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--- howto:static_calculation [2019/03/10 22:04] – [Running the Calculation] 157.193.1.193
+++ howto:static_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 399: / Line 399: @@
 before running a new calculation.
-On the Ghent University clusters, it is advisable to wrap this command in
-a job-script and use the ''mympirun'' tool (instead of regular ''mpirun'').
-A minimal job-script file named e.g. ''RunCP2K.sh'' contains the following:
-<code>
-#!/bin/bash
-#
-#PBS -N static_calculation
-#PBS -l walltime=00:10:00
-#PBS -l nodes=1:ppn=2
-#
-ulimit -s unlimited
-module load vsc-mympirun
-module load CP2K
-cd $PBS_O_WORKDIR
-mympirun cp2k.popt -i Si_bulk8.inp -o Si_bulk8.out
-</code>
-It requests 10 minutes of compute time on 2 computing cores of 1 worker node (adjust accordingly).
-This job-script can then be submitted to the clusters via the command:
-<code>
-qsub RunCP2K.sh
-</code>
 ===== Obtaining the Results =====
 After the job has finished, we should obtain the following files: