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--- howto:static_calculation [2018/07/09 14:48] – 137.205.23.185
+++ howto:static_calculation [2019/03/10 22:04] – [Running the Calculation] 157.193.1.193
@@ Line 3: / Line 3: @@
 ===== Introduction =====
 In this tutorial, we are going to show the reader how to perform a
-simple static self-consistent Kohn-Spam Density Functional Theory
+simple static self-consistent Kohn-Sham Density Functional Theory
 energy and force calculation on a system using ''QUICKSTEP''.
@@ 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: