howto:liggghts
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howto:liggghts [2015/01/27 13:57] agill created |
howto:liggghts [2021/12/09 16:42] (current) |
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| LIGGGHTS and lammps at the CHPC | LIGGGHTS and lammps at the CHPC | ||
| - | The molecular dynamics code lammps and the LIGGGHTS descreet element method code developed from it are now installed at the CHPC, although only limited support is available for them at this point. | + | The LIGGGHTS descreet element method code is installed at the CHPC, although only limited support is available for them at this point. |
| - | In either case, the directory contains a file named lammps_env or liggghts_env. This should be sourced from your submit script before running | + | < |
| + | At present this does not support VTK output, though this will be corrected in the near future. | ||
| + | A module for the older version 3.6 is also available. | ||
| + | |||
| + | An example script | ||
| + | |||
| + | <file bash liggghts.qsub> | ||
| + | # | ||
| + | #PBS -P projectid | ||
| + | #PBS -l select=3: | ||
| + | #PBS -q normal | ||
| + | #PBS -l walltime=01: | ||
| + | #PBS -o / | ||
| + | #PBS -e / | ||
| + | #PBS -m abe | ||
| + | #PBS -M username@email.co.za | ||
| + | ### load the LIGGGHTS module | ||
| + | module add chpc/ | ||
| + | ##### Running commands | ||
| + | # The -d option used with moab no longer works. | ||
| + | export PBS_JOBDIR=/ | ||
| + | # Explicitly change to the job directory | ||
| + | cd $PBS_JOBDIR | ||
| + | nproc=`cat $PBS_NODEFILE | wc -l` | ||
| + | mpirun -np $nproc liggghts < in.lj > ligghtsrun.out | ||
| + | </ | ||
/app/dokuwiki/data/attic/howto/liggghts.1422359828.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
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