Atoms lost during NVE run of 2D Ice slab

LAMMPS
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E_slab_basal_tip4p.py (1.6 KB)
tip4p_basal_slab.lmp (241.7 KB)
Hi all

I’m currently trying to run a small MD simulation for a 2D periodic ice slab for the slab to equilibrate after which I want to calculate energies at certain temperatures (270 K to 263 K). I am however unable to run the system for any amount of timesteps without losing atoms.

I have created the structure file based on a replicated, orthogonalized Ice unit cell from Bernal and Fowler. I then added the massless ‘M’ sites myself.

Any help is appreciated!

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Hello,

In your script, I don’t see which command maintains the molecule rigid. That alone would be enough to make your simulation fails, but there may be other problems.

Also note that, in LAMMPS, its typically faster and simpler to use the pre-implemented lj/cut/tip4p/long pair style for simulating TIP4P water models…

Simon

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Also, please see: 8.4.3. TIP3P water model — LAMMPS documentation and 8.4.4. TIP4P water model — LAMMPS documentation