reax/c not enough space for bonds


I minimize energy of a dense aluminium hydride crystal using USER-REAXC module

I have the following error

p0: not enough space for bonds! total=94740 allocated=89337
application called MPI_Abort(MPI_COMM_WORLD, -14) - process 0

How can I increase the number of allocated bonds? May be I can do some
changes in source code.

Thank you

This is a question for Metin. Usually a memory
problem indicates something bogus about the
way you have set up your model.


Hello Konstantin,

In case, you have not already solved your problem at this point, there are 2 ways you can get around it.

1) As Steve pointed out, there may be a problem with your time-step parameter. The fact that reax/c runs out of space for bonds shows that your system is evolving rather too quickly (and not doing meaningful physics). I would suggest that you decrease your time-step length.

2) If you are certain about the physics done with your current set of parameters, but think that reax/c is not able to keep up with your system, you may try increasing the MIN_BONDS, SAFE_ZONE and SAFER_ZONE parameters defined in reaxc_defs.h and re-run your simulation after re-compilation. However, I strongly recommend the first option, not this one.