next up previous contents index
Next: Message 514: error - Up: The DL_POLY_2 Error Messages Previous: Message 510: error -   Contents   Index

Message 513: error - SPME not available for given boundary conditions

The SPME algorithm in DL_POLY_2 does not work for aperiodic (IMCON=0) or slab (IMCON=6) boundary conditions.

Action:
If the system must have aperiodic or slab boundaries, nothing can be done. In the latter case however, it may be acceptable to represent the same system with slabs replicated in the z direction, thus permitting a periodic simulation.



W Smith 2003-05-12