[ase-users] LAMMPS in ASE

[Efrem Braun]

I'm struggling with using LAMMPS in ASE. I can get LAMMPS working and ASE
working, but I can't even run the example script in lammpslib (
https://svn.fysik.dtu.dk/projects/ase-extra/trunk/ase/
calculators/lammpslib.py).

First I get the error that "al" and "h" can't be added together. This is
easily fixed by running the setup with the line "alh = Atoms('AlH',
cell=(a, a, a), pbc=True)". Then I get an MPI_ABORT error, which I can't
figure out. The presence of the first error makes it appear that lammpslib
is not being updated/supported by ASE, since this issue was documented a
year and a half ago (https://listserv.fysik.dtu.dk/pipermail/ase-users/2016-
August/003080.html). So I'm not sure how much effort I should even try to
put into trying to figure this out. Is LAMMPS basically not being supported
anymore?

Efrem Braun
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180316/09c52cf9/attachment.html>