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Message 95: error - potential cutoff exceeds half cell width

In order for the minimum image convention to work correctly within DL_POLY_2 , it is necessary to ensure that the cutoff applied to the pair potentials does not exceed half the perpendicular width of the simulation cell. (The perpendicular width is the shortest distance between opposing cell faces.) Termination results if this is detected. In NVE simulations this can only happen at the start of a simulation, but in NPT, it may occur at any time.

Action:
Supply a cutoff that is less than half the cell width. If running constant pressure calculations, use a cutoff that will accommodate the fluctuations in the simulation cell. Study the fluctuations in the OUTPUT file to help you with this.



W Smith 2003-05-12