Temperature, ke and pe are all well, except pressure (see attachment)

Hi all,

Dump file (atom.*.lj) has all the data in dimensionless unit, including mass, velocity, regular coordinates, and force on each atom.
atom.*.lj can be generated by running in.job.

Pressue_LJ.pdf shows the dimensionless pressure computation formula.

I believe I may make some mistake somewhere, but I failed to find it after trying for one week… Pls help.

Thanks for attention.

Pressure_LJ.pdf (74 KB)

in.job (775 Bytes)

I don't know what your question is.