I am trying to simulate a system of polymer mixed with some CO2 molecules in the 16Mar18 version of LAMMPS with 24 MPI threads. I've attached the input file and the simplified data file containing 1 polymer chain and 20 CO2 molecules. In short, when I apply the rigid/nve/small or rigid/small fixes, the LAMMPS output stops at Timestep: 2.0 without ever showing any thermodynamic data. In contrast, if I simply delete the CO2 from the system and remove the fix, thermodynamic data is produced quite easily. Are there any particular commands that I may be missing in my input file for a mixed system like mine to work correctly?
All the best,
Bill K. Wheatle | Doctoral Candidate
The University of Texas at Austin | McKetta Department of Chemical Engineering | Cockrell School of Engineering
200 E. Dean Keeton St. Austin, TX 78712 | CPE 3.472 | bkw686@...7629....