TIP4P non-periodic conditions

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1

Dear Users,

I want to carry out a simulation with TIP4P water model and non-periodic condition on Z-direction (p p f) combined with kspace modify slab as mentioned in manual. I have obtained the following error:

ERROR on proc 0: TIP4P hydrogen is missing

From https://lammps.sandia.gov/threads/msg78417.html, I though it could be a bad dynamics. But my simulation stops before printing a first dump file.

I tried to run the same atom setup but with periodic conditions and it runs well. At least, the atoms topology for TIP4P potential and the potential setup are prepared correctly.

Can anyone give any advice?

With best regards,

Pedro

2

Dear Users,

I want to carry out a simulation with TIP4P water model and
non-periodic condition on Z-direction (p p f) combined with kspace
modify slab as mentioned in manual. I have obtained the following error:

ERROR on proc 0: TIP4P hydrogen is missing

From https://lammps.sandia.gov/threads/msg78417.html, I though it
could be a bad dynamics. But my simulation stops before printing a
first dump file.

then you should check whether any image flags are set or whether atoms are slightly outside fixed boundary (might be better to use “m”) or whether the order of atoms in the data file is as required by the tip4p pair style.

axel.