Dear LAMMPS users,
I'm working out the NEMD example that comes with the LAMMS tar file. I added two fixes:
fix 3 all ave/spatial 100 1 1000 y 0.0 0.0909091 vx vy norm sample file vel.profile units reduced
fix 4 all ave/spatial 100 1 1000 y 0.0 0.0909091 c_1[4] file stress.profile units reduced
in order to calculate the velocity gradient and the off-diagonal stress component s_xy. The velocity profile changes appropriately to the shear rate in the deform fix. However I don't get constant stress values s_xy
along the y-direction.
I've already tried to increase the simulation time, the number of atoms
and the shear rate. I presume, I have to adjust either the time-averaging or the number of bins in the y-direction, but I'm not sure how to?
With kind regards,
Thomas Wagner.