Finding argon's melting point via molecular dynamics¶
System(s): Polaris · Code: LAMMPS · Outcome: Success
The ask¶
(This campaign predates verbatim prompt logging — the request below is reconstructed from the campaign's documented design, not a direct quote.)
"Find the melting point of argon by running a temperature sweep and looking for the solid-to-liquid transition."
What happened¶
Trinity ran a 7-temperature sweep (reduced temperatures 0.50–1.00) of a 4,000-atom Lennard-Jones argon system on a single GPU node, tracking potential energy and mean-squared displacement (a diffusion indicator) at each temperature to locate the phase transition.
Results¶
- A sharp discontinuity appeared between reduced temperatures 0.65 and 0.70: potential energy jumped and mean-squared displacement increased roughly 870-fold — the signature of a solid-to-liquid transition.
- Measured melting point: reduced temperature ≈0.675, matching the literature value of ≈0.70 for this model.
- GPU performance: roughly 1,875 timesteps/second on 4 GPUs.