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[lammps-users] rerun error with reaxff: hbondchk failed:
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[lammps-users] rerun error with reaxff: hbondchk failed:

From: <zyrjewelz@...414...>
Date: Wed, 20 Dec 2017 06:32:34 +0800

Hi, I have a problem to ask for help. I ran a simulation with reaxff successfully, then I want to rerun the case by using rerun command. And in the rerun case, I got this error: step672000-hbondchk failed: H=83 end(H)=2128 str(H+1)=2127. I want to ask how to solve this problem. Becasue I have already ran the simulation successfully before. I think this problem might be in the rerun command or the reaxff code. Thank you very much for your help in advance!
Best wishes,

张屹然(Yiran Zhang)

Center for Combustion Energy
Tsinghua University, Beijing, China