Charmm » History » Version 1
Gabriel Winckler, 26 Aug 2015 17:11
| 1 | 1 | Gabriel Winckler | h1. Charmm |
|---|---|---|---|
| 2 | 1 | Gabriel Winckler | |
| 3 | 1 | Gabriel Winckler | h2. Envio local, exemplos de scripts |
| 4 | 1 | Gabriel Winckler | |
| 5 | 1 | Gabriel Winckler | Informações sobre o uso direto do cluster local estão em [[SLURM|aqui]]. |
| 6 | 1 | Gabriel Winckler | |
| 7 | 1 | Gabriel Winckler | h3. MPI |
| 8 | 1 | Gabriel Winckler | |
| 9 | 1 | Gabriel Winckler | <pre> |
| 10 | 1 | Gabriel Winckler | #!/bin/bash |
| 11 | 1 | Gabriel Winckler | #SBATCH -t 3:00 -n 16 |
| 12 | 1 | Gabriel Winckler | |
| 13 | 1 | Gabriel Winckler | module load charmm |
| 14 | 1 | Gabriel Winckler | goo-job-nanny srun -n16 charmm < input.inp |
| 15 | 1 | Gabriel Winckler | </pre> |
| 16 | 1 | Gabriel Winckler | |
| 17 | 1 | Gabriel Winckler | |
| 18 | 1 | Gabriel Winckler | h3. Serial |
| 19 | 1 | Gabriel Winckler | |
| 20 | 1 | Gabriel Winckler | <pre> |
| 21 | 1 | Gabriel Winckler | #!/bin/bash |
| 22 | 1 | Gabriel Winckler | #SBATCH -t 3:00 |
| 23 | 1 | Gabriel Winckler | |
| 24 | 1 | Gabriel Winckler | module load charmm/c37b2-serial |
| 25 | 1 | Gabriel Winckler | goo-job-nanny charmm < input.inp |
| 26 | 1 | Gabriel Winckler | </pre> |