Submitting Batch Jobs
esp-ver-bsub <version> myscript.py
Example script:
#!/usr/bin/env python
#LSF -q suncat-test -n 2 -o H.log -e H.err
from ase import optimize
from ase import Atoms
from espresso import espresso
a=Atoms('H2',[[0,0,0],[0.9,0,0]],cell=(3,3,3))
calc = espresso(pw=400,dw=4000,kpts=(1,1,1),nbands=-5,xc='BEEF')
a.set_calculator(calc)
qn = optimize.QuasiNewton(a,trajectory='relax.traj')
qn.run(fmax=0.01)
Versions
Version |
Date |
Comment |
1 |
12/3/2012 |
initial version |
2 |
12/5/2012 |
use mkl fftw |
3 |
12/7/2012 |
UNSTABLE version: developers allowed to change espresso.py. Users can overwride espresso.py by putting their own espresso.py in directory $HOME/espresso |
4 |
12/10/2012 |
update to the latest svn espresso-src and espresso python |