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howto:static_calculation [2019/03/10 22:04]
157.193.1.193 [Running the Calculation]
howto:static_calculation [2019/03/10 22:24] (current)
157.193.1.193 [Running the Calculation]
Line 399: Line 399:
 before running a new calculation. 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 ===== ===== Obtaining the Results =====
 After the job has finished, we should obtain the following files: After the job has finished, we should obtain the following files:
howto/static_calculation.txt ยท Last modified: 2019/03/10 22:24 by 157.193.1.193