Automatic Differentiation Multipole Moment Molecular Forcefield

Automatic Differentiation Multipole Moment Molecular Forcefield

Performance notes

On a single gpu, using waterbox_31ang.pdb example from MPIDplugin which contains 2988 atoms, reciprocal space energy and force calculation (by value_and_grad) takes

105 ms ± 359 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)

self energy is expectedly negligible.

142 µs ± 3.93 µs per loop (mean ± std. dev. of 7 runs, 10000 loops each)