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Appendix D
Check the FIELD file and make sure the keyword is correctly defined. Make sure that subroutine
three body forces contains the code necessary to deal with the requested potential. Add the
code required if necessary, by amending subroutines read field and three body forces.
Message 444: error - undefined bond potential
DL POLY 3 has been requested to process a bond potential it does not recognise.
Action:
Check the FIELD file and make sure the keyword is correctly defined. Make sure that subroutine
bonds forces contains the code necessary to deal with the requested potential. Add the code
required if necessary, by amending subroutines read field and bonds forces.
Message 445: error - r 14 > rcut in dihedrals forces
The 1-4 coulombic scaling for a dihedral angle bonding cannot be performed since the 1-4 distance
has exceeded the system short range interaction cutoff, rcut, in subroutine dihedral forces.
Action:
To prevent this error occurring again increase rcut.
Message 446: error - undefined electrostatic key in dihedral forces
The subroutine dihedral forces has been requested to process a form of electrostatic potential
it does not recognise.
Action:
The error arises because the integer key keyfrc has an inappropriate value (which should not
happen in the standard version of DL POLY 3 ). Check that the FIELD file correctly specifies
the potential. Make sure the version of dihedral forces does contain the potential you are
specifying. Report the error to the authors if these checks are correct.
Action:
To prevent this error occurring again increase rvdw.
Message 448: error - undefined dihedral potential
A form of dihedral potential has been requested which DL POLY 3 does not recognise.
Action:
Locate the offending potential in the FIELD file and remove. Replace with one acceptable to
DL POLY 3 if this is reasonable. Alternatively, you may consider defining the required potential
in the code yourself. Amendments to subroutines read field and dihedral forces (and its
variants) will be required.
Message 449: error - undefined inversion potential
A form of inversion potential has been encountered which DL POLY 3 does not recognise.
Action:
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