[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210813/67af03df/attachment.htm>


More information about the DFTB-Plus-User mailing list