I am still trying to run a simple shear flow. Since nvt/sllod was not carried over from LAMMPS, I am wondering if anyone knows any alternatives. Following LAMMPS guide for a simple shear, I can run a simulation with a deforming triclinic box with remap set to v. Normally, the nvt/sllod integration would update the velocities, positions, and control the temperature.
My thinking is it may be possible to do the integration with a fix move command. The temperature could also be controlled by smartly setting the velocity components. The nve/sphere integration is turned off since the fix move now performs the integration. For a temperature of 1.0 and shear strain rate of 10, I was thinking something like this might make sense:
variable peculiar atom 1.0
variable vxx atom y*10+normal(0,v_peculiar,15485867)
variable vyy atom normal(0,v_peculiar,123457)
variable vzz atom normal(0,v_peculiar,32452867)
fix moveall all move variable NULL NULL NULL v_vxx v_vyy v_vzz
Has anyone thought to try running a simple shear case in LIGGGHTS this way? My above approach does not work as the pressures get way too high. Any thoughts?
Thanks!