[DFTB-Plus-User] Multicore use
김한규
gksrb500 at naver.com
Thu Aug 12 17:27:27 CEST 2021
2a5a3864934745c433ff45fd9bd6d7bfcfeae49c
Dear list members,
I'm a newbie of DFTB+, and I installed precompiled executables for x86_64 (64 bit) architecture with Linux operating system in DFTB+ homepage.
I've tried to run a parallel calculation but it is running on only 1 core.
This is my hsd file and submit file
--------------------------------------------------------------
hsd file
Geometry = GenFormat {
<<< "geom.gen"
}
Driver = VelocityVerlet{
# Possibly should be a bit smaller for real calculations:
TimeStep [fs] = 0.5
# Use the NVE ensemble (as its a molecule, V is infinite)
Thermostat = None{
InitialTemperature [Kelvin] = 298
}
Steps = 10000 # 10 ps total
MovedAtoms = 1:-1
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1E-6
Filling = Fermi {
Temperature [Kelvin] = 298
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../slakos/pbc-0-3/"
Separator = "-"
Suffix = ".skf"
}
KpointsAndWeights = SupercellFolding{
3 0 0
0 3 0
0 0 1
0.0 0.0 0.0
}
MaxAngularMomentum = {
Si = "p"
N = "p"
}
}
Options = {
RandomSeed = 3871906
# speed up a bit by suppressing some file writing
WriteDetailedOut = No
}
Analysis {
# speed up a bit by suppressing some file writing
WriteBandOut = No
}
# This file uses the 5th input format
ParserOptions = {
ParserVersion = 7
}
# if run in MPI parallel, allow openMP threads to be used
Parallel = {
UseOmpThreads = Yes
}
--------------------------------------------------------------
submit file
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24 # Cores per node
#SBATCH --partition=skylake # Queue Name (do not change)
#SBATCH --job-name=please # set job name
#SBATCH --time=90-12:34 # Runtime: Day-HH:MM
#SBATCH -o sms.%N.%j.out # STDOUT
#SBATCH -e sms.%N.%j.err # STDERR
##
#export OMP_NUM_THREADS=1
set -e
../dftbplus-21.1.x86_64-linux/bin/dftb+ > output
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