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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,
Yiran

--------------------------------
张屹然(Yiran Zhang)
清华大学燃烧能源中心

Center for Combustion Energy
Tsinghua University, Beijing, China

Tel:18813080539

E-mail:zyrjewelz@...414...