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VASP: Difference between revisions
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If you are licensed to use VASP you may download the source code from the [https://www.vasp.at/ VASP web site] and build custom versions. See [[Installing software in your home directory]] and [http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP Installing VASP]. | If you are licensed to use VASP you may download the source code from the [https://www.vasp.at/ VASP web site] and build custom versions. See [[Installing software in your home directory]] and [http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP Installing VASP]. | ||
== Example of a VASP job script == | == Example of a VASP job script == <!--T:15--> | ||
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The following is a job script to run VASP in parallel using the Slurm job scheduler: | The following is a job script to run VASP in parallel using the Slurm job scheduler: | ||
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{{File | {{File | ||
|name=vasp_job.sh | |name=vasp_job.sh | ||
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}} | }} | ||
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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. | 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. | ||
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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 | 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 | ||
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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 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]]. | ||
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If you want to use 32 or more cores, please read about [[Job_scheduling_policies#Whole_nodes_versus_cores|whole-node scheduling]]. | If you want to use 32 or more cores, please read about [[Job_scheduling_policies#Whole_nodes_versus_cores|whole-node scheduling]]. | ||