Gao-Weber + ZBL potential for LAMMPS

Hello,

I want to use the Gao-weber + zbl potential for LAMMPS. I noticed on old thread on it here:

http://lammps.sandia.gov/threads/msg61176.html

I was wondering if there are any updates for this? Was it ever included in the LAMMPS distribution?

I know that Axel provided the src and potential files, but not sure if these are up to date with the current distro of LAMMPS.

Ben

Ahh, I had the wrong src filenames, I found them in the distro.

Thanks,

Ben

Ahh, I had the wrong src filenames, I found them in the distro.

​actually, they are *not* in LAMMPS proper, but only in the (now obsolete,
outdated and unmaintained​) LAMMPS-ICMS version.
the reason, we cannot merge them into upstream is, that we are still
waiting on the documentation.

axel.

I just started a simulation with SiC.gw.zbl and it appears to running smoothly. Is there something that I should be aware of that might not work properly?

Ben

I just started a simulation with SiC.gw.zbl and it appears to running
smoothly. Is there something that I should be aware of that might not work
properly?

​i don't know. the situation is pretty straightforward. as i mentioned, we
cannot add the code to upstream without documentation and there is no point
in checking, whether the code in LAMMPS-ICMS needs any updates or
corrections until it can be merged into upstream.​
i don't know anything about the physics of that particular potential (and
don't have the time or interest to teach it to myself), so i cannot write
the docs.

here is your chance for fame (and fortune?): read up on the relevant
publications, make the necessary checks, learn from the source, what
options are supported, and contribute the missing doc file. perhaps even
contribute a couple of simple test inputs.
once we have all the pieces, we'll make a proper review of the source to
see if it is still compatible with the current codebase (which it most
likely is) and stick it into our the automatic test pipeline and include it
into the official distribution.

axel.

I see, it actually appears to not really be working. I thought it was, but I see it it showing the error of unknown pair style when using GW/zbl.
The potential files are there in the potentials folder, but I guess the style is not recognized
Ben

I see, it actually appears to not really be working. I thought it was, but
I see it it showing the error of unknown pair style when using GW/zbl.
The potential files are there in the potentials folder, but I guess the
style is not recognized

​this looks like a typo. all style names in LAMMPS are lower case.​

I tried uppercase, because that’s how the input was provided by German. I also tried lowercase, and got the same error,

the versions in my local git repo have the style names all lower case. see attached.

gao-weber-styles.tar.gz (8.4 KB)

I still get the same error:

pair_style gw/zbl
ERROR: Unknown pair style (…/force.cpp:190)

I still get the same error:

pair_style gw/zbl
ERROR: Unknown pair style (../force.cpp:190)

​then you either didn't update/recompile your executable incorrectly or are
using an old executable or are doing something that is beyond my
imagination.

axel.