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Re: [lammps-users] Using multiple instances of Reax/c in Hybrid pair style
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Re: [lammps-users] Using multiple instances of Reax/c in Hybrid pair style


From: Rajesh <creativeidleminds@...24...>
Date: Sat, 19 May 2018 07:32:50 +0530

Dear Axel,
Thank you for the clarification. One should not always use same atom types in two different instances. 
Thank you.

On Fri, May 18, 2018, 22:36 Axel Kohlmeyer <akohlmey@...24...> wrote:


On Fri, May 18, 2018 at 12:07 PM, Rajesh <creativeidleminds@...24...> wrote:
Dear Axel
Thanks for your answer. But I didnt get what you say. I found in doc page 
There are two exceptions to this option to list an individual pair style multiple times. The first is for pair styles implemented as Fortran libraries: pair_style meam and pair_style reax (pair_style reax/c is OK). This is because unlike a C++ class, they can not be instantiated multiple times, due to the manner in which they were coded in Fortran. The second is for GPU-enabled pair styles in the GPU package. This is b/c the GPU package also currently assumes that only one instance of a pair style is being used.

This page indicates that hybrid style is ok with multiple instances of reax/c. I am still confused.

​what i am referring to is a general restriction that applies to *all* manybody pair styles.
even if you can use them multiple times, you *must* not have the same atom type referenced in two different pair styles.

axel.​

 

thanks.

On Fri, May 18, 2018 at 9:05 PM, Axel Kohlmeyer <akohlmey@...43...4...> wrote:


On Fri, May 18, 2018 at 10:25 AM, Steve Plimpton <sjplimp@...24...> wrote:
Most pair styles can be used multiple times in a single pair hybrid command.
The syntax is different than what you listed - see the doc page.
However, I don't believe reax/c allows it, b/c the code wasn't written
to allow it.

​for certain, it cannot work with overlapping atom types.​

​axel.​



It also does not likely make physical sense for the ReaxFF potetential.

Steve


On Wed, May 16, 2018 at 11:38 AM, Rajesh <creativeidleminds@...24...> wrote:
Dear users
Can I use reax/c multiple times in hybrid pair style with two different parameters files? like
pair_style hybrid  reax/c reax/c
pair_coeff * * reax/c ffield.reax.BN1 B  N
pair_coeff * * reax/c ffield.reax.BN2 H C N


Thank you.

Regards
Raj


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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.




--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.