|From:||"Dzepina, Branislav" <b.dzepina15@...68...>|
|Date:||Wed, 21 Jun 2017 10:39:33 +0000|
It seems my mistake was in thinking that feedback for the fix NPT was the averaged pressure, rather than the x component of the pressure tensor. This explains why at much higher temperatures (well past the melt temperature), P_ave is approx. equasl P_xx than at lower (semi-solid) temperatures. Thank you for your reply, I hope this helps anyone experiencing similar issues.
From: Axel Kohlmeyer [mailto:akohlmey@...24...]
On Wed, Jun 21, 2017 at 5:59 AM, Dzepina, Branislav <b.dzepina15@...68...> wrote:
that is the total averaged pressure over Pxx, Pyy, Pzz.
however with your fix npt command, you are only adjusting the x-dimension of your box according to Pxx.
so you should output and monitor pxx to determine whether fix npt is working as expected.