problems with AIREBO

Dear LAMMPS users

We are testing a number of different carbon potentials in LAMMPS, and most of them work fine. However, with AIREBO we see some very strange things indeed.

The most curious (and physically impossible!) observation is that changing the frequency of restart dumps affects the simulation itself. We also observe differences when the number of cpus is varied. A third problem is the frequent observation of dangerous neighbour list builds. Our suspicion is that some kind of memory management problem is occurring, and that perhaps all three behaviours are linked.

Below is a complete summary of the simulations we have performed, and the tests we have performed to-date in an attempt to isolate the problem.

Thanks in advance for your help.

Carla de Tomas

Research Associate
Curtin University

input (2.2 KB)

original_thermo (3.82 KB)

test1_thermo (3.28 KB)

test2_thermo (4.07 KB)

test3_thermo (7.85 KB)

test4_thermo (4.1 KB)

comparison plot.png