Re: [potfit-users] Potfit not writing Stillinger-Webber file in LAMMPS format

[Abu A. <abu...@gm...>]

Hi Daniel,
Sorry for the late reply. The warning you mentioned was not showing up.
Although, after using a global parameter for a1 and a2, lammps file was
written.

Thanks for your help!
Best Regards
--------------------------------------------
Abu Anand
Research Scholar
Computational Materials Engineering Laboratory
DL Pratt Building 176
Dept. of Materials Science and Engineering
University of Toronto
Mailing Address: 184 College St, Toronto, Ontario M5S3E4 Canada.
*abu...@ma... <abu...@ma...>*


On Sat, Dec 5, 2020 at 6:16 AM Daniel Schopf <sch...@gm...> wrote:

> Hi Abu,
>
> in the latest version of potfit there is an additional hint
> printed out with that particular warning:
>
> warning("Your potential is not supported by LAMMPS.\n");
> warning("Please ensure that the values a1 and a2 are the same,\n");
> warning("  either by using global parameters or by fixing them.\n");
>
> Can you also see that hint? If yes, did you make sure to
> fulfill that requirement? If that is the case, please provide
> some details how you did that and maybe also the
> input potential file, if possible.
>
> Thanks,
> Daniel
>
> Am Freitag, 4. Dezember 2020, 05:20:31 CET schrieb Abu Anand:
> > Hi,
> > I am trying to fit a binary Stillinger-Webber potential but potfit is not
> > writing the potential in LAMMPS format. It gives me the below warning
> > although the potfit website mentioned a LAMMPS format file will be
> written.
> >
> > [WARNING] Your potential is not supported by LAMMPS.
> >
> > Any help would be appreciated.
> > Thanks in advance.
> > Best Regards
> > --------------------------------------------
> > Abu Anand
> > Research Scholar
> > Computational Materials Engineering Laboratory
> > DL Pratt Building 176
> > Dept. of Materials Science and Engineering
> > University of Toronto
> > Mailing Address: 184 College St, Toronto, Ontario M5S3E4 Canada.
> > *abu...@ma... <abu...@ma...>*
>
>
>
>
>
>
> _______________________________________________
> potfit-users mailing list
> pot...@li...
> https://lists.sourceforge.net/lists/listinfo/potfit-users
>