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.