Download DLPOLY3 USER MANUAL

Appendix D
DL POLY 3 Error Messages and User
Action
Introduction
In this appendix we document the error messages encoded in DL POLY 3 and the recommended
user action. The correct response is described as the standard user response in the appropriate
sections below, to which the user should refer before acting on the error encountered.
The reader should also be aware that some of the error messages listed below may be either
disabled in, or absent from, the public version of DL POLY 3 . Note that the wording of some of
the messages may have changed over time, usually to provide more specific information. The most
recent wording appears below.
The Standard User Response
DL POLY 3 uses FORTRAN 90 dynamic array allocation to set the array sizes at run time. This
means that a single executable may be compiled to over all the likely uses of the code. It is not
foolproof however. Sometimes an estimate of the required array sizes is difficult to obtain and the
calculated value may be too small. For this reason DL POLY 3 retains array dimension checks and
will terminate when an array bound error occurs.
When a dimension error occurs, the standard user response is to edit the DL POLY 3
subroutine set bounds. Locate where the variable defining the array dimension is fixed and
increase accordingly. To do this you should make use of the dimension information that DL POLY 3
prints in the OUTPUT file prior to termination. If no information is supplied, simply doubling
the size of the variable will usually do the trick. If the variable concerned is defined in one of the
support subroutines scan config, scan field, scan control you will need to insert a new line
in set bounds to redefine it - after the relevant subroutine has been called! Finally the code must
be recompiled, as in this case it will only be necessary to recompile set bounds and not the whole
code.
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