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.