LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] GCMC crashes with "Out of range atoms" error but the system is fine when running regular MD
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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


From: Luis Ruiz <lar739.lr@...24...>
Date: Fri, 27 Oct 2017 14:36:03 -0700

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

Attachment: gcmc_lammps.tar.gz
Description: GNU Zip compressed data