problem with Berendsen barostat

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)

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.