[ase-users] LAMMPS in ASE

Simon P. Rittmeyer simon.rittmeyer at tum.de
Fri Mar 16 10:03:27 CET 2018


HI Efrem,

we have a modified version of lammpslib.py on the current master branch. With the next release it will be part of ase. So just wait some days until Ask and Jens announce the latest release and check again.

Of course, you can also check lammpsrun instead.

Best
Simon

> Am 16.03.2018 um 08:19 schrieb Efrem Braun via ase-users <ase-users at listserv.fysik.dtu.dk>:
> 
> 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
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