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Re: [lammps-users] ReaxFF MD simulation problem
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Re: [lammps-users] ReaxFF MD simulation problem

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 14 Nov 2017 20:24:04 -0500

On Tue, Nov 14, 2017 at 7:55 PM, higuk <higuk@...7234...> wrote:

Dear All lammps users



I am trying to run simulation about the reaction of alkoxysilanes using ReaxFF.

Im faced with problems during simulations.

When Im performing ReaxFF MD using attached input script, the simulation stopped without any error messages. (There are 3328 atoms in the input structure.)

However, when Im running the simulation with a 1/2 scale structure, this simulation proceeds normally.

I used lammps-10Aug15 version and 28 processes. (SMP cores)


How can I solve this problem?

​your LAMMPS version is over 2 years old. you should upgrade. there have been many bugfixes and improvements since. nobody will look into fixing problems without confirmation that the problem hasn't been fixed already.
also, LAMMPS doesn't just stop without any kind of error message. it may​ just be, that you didn't look in the right place.
also, your input deck is missing the force field file your are using, so nobody can reproduce the run.



Pleases Help me.


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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.