Submitting Batch Jobs
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esp-ver-bsub <version> myscript.py
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Example script:
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#!/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)
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