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Re: [lammps-users] Energy Minimization
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Re: [lammps-users] Energy Minimization

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 16 Jul 2017 16:52:42 -0400

On Sun, Jul 16, 2017 at 3:27 PM, Meral Sharkas via lammps-users
<> wrote:
> Dear Lammps users,
> I am new to the field, May I ask please how to know that the minimization
> step is done correctly? is it only by detecting the change of the energy of
> the system to a -ve low energy? or there should be another properties to be
> detected?

this is a rather philosophical question, and not at all specific to
LAMMPS, thus would be considered off-topic for this mailing list.
also, you first have to define exactly what you mean by "correctly".

in general terms, the software has to be programmed correctly, then
you have to provide a correct input (geometry and potential
parameters) and make sure that you set up the minimization protocol

that said, your line of questioning also seems to imply, that you
associate "correctly" with "find the absolute minimum". that
association is actually not proper. for any many dimensional system,
it is essentially impossible to do an exhaustive search, so there is
always a chance, that your system may get "stuck" in a (random?) local
minimum. different minimization algorithms and minimization protocols
are more or less affected by this and that is something where you have
to study text books and related published literature.

just try minimizing a system with the same number of atoms placed at
random positions and compare the resulting geometries.


> Thanks in advance
> Regards
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.