|Date:||Fri, 25 May 2018 20:07:21 +0800|
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.