[lammps-users] ReaxFF Warning: trying to allocate

Hello LAMMPS community,

I’ve been attempting to use the reax/c pair style, using a ffield.reax file written for the original serial code. The units seemed compatible, and I was able to use box/relax with minimize to get a good initial configuration. When I start to run dynamics, after about 3000-5000 steps, it fails with the following message:

WARNING: trying to allocate -206158430208 bytes for array list:three_bodies. returning NULL.
ERROR: failed to allocate 54987545088 bytes for array list:three_bodies

This is running on 24 processors, with a 9,600 atom system. I know it’s overkill for such a small system, but I wanted to see how well it was scaling. Any insights? Here’s the basics of the script:

What version of LAMMPS are you using? There was a patch early in March that addressed a memory allocation issue. I had similar issues until I upgraded.


Shawn P Coleman

University of Arkansas
Mechanical Engineering