Skip to content

Add print of NBNxM missing LJ interactions in pressure

Berk Hess requested to merge bh-nbnxm-missing-pressure-print into release-2023

Missing pair interactions due to using a constant pairlist over nstlist-1 steps cause a minor energy drift, but can in certain cases cause a measurable increase in pressure over the nstlist-1 steps due to missing Lennard-Jones interactions at the cut-off. Now mdrun prints the average error in the pressure due to these missing LJ interactions.

Refs #4861 (closed)

Merge request reports