hbondchk failed ReaxFF

Hi,
I am running ReaxFF simulations for polymer systems. During the tensile simulation I am getting this error :

step90239-hbondchk failed: H=113 end(H)=4190 str(H+1)=4188

Is there any particular reason for this error?

Regards.

Hi.

The immediate reason is that there is not enough memory allocated for hbonds. Reax/c allocates memory dinamically, based on the initial configuration and some assumptions on how fast the number of bonds or hbonds will change. These assumptions may not suit the systems with high inhomogeneities or where a lot of atoms move between processors.

You can try to suppress the error by making reax reserve more memory (safezone and mincap keywords of pair_style command). For more detailed meaning of these keywords take a look at the source code.

Regards,
Oleg

Dundar Yilmaz <[email protected]> 12 апреля 2014 г. 22:42:11 написал: