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--- howto:vasp [2016/04/05 11:07]
kgovender created
+++ howto:vasp [2024/08/12 17:12] (current)
alopis
@@ Line 1: / Line 1: @@
+====P4vasp====
+Please also see P4vasp for postprocessing etc.
+[[howto:p4vasp|http://wiki.chpc.ac.za/howto:p4vasp]]
 ====VASP====
+**NOTE:** The CHPC does **NOT** hold a license for VASP and the software is only accessible to those who have a valid license of their own.
+You need to ensure that the relevant VASP files are in the directory were you wish to submit your job from.
+Run **qvasp_5.3** or **qvasp_5.4.1** (and press **<TAB>** key to see available options) for example in order to generate a PBS script and submit a job to the cluster.
+Examples of the script are provided below:
+**Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available:
+  module load chpc/easy_scripts
+ Examples of input required for these scripts are provided below.
+                    EXAMPLE1
+  Enter project name/shortname
+  CHEM0100
+  Enter job name
+  test
+  Enter number of nodes on which to run job
+  Enter total walltime (hour:minute)
+:00
+  Enter email address
+  testing@gmail.com
+  Generated pbs file for test
+  Do you wish to submit job to cluster (y/n)
+  y
+    EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
+  Enter project name/shortname
+  CHEM0100
+  Enter job name
+  test
+  Enter number of nodes on which to run job
+  Enter total walltime (hour:minute)
+  Enter email address
+  testing@gmail.com
+  Generated pbs file for test
+  Do you wish to submit job to cluster (y/n)
+  y

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