Run VASP on Cluster¶
A license is required to use Vasp
- Covers how to run default verison of vasp on cluster, which is Vasp 5.3.3
module avail vaspto see other verisions. Keep in mind if you load a different version of Vasp you might have to load diferent versions of the modules Vasp relies on.
When submitting a GPU job, you should change the compute mode to
For example, submit your interactive jobs as follows:
qsub -I -q QUEUE_NAME -l nodes=1:ppn=20:gpus=2:default
Example PBS Script¶
- Can be found here
#PBS -N vasp_job #PBS -A [Account] #PBS -j oe #PBS -o vasp_job.output.$PBS_JOBID #PBS -l walltime=4:00 #PBS -l nodes=32:ib #PBS -q inferno #Start from the directory that I submitted this job from cd $PBS_O_WORKDIR #Load the necessary modules module load intel/14.0.2 mvapich2 fftw/3.3.4 mkl/11.2 vasp #This command will automatically run vasp on the 32 processors assigned to the job mpirun -rmk pbs vasp &> VASP_job.out #Note: Gamma-only and non-collinear versions of vasp are available.
Important: Loading Vasp¶
- To load Vasp 5.3.3 (default version on cluster) it is important you load the correct dependent modules as well as the Vasp module
- Loading Vasp and its dependent modules is done in the PBS script, as seen in the line:
module load intel/14.0.2 mvapich2 fftw/3.3.4 mkl/11.2 vasp