Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédenteProchaine révisionLes deux révisions suivantes | ||
| faq:chimie:vasp [2021/09/08 07:54] – [Submission script] tjiang | faq:chimie:vasp [2021/10/08 13:48] – [Submission script] tjiang | ||
|---|---|---|---|
| Ligne 12: | Ligne 12: | ||
| # Choose the version of vasp by loading the module file accordingly | # Choose the version of vasp by loading the module file accordingly | ||
| module use / | module use / | ||
| + | |||
| + | #choose a version of vasp by uncommenting the corresponding section below | ||
| + | |||
| + | # vasp 5.4.1 | ||
| + | module load vasp/ | ||
| #For vasp 5.4.4, we need to source the intel mpi mpivars script to properly set environment | #For vasp 5.4.4, we need to source the intel mpi mpivars script to properly set environment | ||
| Ligne 21: | Ligne 26: | ||
| #source / | #source / | ||
| - | module load vasp/ | ||
| - | #module load vasp/5.3.5 | ||
| # for OpenMP + multithreaded MKL | # for OpenMP + multithreaded MKL | ||
| Ligne 50: | Ligne 53: | ||
| else | else | ||
| - | echo "/ | + | echo "/ |
| - | | + | |
| fi | fi | ||
| # Using /tmp as scratch instead | # Using /tmp as scratch instead | ||