Error

Dear lammps Users,
I have bad problem on running lammps code, I have water molecules with type 3 and 4 and my graphene sheet type is 2.
when I run code with “neigh_modify delay 0 every 1 check yes exclude type 2 2 exclude type 3 3 exclude type 2 3”, It gave me "Error: out of range of atom and pressure item goes NaN.
but when I removed “exclude type 3 3” from above and run again it has no error and run completely but when I saw simulation, water molecules penetrate into graphene sheet not across pore that it is not acceptable!
How I can run my project without removing “exclude type 3 3” ?
please help me.
Thanks,
Omid

Dear lammps Users,
I have bad problem on running lammps code, I have water molecules with type 3 and 4 and my graphene sheet type is 2.
when I run code with “neigh_modify delay 0 every 1 check yes exclude type 2 2 exclude type 3 3 exclude type 2 3”, It gave me "Error: out of range of atom and pressure item goes NaN.
but when I removed “exclude type 3 3” from above and run again it has no error and run completely but when I saw simulation, water molecules penetrate into graphene sheet not across pore that it is not acceptable!
How I can run my project without removing “exclude type 3 3” ?

Please tell us why an unphysical model should give physically meaningful results?

In other words, why on earth do you think you need to use those neighbor list tweaks?

Axel