I’ve been trying to start a simulation with a hybrid of AIREBO, Tersoff and LJ potentials. I noticed that when I switch on the LJ option in the AIREBO function, the simulation doesn’t run on my cluster. However, when the LJ option is switched off, it runs perfectly okay on the cluster. The simulation starts fine with the torsion option switched on or off.
Strangely, this problem does not show up when run on a serial version of LAMMPS i.e. switching on/off the LJ option doesn’t affect anything.
Has anyone encountered a similar problem or has any idea why things are like that?