UT theoretical chemistry code forum

Hi dear all,

is the format of 'akmc_dynmat.sub' and 'akmc sp.sub' and 'akmc min.sub' should be exactly the same as submission file in VASP?

like this:

#!/bin/sh
#PBS -l walltime=...
#PBS -l cput=...
#PBS -l nodes=...:ppn=...
#PBS -j oe
#PBS -o ll_out
#PBS -N vasp
#PBS -m bea
#PBS -M E-mail address
#PBS -V

source /etc/profile.d/modules.sh
module load intel openmpi-intel pgi
cd $PBS_O_WORKDIR
cat $PBS_NODEFILE
export NN=`cat $PBS_NODEFILE | wc -l`
export VASP=/opt1/VASP_4.6/vasp.4.6/vasp_vtst
mpirun /opt1/VASP_4.6/vasp.4.6/vasp_vtst

cheers

Yes, that is right. You may need to customize these scripts for your specific machine, but they should be exactly as if you were to submit the job yourself.