Differences

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--- howto:static_calculation [2014/11/16 19:18] – fix another typo: GTH_POTENTIAL -> GTH_POTENTIALS rivanvx
+++ howto:static_calculation [2019/03/10 22:04] – [Running the Calculation] 157.193.1.193
@@ Line 22: / Line 22: @@
   * ''Si_bulk8.inp'': the main input file for the calculation, which defines the system and the job parameters
   * ''BASIS_SET'': file containing parameters for the basis sets that can be used by ''CP2K'' for this calculation
-  * ''POTENTIAL'': file containing parameters for the pseudopotentials that can be used by ''CP2K'' for this calculation
+  * ''GTH_POTENTIALS'': file containing parameters for the pseudopotentials that can be used by ''CP2K'' for this calculation
 A list of basis set and pseudopotential files may be found in
-''cp2k/tests/QS/'' that comes with a ''cp2k'' source release. These
+''cp2k/data/'' that comes with a ''cp2k'' source release. These
 should cover most of the commonly used elements. The user will,
 however, need to produce their own main input file for a given
@@ Line 123: / Line 123: @@
 We will be doing a static energy and force calculation, in this
-case, we must set [[http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_RUN_TYPE|''RUNTYPE'']] to ''ENERGY_FORCE''. Keyword [[http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_PROJECT_NAME|''PROJECT'']] is an
+case, we must set [[http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_RUN_TYPE|''RUN_TYPE'']] to ''ENERGY_FORCE''. Keyword [[http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_PROJECT_NAME|''PROJECT'']] is an
 alias for ''PROJECT_NAME'', which sets the root-name of the
 calculation, in this case ''Si_bulk8''. Any output files automatically
@@ Line 390: / Line 390: @@
 use the MPI version of ''CP2K''. Type command:
 <code>
-mpirun -n 2 -o Si_bulk8.out Si_bulk8.inp &
+mpirun -n 2 cp2k.popt -o Si_bulk8.out Si_bulk8.inp &
 </code>
 in the working directory to run ''CP2K'' in parallel with 2 MPI
@@ 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: