[lammps-users] would you please help me?

Dear Friends,

I want to simulate explicit water, but the simulation results include the following warning and error.

warning: one or more atoms are time integrated more than once.
I don’t know how do I solve the problem according to the manual suggestion (manual suggestion:This is probably an error since you typically do not want to advance the positions or velocities of an atom more than once per timestep).

Error: Out of range atoms - cannot compute PPPM

I will be very glad if I know your suggestions for solving this problem.

Best regards


Your input script must be defining more than one fix that is
integrating the atoms. It's also probably what is causing
your PPPM error.