Dear Lammps users,

For AIREBO potential if I dump the total forces(fx, fy, fz) acting on each

atom and the calculate the total pressure using the formula

P = (N k_B T)/V + sum_i(r_i.f_i)/d V

where d is the dimensionality and sum_i means summation over i(from 1 to N),

then it should be equal to the thermodynamic pressure calculated by LAMMPS

right?

But when I do this the two pressures does not match(They differ by some

factor of the order of 2 or 3). I have used proper units for every

parameter and calculated the pressure P in bar.

Are the two pressures likely to be different?

Thanks.

C.M.