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--- exercises:2015_pitt:gga [2015/03/02 15:54] – [Required Files] vondele
+++ exercises:2015_pitt:gga [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 23: / Line 23: @@
   * Use vmd to vizualize the geometries (provided below) named ''mode1.xyz'' and ''mode2.xyz''
   * To edit the input files provided below, use an editor such as ''vi'' or ''nano''. While ''nano'' is simple to use, ''vi'' can be [[http://www.cp2k.org/tools| configured to colour-code cp2k inputs]].
-  * You will need files named ''BASIS_MOLOPT'' ''GTH_POTENTIALS'' ''dftd3.dat'' that are provided as part of CP2K in a directory ''cp2k/data''
+  * You will need files named ''BASIS_MOLOPT'' ''GTH_POTENTIALS'' ''dftd3.dat'' that are provided as part of CP2K in a directory ''cp2k/data'', unless the code has been compiled with the proper flag ('' -D__DATA_DIR'') so that these are found automatically.
-  * Use a job script to submit jobs on the cluster, an example job submission script might look like (TODO: adjust for environment)
+  * Use a job script to submit jobs on the cluster, an example job submission script might look like
 <code - job>
-#!/bin/bash --login
+#PBS -N mode1
-#SBATCH --job-name=mode1
+#PBS -j oe
-#SBATCH --nodes=6
+#PBS -q dist_small
-#SBATCH --time=0:10:00
+#PBS -l nodes=4:ppn=16
-#SBATCH --account=ch5
+#PBS -l walltime=10:00
-aprun -n 144 -N 24 -d 1 cp2k.popt -i mode1.inp -o mode1.out
+#PBS -A cp2k2015
+cd $PBS_O_WORKDIR
+module purge
+module load cp2k/2.6
+prun cp2k.popt -i mode1.inp -o mode1.out
 </code>