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Message 310: error - quaternion setup failed

This error indicates that the routine QUATBOOK has failed to reproduce all the atomic positions in rigid units from the centre of mass and quaternion vectors it has calculated.

Action:
Check the contents of the CONFIG file. DL_POLY_2 builds its local body description of a rigid unit type from the first occurrence of such a unit in the CONFIG file. The error most likely occurs because subsequent occurrences were not sufficiently similar to this reference structure. If the problem persists increase the value of the variable tol in QUATBOOK and recompile. If problems still persist double the value of dettest in QUATBOOK and recompile. If you still encounter problems contact the authors.



W Smith 2003-05-12