Dear LAMMPS users and developers, I have 2 molecules that will eventually dissociate during the simulation. I would like the simulation to print “Fragmentation” and quit when the distance between the center of mass of the 2 molecules is greater than a certain value. Here is my code: compute cc1 all chunk/atom molecule compute com all com/chunk cc1 variable distance equal sqrt(…

Dear Lammps users, I am using the ATC package of LAMMPS and at the moment I am working on the in.eshelby_static example. This test calculates the J-integral for a sequence of different loads for a system with a crack tip. In the example, concentric loops around one/both of the crack tips are made and boundary_integral of eshelby stress tensor is calculated and stored in the GLOBA…

Error in first runing of LAMMPS example (crack) after installation: " The system can not find the file specified #lammps:lammps-installation 1 post - 1 participant Read full topic

The periodic system was composed of 5 molecules each of methane, propene, o -xylene, and benzene plus 200 molecules of oxygen. The system was minimized using low-temperature MD and then equilibrated at 2500 K using a temperature damping constant of 0.1 ps and a MD time step of 0.1 fs. Starting with the equilibrated configuration, an NVT−MD simulation was performed at 2500 K using a…