Loss atoms in ReaxFF

Dear all
I am simulating the molecule(225 atoms) of Gold surface with SAM of SCH3 with ReaxFF (JPC 2011, 115, 10315). I did the simulation using EAM and Morse (hybrid) potential for the same system, it works well even upto 10ns. But for Reax it gives me a error (Lost atoms: original 225 current 224) after few ps. Even I used unwrap condition.
.
Thanking you in advance

Regards
Mathi

Impossible to diagnose w/out more information.

Steve

Sorry. Here is the input script and other required files to run my system.
Thanks
Mathi

gold.data (12.8 KB)

in.AuSCH3 (1.92 KB)

lmp_control (1015 Bytes)

param.qeq (99 Bytes)

ffield.reax.AuSCH (10.6 KB)

Sorry. Here is the input script and other required files to run my system.

don't you think that by using

neigh_modify every 10 delay 0 check no

you get what you deserve, if you lose atoms?

if you use explicit bonds and a morse potential,
you interactions are "softer" and more well behaved
than with a scheme like reax (or ab initio MD),
so you'd have to be more careful.

axel.

1 Like

Dear Axel
After modifying neigh_modify every 1 delay 0 check yes, still I am getting the same error.

Those are safe settings, but if you are blowing
atoms far out of the box on a single step, e.g.
huge forces, then you'll still lose atoms.

Steve