[ase-users] Unable to use LAMMPS via ASE

[Toma Susi]

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
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