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 [2020/11/17 11:03] – [Submission script] tjiang | faq:chimie:vasp [2021/10/08 13:48] – [Submission script] tjiang | ||
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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 17: | Ligne 22: | ||
#source / | #source / | ||
- | module load vasp/5.4.1_ompi1.8.8_intel15.0.2 | + | #For vasp 6.2.0, we need to source the intel mpi mpivars script to properly set environment |
- | #module load vasp/5.3.5 | + | #module load vasp/6.2.0_intel_suite2019.5 |
+ | #source / | ||
# for OpenMP + multithreaded MKL | # for OpenMP + multithreaded MKL | ||
Ligne 46: | Ligne 53: | ||
else | else | ||
- | echo "/ | + | echo "/ |
- | | + | |
fi | fi | ||
# Using /tmp as scratch instead | # Using /tmp as scratch instead |