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VASP: Difference between revisions
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*The above job script requests four CPU cores and 4096MB memory (4x1024MB). | *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. | *<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 | *<VERSION> is the VASP version that you would like to run, 4.6, 5.4.1, 5.4.4 or 6.1.0. | ||
*<VASP> is the name of the executable. The above section "Executable programs" shows the various executables that you can choose for each version. | *<VASP> is the name of the executable. The above section "Executable programs" shows the various executables that you can choose for each version. | ||
{{File | |||
|name=vasp_gpu_job.sh | |||
|lang="sh" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --account=<ACCOUNT> | |||
#SBATCH --cpus-per-task=1 # number of CPU processes | |||
#SBATCH --gres=gpu:p100:1 # Number of GPU type:p100 (valid type only for cedar) | |||
#SBATCH --mem=3GB # memory | |||
#SBATCH --time=0-00:05 # time (DD-HH:MM) | |||
module load vasp/<VERSION> | |||
mpiexec <VASP> | |||
}} | |||
*The above job script requests one CPU core and 1024MB memory. | |||
*The above job script requests one GPU type p100 which is only available in cedar. For any other machines please see which GPU type is available | |||
*The above job uses mpiexec to run vasp. | |||
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