 887 5.1 2.867 4.393 2.867 4.393
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.165 4.346
dbcsr_matrix_vector_mult_local 304 10.0 3.699 4.157 3.701 4.160
calculate_norms 792 9.8 3.627 3.757 3.627 3.757
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.546 3.667
mp_irecv_dv 1241 11.2 1.530 3.607 1.530 3.607
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.988 3.566
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.470 3.554
mp_allgather_i34 111 8.7 1.143 3.506 1.143 3.506
ls_scf_post 1 4.0 0.000 0.000 3.480 3.483
ls_scf_store_result 1 5.0 0.000 0.000 3.197 3.230
make_images_sizes 222 9.7 0.000 0.000 0.838 3.203
mp_alltoall_i44 222 10.7 0.837 3.203 0.837 3.203
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.293 2.293
dbcsr_finalize 304 7.8 0.062 0.077 2.205 2.275
dbcsr_data_new 4608 9.7 1.815 2.238 1.815 2.238
dbcsr_merge_all 275 8.9 0.483 0.534 2.062 2.107
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.053 2.054
rebuild_ks_matrix 3 7.3 0.000 0.000 2.020 2.021
qs_ks_build_kohn_sham_matrix 3 8.3 0.016 0.024 2.020 2.021
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.868000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3771.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_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 9.042395E+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 1033 319197.
MP_Allreduce 3123 21388.
MP_Sync 4
MP_Alltoall 47 88727262.
MP_SendRecv 42 732600.
MP_ISendRecv 42 732600.
MP_Wait 267
MP_ISend 180 3337386.
MP_IRecv 180 3339494.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.132 0.165 106.000 106.001
qs_energies 1 2.0 0.000 0.000 104.173 104.175
ls_scf 1 3.0 0.000 0.000 101.148 101.151
dbcsr_multiply_generic 111 6.7 0.023 0.027 75.114 75.258
ls_scf_main 1 4.0 0.000 0.000 63.606 63.607
density_matrix_trs4 2 5.0 0.002 0.003 54.832 54.886
multiply_cannon 111 7.7 0.156 0.268 48.709 51.195
multiply_cannon_loop 111 8.7 0.097 0.099 45.565 46.114
ls_scf_init_scf 1 4.0 0.000 0.000 33.741 33.743
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.335 32.358
matrix_sqrt_Newton_Schulz 2 6.5 0.013 0.026 29.386 29.399
mp_waitall_1 4527 11.1 21.904 25.850 21.904 25.850
make_m2s 222 7.7 0.005 0.005 22.769 23.996
make_images 222 8.7 3.572 3.878 22.661 23.886
multiply_cannon_multrec 444 9.7 17.815 18.516 22.629 23.254
hybrid_alltoall_any 227 10.6 1.654 3.617 12.883 15.886
make_images_data 222 9.7 0.003 0.004 13.125 15.419
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.154 10.584
multiply_cannon_sync_h2d 444 9.7 8.788 8.833 8.788 8.833
arnoldi_extremal 4 6.8 0.000 0.000 7.380 7.405
arnoldi_normal_ev 4 7.8 0.003 0.009 7.379 7.405
build_subspace 16 8.4 0.026 0.036 6.813 6.825
dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.451 5.613
dbcsr_matrix_vector_mult_local 304 10.0 5.042 5.351 5.045 5.354
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.083 5.339
ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.916 5.009
dbcsr_mm_accdrv_process 1814 10.4 0.355 0.602 4.626 4.916
dbcsr_mm_accdrv_process_sort 1814 11.4 4.188 4.313 4.188 4.313
mp_allgather_i34 111 8.7 1.244 3.998 1.244 3.998
ls_scf_post 1 4.0 0.000 0.000 3.801 3.803
make_images_sizes 222 9.7 0.000 0.000 1.507 3.705
mp_alltoall_i44 222 10.7 1.507 3.705 1.507 3.705
ls_scf_store_result 1 5.0 0.000 0.000 3.497 3.534
calculate_norms 792 9.8 3.233 3.270 3.233 3.270
dbcsr_finalize 304 7.8 0.082 0.089 3.084 3.174
qs_energies_init_hamiltonians 1 3.0 0.011 0.015 2.995 3.000
dbcsr_merge_all 275 8.9 0.887 0.917 2.868 2.952
dbcsr_complete_redistribute 5 7.6 1.428 1.474 2.744 2.855
matrix_ls_to_qs 2 6.0 0.000 0.000 2.399 2.532
dbcsr_sort_data 325 11.1 2.442 2.506 2.442 2.506
dbcsr_data_new 6591 9.6 1.864 2.319 1.864 2.319
dbcsr_new_transposed 4 7.5 0.243 0.254 2.297 2.317
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.276 2.278
dbcsr_frobenius_norm 74 6.6 2.057 2.139 2.208 2.245
rebuild_ks_matrix 3 7.3 0.000 0.000 2.210 2.212
qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.210 2.212
dbcsr_add_d 103 6.2 0.000 0.000 2.128 2.208
dbcsr_add_anytype 103 7.2 0.859 0.891 2.127 2.207
dbcsr_data_release 12724 10.6 1.979 2.177 1.979 2.177
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.001000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7247.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/908860eada1ff98329e2139c3f6fcecbf4b94d08_performance_tests/27/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0%
flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0%
flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0%
flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0%
flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0%
flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0%
flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0%
flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0%
flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0%
flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0%
flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0%
flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0%
flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 383.054662E+12 0.0% 0.0% 100.0%
flops max/rank 733.641090E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 26899403712 0.0% 0.0% 100.0%
number of processed stacks 118860288 0.0% 0.0% 100.0%
average stack size 0.0 0.0 226.3
marketing flops 780.439111E+12
-------------------------------------------------------------------------------
# multiplications 1445
max memory usage/rank 585.109504E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 102097920
MPI messages size (bytes):
total size 37.227590E+12
min size 0.000000E+00
max size 4.551360E+06
average size 364.626312E+03
MPI breakdown and total messages size (bytes):
size <= 128 731472 0
128 < size <= 8192 11922720 97670922240
8192 < size <= 32768 24718992 614677610496
32768 < size <= 131072 20000256 1970081366016
131072 < size <= 4194304 42515668 24886801223040
4194304 < size <= 16777216 2208812 9656099886720
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4640 77937.
MP_Allreduce 13232 2081.
MP_Sync 1064
MP_Alltoall 2588 993455088.
MP_SendRecv 168740 11136.
MP_ISendRecv 92040 11136.
MP_Wait 102830
MP_comm_split 40
MP_ISend 26090 85106.
MP_IRecv 37890 59644.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.038 0.108 233.336 233.339
qs_mol_dyn_low 1 2.0 0.008 0.057 231.591 231.976
qs_forces 5 3.8 0.005 0.033 230.819 230.829
qs_energies 5 4.8 0.003 0.126 227.512 227.573
scf_env_do_scf 5 5.8 0.000 0.009 213.060 213.062
scf_env_do_scf_inner_loop 105 6.6 0.005 0.028 187.421 187.422
qs_scf_new_mos 105 7.6 0.000 0.001 146.241 146.420
qs_scf_loop_do_ot 105 8.6 0.001 0.001 146.241 146.419
ot_scf_mini 105 9.6 0.003 0.013 136.325 136.500
dbcsr_multiply_generic 1445 12.2 0.129 0.137 134.980 135.385
multiply_cannon 1445 13.2 0.272 0.285 115.375 117.600
multiply_cannon_loop 1445 14.2 2.868 3.019 113.576 114.892
velocity_verlet 4 3.0 0.014 0.076 106.527 106.531
ot_mini 105 10.6 0.004 0.219 60.487 60.675
qs_ot_get_p 112 10.4 0.001 0.001 45.591 45.877
multiply_cannon_multrec 69360 15.2 29.810 34.780 40.707 45.804
mp_waitall_1 488190 16.1 35.210 42.116 35.210 42.116
qs_ot_get_derivative 55 11.6 0.001 0.001 38.641 38.784
qs_ot_p2m_diag 40 11.0 0.020 0.030 34.401 34.481
multiply_cannon_sync_h2d 69360 15.2 28.810 33.171 28.810 33.171
multiply_cannon_metrocomm3 69360 15.2 0.202 0.211 25.905 32.990
cp_dbcsr_syevd 40 12.0 0.002 0.002 30.914 30.915
rebuild_ks_matrix 110 8.4 0.000 0.001 29.997 30.183
qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.069 29.996 30.182
qs_ks_update_qs_env 112 7.6 0.001 0.001 27.433 27.607
cp_fm_syevd 40 13.0 0.000 0.000 25.534 25.681
init_scf_loop 7 6.6 0.001 0.047 25.576 25.579
apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.082 23.406
apply_single 62 13.6 0.000 0.000 23.082 23.406
ot_new_cg_direction 55 11.6 0.001 0.025 21.159 21.160
cp_fm_redistribute_end 40 14.0 10.394 20.705 10.409 20.711
cp_fm_syevd_base 40 14.0 10.290 20.602 10.290 20.602
prepare_preconditioner 7 7.6 0.000 0.000 20.485 20.517
make_preconditioner 7 8.6 0.001 0.078 20.485 20.517
qs_rho_update_rho_low 110 7.6 0.001 0.006 17.697 18.064
calculate_rho_elec 110 8.6 0.046 0.317 17.697 18.063
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.805 14.984
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.840 13.931
mp_sum_l 4764 12.2 12.373 13.091 12.373 13.091
make_full_inverse_cholesky 7 9.6 0.000 0.000 12.562 12.635
fft_wrap_pw1pw2 1425 12.5 0.019 0.025 12.211 12.485
calculate_dm_sparse 110 9.5 0.000 0.001 12.293 12.471
density_rs2pw 110 9.6 0.004 0.005 11.630 12.065
init_scf_run 5 5.8 0.000 0.002 11.998 11.999
scf_env_initial_rho_setup 5 6.8 0.006 0.277 11.998 11.999
dbcsr_mm_accdrv_process 154766 15.8 6.291 6.477 10.764 11.770
fft_wrap_pw1pw2_240 915 14.0 0.197 0.226 10.791 10.990
qs_vxc_create 110 10.4 0.002 0.005 10.806 10.837
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.478 10.568
fft3d_pb 915 15.0 2.236 2.433 9.778 9.953
check_diag 80 13.5 8.650 8.925 9.663 9.810
sum_up_and_integrate 60 10.3 0.001 0.003 8.808 8.833
integrate_v_rspace 60 11.3 0.002 0.002 8.791 8.817
transfer_rs2pw 445 10.6 0.008 0.009 8.253 8.738
cp_fm_cholesky_invert 7 10.6 8.342 8.361 8.342 8.361
acc_transpose_blocks 69360 15.2 0.348 0.362 7.621 7.960
xc_rho_set_and_dset_create 110 12.4 0.073 0.157 7.460 7.765
make_full_single_inverse 7 9.6 0.001 0.038 7.639 7.672
make_m2s 2890 13.2 0.078 0.089 6.836 7.397
xc_vxc_pw_create 60 11.3 0.036 0.047 7.357 7.391
make_images 2890 14.2 0.239 0.260 6.728 7.288
calculate_first_density_matrix 1 7.0 0.000 0.003 7.244 7.260
mp_alltoall_z22v 2340 16.7 7.008 7.213 7.008 7.213
multiply_cannon_metrocomm1 69360 15.2 0.098 0.104 4.563 7.026
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.942 6.958
xc_pw_derive 510 13.4 0.005 0.006 6.570 6.651
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.510 6.565
mp_waitany 7680 13.5 4.587 5.211 4.587 5.211
acc_transpose_blocks_kernels 69360 16.2 0.852 0.887 4.869 5.143
multiply_cannon_metrocomm4 67915 15.2 0.177 0.195 2.023 5.120
potential_pw2rs 60 12.3 0.002 0.003 4.917 4.958
mp_alltoall_d11v 1300 13.8 3.958 4.709 3.958 4.709
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=233.339000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.600000, yerr=1.356466
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 908860eada1ff98329e2139c3f6fcecbf4b94d08
Summary: empty
Status: OK