Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
| faq:chimie:vasp [2020/06/24 10:15] – [Submission script] tjiang | faq:chimie:vasp [2022/03/01 12:36] (Version actuelle) – [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 / | ||
| - | module load vasp/5.4.1 | + | |
| - | #module load vasp/5.3.5 | + | #choose a version of vasp by uncommenting the corresponding section below |
| + | |||
| + | # vasp 5.4.1 | ||
| + | module load vasp/5.4.1_ompi1.8.8_intel15.0.2 | ||
| + | |||
| + | #For vasp 5.4.4, we need to source the intel mpi mpivars script to properly set environment | ||
| + | #module load vasp/5.4.4_intel_suite2019.5 | ||
| + | #source / | ||
| + | |||
| + | #For vasp 6.2.0, we need to source the intel mpi mpivars script to properly set environment | ||
| + | #module load vasp/ | ||
| + | #source / | ||
| # for OpenMP + multithreaded MKL | # for OpenMP + multithreaded MKL | ||
| Ligne 41: | Ligne 53: | ||
| else | else | ||
| - | echo "/ | + | echo "/ |
| - | | + | |
| fi | fi | ||
| # Using /tmp as scratch instead | # Using /tmp as scratch instead | ||
| Ligne 51: | Ligne 63: | ||
| cd " | cd " | ||
| + | #Creating POTCAR, contribution of Stephan | ||
| + | rm POTCAR ; for i in `awk ' | ||
| + | |||
| + | |||
| #for normal calculation | #for normal calculation | ||
| /bin/cp -f INCAR KPOINTS POTCAR POSCAR WAVECAR " | /bin/cp -f INCAR KPOINTS POTCAR POSCAR WAVECAR " | ||
| Ligne 71: | Ligne 87: | ||
| #cp -- WAVECAR CHG* OUTCAR POSCAR OSZICAR XDATCAR CONTCAR vasprun.xml " | #cp -- WAVECAR CHG* OUTCAR POSCAR OSZICAR XDATCAR CONTCAR vasprun.xml " | ||
| # Minimum copy back | # Minimum copy back | ||
| - | cp -rf OUTCAR POSCAR OSZICAR XDATCAR CONTCAR " | + | |
| + | bzip2 OUTCAR | ||
| + | #gzip OUTCAR | ||
| + | cp -rf OUTCAR.bz2 POSCAR OSZICAR XDATCAR CONTCAR " | ||
| # copy back for neb calculation, | # copy back for neb calculation, | ||
| #cp -rf OUTCAR POSCAR OSZICAR XDATCAR CONTCAR 00 01 02 " | #cp -rf OUTCAR POSCAR OSZICAR XDATCAR CONTCAR 00 01 02 " | ||
| # Zip OUTCAR to save space | # Zip OUTCAR to save space | ||
| cd " | cd " | ||
| - | bzip2 OUTCAR | ||
| - | #gzip OUTCAR | ||
| # Cleaning up | # Cleaning up | ||
| Ligne 85: | Ligne 102: | ||
| # The following part is only useful for users from the chemistry lab of ens-lyon. | # The following part is only useful for users from the chemistry lab of ens-lyon. | ||
| # Importing finished calculation into database | # Importing finished calculation into database | ||
| - | if [ ! -d "/ | + | #if [ ! -d "/ |
| - | mkdir "/ | + | # mkdir "/ |
| - | fi | + | #fi |
| - | export PYTHONPATH="/ | + | #export PYTHONPATH="/ |
| - | export PATH="/ | + | #export PATH="/ |
| - | import_vasp_calc -p -u " | + | #import_vasp_calc -p -u " |
| </ | </ | ||