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Message 70: error - constraint bond quench failure

When a simulation with bond constraints is started, DL_POLY_2 attempts to extract the kinetic energy of the constrained atom-atom bonds arising from the assignment of initial random velocities. If this procedure fails, the program will terminate. The likely cause is a badly generated initial configuration.

Action:
Some help may be gained from increasing the cycle limit, by following the standard user response to increase the control parameter mxshak. You may also consider reducing the tolerance of the SHAKE iteration, the directive shake in the CONTROL file. However it is probably better to take a good look at the starting conditions!



W Smith 2003-05-12