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Message 398: error - cutoff too small for rprim and delr

This error can arise when the multiple timestep option is used. It is essential that the primary cutoff (rprim) is less than the real space cutoff (rcut) by at least the Verlet shell width delr (preferably much larger!). DL_POLY_2 terminates the run if this condition is not satisfied.

Action:
Adjust rcut, rprim and delr to satisfy the DL_POLY_2 requirement. These are defined with the directives cut, prim and delr respectively.



W Smith 2003-05-12