[ase-users] Using ASE with lammps

[Holesinger, Jacob Alan]

Hi all,
Me and my mentor are new to ASE and we were trying to use it with LAMMPS.  However, we keep getting this OS error and are unsure how to deal with it

Traceback (most recent call last):
  File "N2Cu.py", line 13, in <module>
    e_slab = slab.get_potential_energy()
  File "/Users/jacob/ase/ase/atoms.py", line 645, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File "/Users/jacob/ase/ase/calculators/lammpsrun.py", line 134, in get_potential_energy
    self.update(atoms)
  File "/Users/jacob/ase/ase/calculators/lammpsrun.py", line 150, in update
    self.calculate(atoms)
  File "/Users/jacob/ase/ase/calculators/lammpsrun.py", line 168, in calculate
    self.run()
  File "/Users/jacob/ase/ase/calculators/lammpsrun.py", line 230, in run
    stdin=PIPE, stdout=PIPE)
  File "/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/subprocess.py", line 710, in __init__
    errread, errwrite)
  File "/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/subprocess.py", line 1335, in _execute_child
    raise child_exception
OSError: [Errno 2] No such file or directory


Is this happening just because ASE cant find the LAMMPS executable?  I believe we have our LAMMPS_COMMAND variable pointing in the right place to our lmp_mac executable.
Sorry if this is a stupid question.  We haven't really got our feet on the ground with this yet.

Thanks,
 Jacob and Filip


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