[lammps-users] Help: out of range atoms, cannot compute PPPM

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1

Dear all,
I am trying to simulate a polymer with charmm forcefiled. I have the PSF file and so I have used the ch2lmp tool.
When I just add ions to my system, the system is running good but when I add water molecules with ch2lmp, I encounter this error:

ERROR: Out of range atoms - cannot compute PPPM

I saw the manual but I didn’t understand what is my problem. I am running my simulation in a single processor.
the Box size and amount of water molecules does not affect the results and I got the error for different sizes.
Can anybody help me with this one?

Thanks in advance and with the best regards.

Arman.

2

This typically happens b/c your system is malformed,
causing atoms or molecules to fly out of the box too rapidly.
If you are checking for reneighboring every step and it
still happens, then you need to fix your model.

Steve