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[lammps-users] Unstable NPT after NVT and box/relax minimization
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[lammps-users] Unstable NPT after NVT and box/relax minimization


From: benjamin geller <bgeller93@...24...>
Date: Wed, 9 May 2018 15:14:47 -0700

Hi all,

I was wondering if someone had any insight as to why a simulation would be stable during a box/relax minimization and NVT ensemble, but then immediately crash during an NPT ensemble. The errors I get during the NPT run are typical of an unstable simulation: segmentation fault, and non-numeric pressure. But the structure and simulation are completely stable during NVT.

My only guess is that it is due to the reaxFF potential used, however, I know that others have had no issue using the same reactive force field for npt simulations of alpha quartz. I have attached an input and output file. If you have any insight please let me know.

Thanks,

Benjamin Geller

Attachment: in.quartz.reax.eq
Description: Binary data

Attachment: quartz.hex2.job.out
Description: Binary data