Surface Energy Helper Files

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PBS Script

Purpose

This PBS script submits a jobs to the computational cluster "Raptor" at HPC².

Implementation

For this script only the name of the job (first line) needs to be modified. Once that is done it can be run the same way as the PBS script in the previous section.

#PBS -N <name of output files>
#PBS -l nodes=4:ppn=4 
#PBS -l walltime=48:00:00
#PBS -q q64p48h@raptor
#PBS -mea
#PBS -r n
#PBS -V
cd $PBS_O_WORKDIR

mpiexec -np 16 ./job.sh

Job shell script

Purpose

Shell scripts are mainly used as macros or "list of predefined commands" to run.

Implementation

Here, the path to the VASP executable needs to be input. Then save this file as "job.sh".

#!/bin/bash
ulimit -s unlimited
<Absolute path of VASP exe>