[lammps-users] Typo in previous mail

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1

Hi all,

   I am very sorry but there were some typos in the last e-mail with subject
'pressure calculation'. The routine that I wrote for pressure calculation should
be as follows:

2

I suggest you look at what LAMMPS is doing and compare
to your code. See compute() in pair_lj_cut.cpp and compute_pressure.cpp
where the virial is computed, then converted to pressure.

Steve