LAMMPS run problems – LAMMPS General Discussion

Hi,
Recently i use three types of interatomic potential (eam/alloy, eam/fs, bop) for my system (Fe-Cu-H) and perform an energy minimization of the atomic coordinates of the system ,I meet an error that is ‘segmentation fault’. The version of LAMMPS is lammps3Mar20. The system has more than 650000 particles and does not include any dynamics process. I’ve successfully run the system without hydrogen atoms charging, and everything worked fine. Any comments/suggestions are highly appreciated. Thanks in advance!


This sounds like your problems are due to an “abuse” of the hybrid pair style. Even if you would not get a segmentation fault, you would probably get bad results.

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