[lammps-users] Restarting AIREBO

Hi,

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?

Regards,
Zhun-Yong

What do you mean by it doesn't run? An error, a crash, it hangs?

Steve

It hangs when the LJ option is switched on but runs when the latter is switched off.

Zhun-Yong

2008/8/18 Steve Plimpton <[email protected]…24…>

Can you post the data file the input script reads in?

Steve

This was a bug when using pair_style airebo as part of pair_style hybrid.
Just posted a 19Aug08 patch that seems to fix it. Also, you probably
want to use pair_style hybrid and not hybrid/overlay in your script, since
you aren't using two potentials for any interaction between the same two
atoms.

Steve

Hi Steve,

Thanks for fixing this bug. It's a real lifesaver.

Zhun-Yong

2008/8/19 Steve Plimpton <[email protected]>: