[DFTB-Plus-User] mpiprocs and ompthreads setting

[jsxz]

Hi All,


May I ask how to set the mpipros and ompthreads in the submission script? Do these two parameters affect the calculation speed?
Is the ompthreads the same as OMP_NUM_THREADS?
My system is about 30000 atoms.  I plan to calculate the molecular dynamics. The simulation time is aout 10 ps. 
The documentation below is my submission script. The select is the number of nodes. The number of CPU per node is 24.


#!/bin/bash
#PBS -N dftb
#PBS -q normal
#PBS -P 13101xxx
#PBS -l select=30:ncpus=24:mpiprocs=12:ompthreads=24:mem=96gb

#PBS -l walltime=24:00:00
#PBS -j oe


module load composerxe/2016.1.150
module load intelmpi
cd "$PBS_O_WORKDIR"
export OMP_NUM_THREADS=12

/home/users/xz/software/DFTB/18.2/bin/dftb+ <  dftb_in.hsd > out


Thanks a lot.


Best Regards,
Chao Zhang
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