pppm with non-periodic boundary condition: TIP4P H atom missing

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1

Dear all,

I was trying to run some water simulation with b/c p p f with pppm/tip4p long-range solver. Firstly I want to present the input script –

2

This is a problem with your input, not with LAMMPS.

If you have a non-periodic boundary, you can’t have a water
straddling it with the O at one end of the box and the H at the
other, b/c then LAMMPS can’t find all the atoms in the molecule,
so it throws an error. You have to fix the input, LAMMPS can’t
do it for you.

Steve