Energy in kcal/mol or Hartree??

Hi everyone,

I am currently minimize a single molecule with reaxff force field.
Timestep is set to be 0.1fs. REAL units is used at first, then electron units
is also used as a comparation. After the optimization is done, I checked
the energy. Something seems not right. In both units systems, the two
log files give the same energy value. How is that possible?
I know each unit system has its own default timestep. But I don’t think that
could affect the unit of energy. Anyone has any suggestions?

Here is some snatch of the log files:

2014-12-04 9:53 GMT+01:00 lammpsmaillist <[email protected]...>:

Hi everyone,

I am currently minimize a single molecule with reaxff force field.
Timestep is set to be 0.1fs. REAL units is used at first, then electron
units
is also used as a comparation. After the optimization is done, I checked
the energy. Something seems not right. In both units systems, the two
log files give the same energy value. How is that possible?

Normally, ReaxFF potential files contain parameters for real units, which
means you should (a) use real units in your simulation or (b) modify the
potential file so that it is in the units you want to use. Lammps doesn't
know how to figure out in what units you supply your parameters, and just
assumes it are the ones you've set. So if you use electron units with
ReaxFF, Lammps will read the potential files as if it is in electron units
(although it isn't).

Kristof