VASP in batch mode

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Requirements

• VASP executable code. One may be purchased from the VASP website.
• Computer running a LINUX operating system.
• These instructions outline the method for executing VASP calculations in parrallel on a super computer.

Preparation

Step 1

• Create a directory for running VASP
• Obtain a copy of the VASP executable and store it in this directory.

Step 2

• Download copies of all the input files from the VASP page.
• Save these input files to the new directory.

Step 3

• Generate or obtain a Portable Batch System (PBS) script for cluster submission. A sample PBS script has been provided below. For information regarding PBS scripting refer to the Linux Documentaiton.
• Save the PBS script to the VASP directory.

#PBS -N NiSystem
#PBS -l nodes=4:ppn=4
#PBS -l walltime=05:00:00
#PBS -q q64p48h@raptor
#PBS -m ea
#PBS -r n
#PBS -V
cd $PBS_O_WORKDIR
mpirun -np 16 NAME_OF_EXECUTABLE

Step 4

• In a command terminal, navigate to the directory containing all the above files and enter the following command to open permission for the group to read, write, and execute:

   chmod 770 * 

Running the Calculations

1. After the above preperations are complete, in a command terminal navigate to the folder containing all the VASP inputs.
2. Either in the command window or within the ".bashrc" file, input the following command

   swsetup openmpi-intel-64

3. Enter the following command to submit the job to a cluster

   qsub <name of pbs script>