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Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
faq:chimie:vasp [2020/06/24 08:37] – shellcheck ltaulell | faq:chimie:vasp [2022/03/01 12:36] (Version actuelle) – [Submission script] tjiang | ||
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# 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 | ||
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else | else | ||
- | echo "/ | + | echo "/ |
- | | + | |
fi | fi | ||
# Using /tmp as scratch instead | # Using /tmp as scratch instead | ||
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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 " | ||
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#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 | ||
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# 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 " |
</ | </ | ||