Hi,
I have a question regarding dump custom sxx, syy, etc.
I am making uniaxial elongation of a bulk polyethylene box using
fix/uniaxial. My final strain in z is 0.5.(50 % elongation in z) and I
simulate a system of total 3000 atoms for 10 ns. I dump atomic stress values
(sxx, syy, etc.) and when I check these values, they are very large. To calculate the
normal stress along x at one time step, I add up all the x stress values for
all atoms at that time step (I calculate the other directions in the sam
way) I divide this value by total volume of the box since it's bulk
simulation. But the stress values are too high (on the order of teraPa-way
too high for polyethylene) Also the stress-strain curve does not start at
zero, there's stress even at the first time step. I know the value that
lammps gives includes a kinetic term and the inter-molecular interaction
term but not the intra-terms. I wrote down a code to calculate virial from
the intra-molecular interactions. The values from this code is much smaller
than the LAMMPS contribution. As a result, the overall stress-strain curve
is dominated by lammps results.
I was wondering what I'm doing wrong here. The units of virial is kcal/mol,
right?
Any help is appreciated, thanks so much,
Sezen