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Re: [lammps-users] Fix NPT aniso stabilises at incorrect pressure
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Re: [lammps-users] Fix NPT aniso stabilises at incorrect pressure

From: "Dzepina, Branislav" <b.dzepina15@...68...>
Date: Wed, 21 Jun 2017 09:59:05 +0000

Iā€™m looking at pressure as output by :

thermo_style custom press



From: Axel Kohlmeyer [mailto:akohlmey@...24...]
Sent: 21 June 2017 10:56
To: Dzepina, Branislav <b.dzepina15@...68...>
Subject: Re: [lammps-users] Fix NPT aniso stabilises at incorrect pressure




On Wed, Jun 21, 2017 at 5:13 AM, Dzepina, Branislav <b.dzepina15@...68...> wrote:

Dear Lammps users,


I am encountering some strange behaviour regarding an NPT fix.

I am trying to simulate a box of ~54,000 Fe atoms at high pressure (7.7GPa) and temperature which are described using a MEAM potential (Phys. Rev. B 89, 094102).

I run the simulation for 200k timesteps with periodic boundaries in all directions.

If I use the fix:


fix 2 all npt temp 1860 1860  0.1 iso 77000 77000 1


the pressure stabilises within 2000 timesteps to the correct value.

However, If I try applying the same pressure only in the x direction:


fix 2 all npt temp 1860 1860  0.1 x 77000 77000 1


the pressure  consistently stabilizes at ~10GPa throughout the entirety of the run.


A search through the forums brings up a user experiencing exactly the same problem ( . The problem in their thread

it would seem was the core-shell package.


Could I have a similar problem with the MEAM potential? Or is there something I am misunderstanding.

Any advice would be greatly appreciated.


ā€‹are you looking at the total pressure, or at the pxx compā€‹onent?












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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.