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.
in.600kpa_363K (5.3 KB)