exercises:2015_pitt:gga
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exercises:2015_pitt:gga [2015/03/02 15:54] – [Required Files] vondele | exercises:2015_pitt:gga [2015/03/03 08:21] – [1. Task: Familiarize yourself with system and setup] vondele | ||
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* Use vmd to vizualize the geometries (provided below) named '' | * Use vmd to vizualize the geometries (provided below) named '' | ||
* To edit the input files provided below, use an editor such as '' | * To edit the input files provided below, use an editor such as '' | ||
- | * You will need files named '' | + | * You will need files named '' |
- | * Use a job script to submit jobs on the cluster, an example job submission script might look like (TODO: adjust for environment) | + | * Use a job script to submit jobs on the cluster, an example job submission script might look like |
<code - job> | <code - job> | ||
- | #!/ | + | #PBS -N mode1 |
- | #SBATCH | + | #PBS -j oe |
- | #SBATCH --nodes=6 | + | #PBS -q dist_small |
- | #SBATCH | + | #PBS -l nodes=4:ppn=16 |
- | #SBATCH | + | #PBS -l walltime=10:00 |
- | aprun -n 144 -N 24 -d 1 cp2k.popt -i mode1.inp -o mode1.out | + | #PBS -A cp2k2015 |
+ | |||
+ | cd $PBS_O_WORKDIR | ||
+ | |||
+ | module purge | ||
+ | module load cp2k/2.6 | ||
+ | |||
+ | prun cp2k.popt -i mode1.inp -o mode1.out | ||
</ | </ | ||
exercises/2015_pitt/gga.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1