problem with Berendsen barostat

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1

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

file.tar.gz (632 KB)

2

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.