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Re: [lammps-users] ill formed system with huge pressure
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Re: [lammps-users] ill formed system with huge pressure

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 24 Jul 2017 09:53:16 -0400

On Sun, Jul 23, 2017 at 10:57 AM, Meral Sharkas via lammps-users <> wrote:
Dear Lammps users,

May I ask please what are the reasons of having a very high starting pressure of the system and continues to increase during equilibration in addition to the volume.

I used a CIF file and also developed the structure by myself and got the same results and as for the potential, I used the same as that in the literature.

I was equilibrating with NPT but after searching in the mailing list, I checked what happens at NVT and pressure was found to be extremely high at the start.

I found Steve describing such systems as "ill formed system with huge pressure", can you please clarify what does that mean and give me a hint to solve this issue.

​it most likely means, that you didn't convert your CIF data correctly or didn't apply the forcefield correctly and thus have an initial configuration with high potential energy. or expressed differently: your system doesn't "want" to be where you put it. or simply GI-GO.



I appreciate if you can help.


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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.