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