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Re: [lammps-users] GCMC crashes with "Out of range atoms" error but the system is fine when running regular MD
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Re: [lammps-users] GCMC crashes with "Out of range atoms" error but the system is fine when running regular MD


From: Steve Plimpton <sjplimp@...24...>
Date: Wed, 15 Nov 2017 13:55:07 -0700

If it runs fine w/out the fix gcmc command, possibly
it is making insertions that lead to bad geometries
and the out-of-range error.  Aidan (Ccd) may have
an idea.

Steve


On Fri, Oct 27, 2017 at 3:36 PM, Luis Ruiz <lar739.lr@...24...> wrote:
Dear LAMMPS users,

My system is periodic in every dimension and it has water confined between two graphene sheets (the direction of confinement is the x-axis, the sheets are in the yz plane). I apply the fix gcmc to the water molecules only.

The fact that I am able to run regular MD on the system, tells me that the error is more likely to be in the input file settings than in the system geometry itself. I cannot see anything blatantly wrong in my input file, but I don't really have any experience with GCMC.

I use a 2016 LAMMPS installation in Cori, a NERSC supercomputer.

Any help would be greatly appreciated. I have attached here inputs and outputs of the simulation.

Best,
Luis

--
Luis A. Ruiz Pestana, PhD
Postdoctoral Fellow
University of California, Berkeley
Lawrence Berkeley National Laboratory
Berkeley, CA 94720

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