howto:lammps
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howto:lammps [2016/04/06 11:12] kgovender |
howto:lammps [2024/08/12 13:27] (current) alopis |
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| You need to ensure that the relevant LAMMPS files are in the directory were you wish to submit your job from. | You need to ensure that the relevant LAMMPS files are in the directory were you wish to submit your job from. | ||
| - | Run qlammps in order to generate a PBS script and submit a job to the cluster. | + | Run **qlammps** in order to generate a PBS script and submit a job to the cluster. |
| Examples of the script are provided below: | Examples of the script are provided below: | ||
| + | |||
| + | **Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available: | ||
| + | |||
| + | module load chpc/ | ||
| Examples of input required for these scripts are provided below. | Examples of input required for these scripts are provided below. | ||
| Line 10: | Line 14: | ||
| Enter project name/ | Enter project name/ | ||
| CHEM0100 | CHEM0100 | ||
| - | Enter job name | + | Enter input file (with extension) |
| test.lj | test.lj | ||
| Enter number of nodes on which to run job | Enter number of nodes on which to run job | ||
| Line 26: | Line 30: | ||
| Enter project name/ | Enter project name/ | ||
| CHEM0100 | CHEM0100 | ||
| - | Enter job name | + | Enter input file (with extension) |
| test.lj | test.lj | ||
| Enter number of nodes on which to run job | Enter number of nodes on which to run job | ||
/app/dokuwiki/data/attic/howto/lammps.1459933965.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
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