Hello Lammps users and developers,
I ran into this error of “not enough space for hbonds. Total=1253 Allocated=1250” after about 1 ps of NPT simulation on a molecular system.
How do I increase the allocated number of hydrogen bonds ?
I checked the reaxc_defs.h file but didn’t see any parameter with “hbonds” or something similar in it.
This usually occurs when the density of the system or a region change significantly during a run, e.g. during a shock, deformation or simply NPT.
You may try with a more frequent neighbor list build, increase the safezone and mincap numbers of the pair_style command, and maybe run with a less aggressive strain rate (increase the pdamp in your case).