Illegal angle in angle style table

Dear all,
I face a strange problem while reproducing the in the following link. I can run it in NVT ensemble but while it changes to NPT ensemble, an error generated:ERROR on proc 0: Illegal angle in angle style table (…/angle_table.cpp:631)

Could anyone help me?


Hi @chun_li,

This error message indicates that the computed angle value is a non-finite number so either that your configuration is unphysical or that atoms were lost.

In either case that means that something wrong is happening either because of your simulation setup or during dynamics and it is impossible to tell without more information.

Thanks. I see.