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Submitting batch jobs
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esp-ver-bsub |
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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) |
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 |