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→Example of a VASP job script
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== Example of a VASP job script == | == Example of a VASP job script == | ||
The following is a job script to run VASP | The following is a job script to run VASP in parallel using the Slurm job scheduler: | ||
{{File | {{File | ||
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|contents= | |contents= | ||
#!/bin/bash | #!/bin/bash | ||
#SBATCH --account= | #SBATCH --account=<ACCOUNT> | ||
#SBATCH --ntasks=4 | #SBATCH --ntasks=4 # number of MPI processes | ||
#SBATCH --mem-per-cpu=1024M | #SBATCH --mem-per-cpu=1024M # memory | ||
#SBATCH --time=0-00:05 | #SBATCH --time=0-00:05 # time (DD-HH:MM) | ||
module load vasp/<VERSION> | module load vasp/<VERSION> | ||
srun <VASP> | srun <VASP> | ||
}} | }} | ||
The above job script | The above job script requests four CPU cores and 4096MB memory (4x1024MB). <ACCOUNT> is a Slurm account name; see [[Running_jobs#Accounts_and_projects|Accounts and projects]] if you don't know what to put there. <VERSION> is the VASP version that you would like to run, 4.6 or 5.4.1. <VASP> is the name of the executable. The above section "Executable" shows the various executables that you can choose for each version. | ||
submit the job from | VASP uses four named input files: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job. The submit the job from that directory with | ||
sbatch vasp_job.sh | sbatch vasp_job.sh | ||
If you do not know how much memory you need for your job, prepare all your input files and then run <code>makeparam</code> in an interactive job submission. Then use the result as required memory for the next run. For more information about interactive jobs see [[Running jobs#Interactive_jobs|Interactive jobs]]. | |||
If you want to use 32 or more cores, please read about [[Job_scheduling_policies#Whole_nodes_versus_cores|whole-node scheduling]]. | |||
If you | |||
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[[Category:Software]] | [[Category:Software]] | ||
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