Error: 'Total number of k vectors exceeded'

Hi,

I'm simulating TIP4p05 water at density of 0.0356 gcc and temperature of 776K. When I run the simulation I get the following error:

Total number of k vectors exceeded
This error occurred in subroutine Ewald_Reciprocal_Lattice_Vector_Setup on step 0.
Fatal Error. Stopping program.

I think because the density is very small, kvecs becomes bigger than maxk (100,000) and it gives an error. How can I avoid this? Is it possible to change maxk?

Attached is a zip file containing all the simulation files.

Hi Mostafa,

I see that the electrostatic cutoff is set to 10 \AA. Increasing the cutoff will reduce the k-vectors needed for the Ewald summation. Alternatively, if you would like to change the maxk, then please look modify it in global_variables.f90 and recompile.

Let us know if you continue to have any other issues.

Best,
Jindal

Thank you Jindal. The error was fixed once I set maxk to 200,000