ReaxFF with hybrid pair style: hbondchk failed

Dear LAMMPS users,

I encountered a problem when trying to use ReaxFF (reax/c) as part of a hybrid potential. When one of the two atom types is H and the other is declared as NULL, the simulation immediately terminates with “hbondchk failed”. The error does not occur if the NULL atom type is declared as, for example, “C” and hybrid/overlay is used. Knowing that the problem is related to memory allocation, I also tried increasing safezone and mincap, but it did not help.

The accompanying simple input script “in.test” with the data file “test_input.dat” illustrates the problem. The number of atoms is quite large (80), because reducing the number to a few atoms may mask the problem. I noticed that changing the boundary to “f f f” helps in this test input, but it does not help for the more complicated system I’m trying to simulate.

I’m running the 21 Oct 14 version of LAMMPS in serial.

Thanks for any help in solving this problem,


ffield.reax (7.78 KB)

in.test (254 Bytes)

test_input.dat (3.14 KB)

Try increasing the skin distance when you see a bondchk or a hbondchk error.