[ase-users] Unable to use LAMMPS via ASE

[Toma Susi]

Dear users,

We would really appreciate any information on running LAMMPS via ASE, even if just to confirm this works for some software configuration.

Thank you,
Toma


> On 22 Jun 2016, at 13:58, Toma Susi <toma.susi at univie.ac.at> wrote:
> 
> Dear all,
> 
>  We've been trying to use ASE with a LAMMPS calculator, both using the LAMMPSrun example (https://wiki.fysik.dtu.dk/ase/ase/calculators/lammpsrun.html) and the LAMMPSlib implentation (https://svn.fysik.dtu.dk/projects/ase-extra/trunk/ase/calculators/lammpslib.py) and the example found there.
>  
> Starting with the LAMMPSlib example script, first I should note that I get an error with just the atom addition "alh = al + h", but that's not the main issue.
>  
> If I try to run the script for just Al (or anything else), setting the calculator produces no error, but commands such as get_potential_energy() simply produce no output, and no errors, nothing.
>  
> ---------
>  
> Turning then to the LAMMPSrun implementation. When we try to run the simple example on the ASE wiki, we get the following error:
>  
> >>> print(NaCl.get_stress())
> Traceback (most recent call last):
> File "<stdin>", line 1, in <module>
> File "/home/daryoush/.local/lib/python2.7/site-packages/ase/atoms.py", line 716, in get_stress
> stress = self._calc.get_stress(self)
> File "/home/daryoush/.local/lib/python2.7/site-packages/ase/calculators/lammpsrun.py", line 141, in get_stress
> self.update(atoms)
> File "/home/daryoush/.local/lib/python2.7/site-packages/ase/calculators/lammpsrun.py", line 149, in update
> self.calculate(atoms)
> File "/home/daryoush/.local/lib/python2.7/site-packages/ase/calculators/lammpsrun.py", line 167, in calculate
> self.run()
> File "/home/daryoush/.local/lib/python2.7/site-packages/ase/calculators/lammpsrun.py", line 270, in run
> ''.format(cwd,exitcode))
> RuntimeError: LAMMPS exited in /tmp/LAMMPS-y73Ufn with exit code: /tmp/LAMMPS-y73Ufn.
> 
>  The mentioned tmp directory is empty, so that probably explains the error, but why is it empty?
> 
> --------
>  
> Some software version info:
>  
> Python 2.7.9 (default, Mar 1 2015, 12:57:24) 
> [GCC 4.9.2] on linux2 (Debian)
> ASE '3.11.0'
> LAMMPS (25 Sep 2015)
>  
> We can run ASE with other classical potentials and standalone LAMMPS with no problems.
>  
> Could someone please try if the example scripts really run, or provide an example that does?
>  
> Many thanks,
> Toma
>  
> Dr. Toma Susi
> Principal investigator
> FWF Project HeQuCoG
> University of Vienna, Austria
> http://mostlyphysics.net <http://mostlyphysics.net/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20160628/e835a3d7/attachment.html>