|Date:||Thu, 21 Dec 2017 19:16:56 +0000|
Is it alright to share your input script for detail?
From: Axel Kohlmeyer <akohlmey@...24...>
Sent: Thursday, December 21, 2017 2:10:06 PM
To: Spearot, Douglas
Subject: Re: [lammps-users] Position of timestep command in input file
On Thu, Dec 21, 2017 at 1:44 PM, Spearot, Douglas <dspearot@...1447...> wrote:
it is difficult to give specific advice on a rather vague description.
you just need to observe carefully at which step you are seeing divergence of the trajectories and by how much.
please also keep in mind, that your results may be subject to some kind of metastability that is randomly triggered.