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logiciels:amber
Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentes Révision précédente | |||
|
logiciels:amber [2016/06/10 15:07] 164.81.157.90 |
logiciels:amber [2016/06/10 15:08] (Version actuelle) 164.81.157.90 |
||
|---|---|---|---|
| Ligne 89: | Ligne 89: | ||
| #!/bin/bash | #!/bin/bash | ||
| - | | + | #SBATCH --nodes=1-X |
| - | | + | #SBATCH --ntasks=X |
| - | | + | #SBATCH --time=XX: |
| #SBATCH --partition=normal | #SBATCH --partition=normal | ||
| #SBATCH --cpus-per-task=1 | #SBATCH --cpus-per-task=1 | ||
| Ligne 128: | Ligne 128: | ||
| j=$(( $i + 1 )) | j=$(( $i + 1 )) | ||
| # Run MD | # Run MD | ||
| - | | + | srun premed.MPI -O -i md.in -o ${crdname}_md${j}.out -p $topname.prmtop -c ${crdname}_md${i}.rst -r ${crdname}_md${j}.rst -x ${crdname}_${j}.mdcrd |
| # Compress mdcrd file to prevent storage issues and remove the uncompressed trajectory | # Compress mdcrd file to prevent storage issues and remove the uncompressed trajectory | ||
| tar -zcvf ${crdname}_${j}.mdcrd.tar.gz ${crdname}_${j}.mdcrd | tar -zcvf ${crdname}_${j}.mdcrd.tar.gz ${crdname}_${j}.mdcrd | ||
| Ligne 137: | Ligne 137: | ||
| #!/bin/bash | #!/bin/bash | ||
| - | | + | #SBATCH --nodes=1 |
| #SBATCH --time=02: | #SBATCH --time=02: | ||
| #SBATCH --partition=gpu | #SBATCH --partition=gpu | ||
| #SBATCH --cpus-per-task=1 | #SBATCH --cpus-per-task=1 | ||
| - | #SBATCH --gres=gpu** | + | #SBATCH --gres=gpu |
| topname=del | topname=del | ||
| crdname=del | crdname=del | ||
| Ligne 176: | Ligne 176: | ||
| j=$(( $i + 1 )) | j=$(( $i + 1 )) | ||
| # Run MD | # Run MD | ||
| - | | + | |
| # Compress mdcrd file to prevent storage issues and remove the uncompressed trajectory | # Compress mdcrd file to prevent storage issues and remove the uncompressed trajectory | ||
| tar -zcvf ${crdname}_${j}.mdcrd.tar.gz ${crdname}_${j}.mdcrd | tar -zcvf ${crdname}_${j}.mdcrd.tar.gz ${crdname}_${j}.mdcrd | ||
logiciels/amber.1465564037.txt.gz · Dernière modification: 2016/06/10 15:07 de 164.81.157.90
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