Out of range atoms when fix nvt + fic gcmc

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1

Hello all,
I am simulating the adsorption of methane in silica nanopore. I use the fix nvt as thermostat and use the fix gcmc to insert and delete gas atoms. But the error ’ Out of range atoms cannot compute PPPM ’ occured. And my initial pore structure is fine. I guess it is the inserted atoms lead to the error. How should I do? Anyone have good suggestions? Thanks to your help. My LAMMPS is 16Mar18 version. I attach my inpute script below.

Yours
Sincerely

in.600kpa_363K (5.3 KB)

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try neigh_modify delay 0 every 1 check yes

河南师范大学王冬博 <bo.wang94@…1193…> 于2018年9月6日周四 下午12:35写道：