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.
file.tar.gz (632 KB)