[lammps-users] On tip4p water model

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Dear Lammpers,

Can you tell me whether the pair style for tip4p water model works well?

I’ve tested the pair style tip4p water model of lammps. It seems that due to the pppm method, the tip4p model is very difficult to use. The program always complains “ERROR: Out of range atoms - cannot compute PPPM”. So at first I guessed the time step was too large. But it only works when the time step is extremely small (about 0.01 fs).

Below is my input file. The file input.lammps is in the attachment of this mail.

input.lammps (60.9 KB)

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This error: ERROR: Out of range atoms - cannot compute PPPM
typically occurs b/c atoms blew out of your simulation box.

So it indicates an ill-formulated simlulation. People use TIP4P with
1 or 2 fmsec timesteps all the time. Possibly your initial configuration
is bad?

Ahmed - can you send this person a test input script/data file for
a TIP4P water box? Please CC me - I can't seem to find one.

Steve