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Re: [lammps-users] [EXTERNAL] Re: Segementation fault error while modeling atom bombardment over bulk strucuture using Reaxx FF.
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Re: [lammps-users] [EXTERNAL] Re: Segementation fault error while modeling atom bombardment over bulk strucuture using Reaxx FF.


From: Pascal Brault <pascal.brault@...2724...>
Date: Mon, 6 Aug 2018 21:12:52 +0200

Hi
Which BCH reaxff force field are you using ? The one from 
CBN.ff: (C/H/B/N)

Sung Jin Pai, Byung Chul Yeoa and Sang Soo Han  Reactive force field for the improved design of liquid CBN hydrogen storage materials Phys. Chem. Chem. Phys., 2016, 18, pp 1818-1827

  • forcefield for studying liquid CBN (carbon-boron-nitrogen) hydrogen-storage materials.
  • Branch: combustion.
If yes, it could not be suitable for your problem while Hydrogen Boron bonds are not included, if I well remember. If true it can induce such « segmentation fault »



Le 6 août 2018 à 19:24, Moore, Stan via lammps-users <lammps-users@lists.sourceforge.net> a écrit :

Could