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--- pub:foundry [2023/08/18 19:42]
lantzer
+++ pub:foundry [2023/08/22 15:15] (current)
lantzer
@@ Line 886: / Line 886: @@
 Now you may run thermo-calc.
     Thermo-Calc.sh
+====Vasp====
+To use our site installation of Vasp you must first prove that you have a license to use it by emailing your vasp license confirmation to <nic-cluster-admins@mst.edu>.
+Once you have been granted access to using vasp you may load the vasp module <code>module load vasp</code> (you might need to select the version that you are licensed for).
+and create a vasp job file, in the directory that your input files are, that will look similar to the one below.
+<file bash vasp.sub>
+#!/bin/bash
+#SBATCH -J Vasp
+#SBATCH -o Foundry-%j.out
+#SBATCH --time=1:00:00
+#SBATCH --ntasks=8
+module load vasp
+module load libfabric
+srun vasp
+</file>
+This example will run the standard vasp compilation on 8 cpus for 1 hour. \\
+If you need the gamma only version of vasp use <code> srun vasp_gam </code> in your submission file. \\
+If you need the non-colinear version of vasp use <code> srun vasp_ncl </code> in your submission file.\\
+It might work to launch vasp with "mpirun vasp", but running "srun vasp" should automatically configure the MPI job parameters based on the configured slurm job parameters and should run more cleanly than mpirun.\\\
+There are some globally available Psudopoetentials available, the module sets the environment variable $POTENDIR to the global directory.

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