[lammps-users] Error with special bonds command

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1

Hi there

I’ve tested silica particle whose broken bonds at surface were treated with hydrogen atoms using CVFF forcefield. After a few steps of NVT simulations, my simulation stopped with following error message. When I visualized the results, hydrogen atoms at the surface atoms blowed up and both temperature and vdW energy were undesirably increased.

Silica_test.lammps05 (82.1 KB)

2

Dear Yen,
Could you please minimize your system before running the MD. That might be creating the problem.

Regards,
Vikas

2009/10/10 Seunghwa Yang <fafa77@…1440…>