Benchmarks

AIMD and MLFF-AIMD benchmarks for CH3NH3PbI3 thermalization runs.

CH3NH3PbI3; all tests on dardel

System size: 384 atoms (perfect cell), 381 atoms (one Pb+2 vacancy, 2 I- vacancies, even electrons)

• Equilibration is achieved in ~800fs (looking at velocity autocorrelation function), T = 300. K
• Goal: match g(r) after equilibration for perfect cell.
• Limitation: AIMD for MAPbI3 seems to be memory intensive

Ref: AIMD for 1ps

1. 128 cores Walltime: 12.62 hours
2. 196 cores Walltime: 8.11 hours
3. 256 cores Walltime: 6.37 hours
4. 512 cores Walltime: 5.66 hours

MLFF - AIMD - 1000 steps (1fs each):

1. 128 cores Walltime: 2.3585 hours
2. 196 cores Walltime: 1.4380 hours
3. 256 cores Walltime: 1.1643 hours
4. 512 cores Walltime: 1.0440 hours

• Diffusion events: need ~10 ps at the least for halide ions, more for cation diffusion