VASP: Difference between revisions

VASP (view source)

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 If you are licensed to use VASP you may download the source code from the [https://www.vasp.at/ VASP web site] and build custom versions. See [[Installing software in your home directory]] and [http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP Installing VASP].
+== Example of a VASP job script ==
+The following is a job script to run VASP as parallel using slurm job scheduler:
+{{File
+  |name=vasp_job.sh
+  |lang="sh"
+  |contents=
+#!/bin/bash
+#SBATCH --account=def-<SOMEUSER>
+#SBATCH --ntasks=4               # number of MPI processes
+#SBATCH --mem-per-cpu=1024M      # memory; default unit is megabytes
+#SBATCH --time=0-00:05           # time (DD-HH:MM)
+module load vasp/<VERSION>
+srun <VASP>
+}}
+The above job script uses 4 cpu's and 1024MB memory per cpu (in this case the total memory is 4x1024MB). <SOMEUSER> in above example is your PI's username, <VERSION> is the vasp version that you would like to run. It can be 4.6  or 5.4.1. <VASP> is the name of the executable. The above section "Executable" shows the various executables that you can choose for each vasp version.
+submit the job from the input file directory
+ sbatch vasp_job.sh
+Please note that:
+VASP uses 4 named input files: INCAR, KPOINTS, POSCAR, POTCAR. You can prepare VASP input files in a sub-directory per job.
+If you do not have any idea about how much memory you need for your job you can run "makeparam" first after you prepared all your input files and in an interactive job submission. Then use the result as required memory for the next run. For more information about interactive jobs please take a look [[Running jobs]]
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 [[Category:Software]]
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