c CCLRC
Appendix D
Message 72: error - too many tersoff potentials specified
This should never happen!
Action:
Report to authors.
Message 72: error - too many inversion potentials specified
This should never happen!
Action:
Report to authors.
Message 74: error - unidentified atom in tersoff potential list
This shows that DL POLY 3 has encountered and erroneous entry for Tersoff potentials in FIELD.
Action:
Correct FIELD and resubmit.
Message 76: error - duplicate tersoff potential specified
This shows that DL POLY 3 has encountered and erroneous entry for Tersoff potentials in FIELD.
Action:
Correct FIELD and resubmit.
Message 77: error - too many inversion angles per domain
DL POLY 3 limits the number of inversion potentials in the system to be simulated (actually, the
number to be processed by each node) and checks for the violation of this. Termination will result
if the condition is violated.
Action:
Increase the parameter mxinv in set bounds, recompile and resubmit.
Message 78: error - too many link cells required in tersoff forces
This should not happen! The calculation of Tersoff forces in DL POLY 3 is handled by the link
cell algorithm. This error arises if the required number of link cells exceeds the permitted array
dimension in the code.
Action:
Consider using densvar option in CONTROL for extremely non-equilibrium simulations. Alterna-
tively, increase mxcell in set bounds recompile and resubmit.
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