energy_data.max_nlogn_grid_cells — maximum number of grid cells for NlogN nonbond pairs routine

This sets the maximum number of grid cells that can be used for the NlogN nonbond pairs routine (see energy_data.nlogn_use). The default value (26214400) prevents the grid sorting algorithm from using more than approximately 200MiB of memory. In most cases this is more than sufficient memory; a grid larger than this is usually a symptom of a badly-performing optimization in any case (the system is blowing apart with huge distances between protein domains).