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Re: [lammps-users] problem with Berendsen barostat
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Re: [lammps-users] problem with Berendsen barostat


From: Stefan Paquay <stefanpaquay@...24...>
Date: Fri, 25 May 2018 10:52:12 -0400

There must be something wrong with your input. Just running the Nosé-Hoover thermostatted variant without a barostat leads to lost atoms due to the molecular energy blowing up.

On Fri, May 25, 2018 at 8:07 AM, xdyang <xdyang@...7134...> wrote:

Dear LAMMPS users,


I want to simulate 14490 SPC/E water molecules in NPT ensemble.

Both Nose-Hoover barostat and Berendsen barostat are tested.

The Nose-Hoover one can run smoothly, but the Berendsen barostat always gives the error “Non-numeric box dimensions - simulation unstable (../pppm.cpp:1913)”.

 

Please find the full .in scripts and the .data file from the attachment.


Thank you very much.


Xuedan Yang

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