[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 84, Issue 6

[Chad Junkermeier]

This appears to be the offending line in your jobs script:
> #export OMP_NUM_THREADS=1

Change it to be at least as many cores as you are giving your system:

#export OMP_NUM_THREADS=24

I've found that this will likely work better
#export OMP_NUM_THREADS=48 



> On Aug 15, 2021, at 4:00 AM, dftb-plus-user-request at mailman.zfn.uni-bremen.de wrote:
> 
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> Today's Topics:
> 
>   1. Multicore use (김한규)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Sun, 15 Aug 2021 15:54:08 +0900
> From: 김한규 <gksrb500 at naver.com>
> To: <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] Multicore use
> Message-ID: <c858805e315c1d93f6c950e212d17a4f at cweb005.nm.nfra.io>
> Content-Type: text/plain; charset="utf-8"
> 
> 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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> ------------------------------
> 
> End of DFTB-Plus-User Digest, Vol 84, Issue 6
> *********************************************