VASP in batch mode
- 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.
- Create a directory for running VASP
- Obtain a copy of the VASP executable and store it in this directory.
- Download copies of all the input files from the VASP page.
- Save these input files to the new directory.
- 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
- 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
- After the above preperations are complete, in a command terminal navigate to the folder containing all the VASP inputs.
- Either in the command window or within the ".bashrc" file, input the following command
- Enter the following command to submit the job to a cluster
qsub <name of pbs script>