[lammps-users] would you please help me?

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1

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

Nahid

2

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.

Steve