reax/c not enough space for bonds

Hello!

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.

Steve

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.

Thanks,
Metin