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Re: [lammps-users] units metal vs real -Reaxff
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Re: [lammps-users] units metal vs real -Reaxff


From: Oleg Sergeev <seoman@...567...>
Date: Thu, 19 Oct 2017 04:54:14 +0300

Hi Alexandra,
 
as a little addition to Axel's answer, I'd like to note that the force field itself is a function that transforms numbers into numbers (atomic coordinates to forces and energies). As atomic coordinates are the same in both real and metal units, the force field produces the same numbers. Errors appear when these numbers are interpreted (by a human, when one thinks the energies in the output are in eV, or by other parts of code, as in calculation of pressure). ReaxFF parameters are trained so that the numbers it gives are realistic in real units.
 
Oleg
 
18.10.2017, 17:06, "Alexandra Davila" <davila@...6924...>:

Hi lammps-users,

I have been calculating with reax force field some gold systems, I have
always used units real.

By error I did a calculation of the lattice with units metal, I was
wondering why the output of the potential energy for both runs (with
real and metal units) are the same. For real units energy should be
printed in kcal/mol and for metal in eV, or with reax the default is
real units (I think not)?

Probably I am making a very dummy mistake!

I attach the *in file!

thanks for the help!

lammps version:  Stable version (11 Aug 2017)

 

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