out of range atoms - cannot compute PPPM

Dear all,
I am using SPCE/fw water model for NPT simulation with periodic boundary condition along x,y,z. I use fix shake command. I obtain an error with "out of range atoms - cannot compute PPPM”
Could you please help me to overcome this problem? If you need more information I will be happy to supply it.

Hi Pritam.

Please search the archives for the solutions.

Check the initial geometry and observe thermodynamic outputs and the box dimensions


Hi Arun,
Thank you very much. I checked the initial geometry and the box dimension. They are fine. What I understood from the simulations, when I run with NVT, there is no such kind of error. When I use NPT simulations, volume of the box is changed to obtain the required pressure and the error appears.