[ase-users] LAMMPS in ASE

[Efrem Braun]

Very happy to hear that LAMMPS is being supported! I switched over to the
development branch from the Gitlab repo, but unfortunately I'm still having
the same issue. Running "ase test" gives me "OK (skipped=71)", "ase test -c
lammpsrun" gives me  "OK (skipped=68)", and "ase test -c lammpslib" gives
me the same "MPI_ABORT was invoked on rank 0 communicator
MPI_COMM_WORLD..." error message that I was getting before. Like I
mentioned, I do have LAMMPS working in Python, so I don't know what I could
be doing wrong.

Assuming I'm able to get this fixed, I'd like to ask my more specific
question...The LAMMPS potential I'm trying to run has
bonds/angles/dihedrals defined. The actual LAMMPS input file reads:

atom_style      full
boundary        p p p
pair_style      lj/cut/coul/long 12.500
bond_style      harmonic
angle_style     hybrid fourier cosine/periodic
dihedral_style  harmonic
improper_style  fourier
kspace_style    ewald 0.000001
dielectric      1.0
pair_modify     tail yes mix arithmetic
special_bonds   lj/coul 0.0 0.0 1.0
box tilt        large
read_data       data.input
...(the actual running follows)

The "data.input" file is quite similar to what's found in
https://gitlab.com/ase/ase/blob/master/ase/test/lammpsdata/lammpsdata.py;
the only difference is that there are more atom types and the velocities
are not specified.

I don't think that lammpsrun will work for this, because I see no way to
feed a data file in. So lammpslib is probably the only way to go, which is
why I've been trying to get it to work. Obviously I'd prefer to figure this
out on my own before asking for help, but since I can't get lammpslib
working, I can't yet do this. And if I'm told that there's no way to do
this with lammpslib anyway, then it'd be nice to know that I shouldn't
waste time trying.

Efrem Braun

On Fri, Mar 16, 2018 at 2:03 AM, Simon P. Rittmeyer <simon.rittmeyer at tum.de>
wrote:

> 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/calcu
> lators/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
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
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