Download DLPOLY2 USER MANUAL

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Message 101: error - calculated 4-body potential index too large
DL POLY 2 has a permitted maximum for the calculated index for any four body potential
in the system (i.e. as defined in the FIELD file). If there are m distinct types of atom
in the system, the index can possibly range from 1 to (m2 ∗ (m + 1) ∗ (m + 2))/6. If the
internally calculated index exceeds this number, this error report results.
Action:
Standard user response. Fix the parameter mxfbp.
Message 102: error - parameter mxproc exceeded in shake arrays
The RD-SHAKE algorithm distributes data over all nodes of a parallel computer. Certain
arrays in RD-SHAKE have a minimum dimension equal to the maximum number of nodes
DL POLY 2 is likely to encounter. If the actual number of nodes exceeds this, the program
terminates.
Action:
Standard user response. Fix the parameter mxproc.
Message 103: error - parameter mxlshp exceeded in shake arrays
The RD-SHAKE algorithm requires that information about ‘shared’ atoms be passed between nodes. If there are too many atoms, the arrays holding the information will be
exceeded and DL POLY 2 will terminate execution.
Action:
Standard user response. Fix the parameter mxlshp.
Message 105: error - shake algorithm failed to converge
The RD-SHAKE algorithm for bond constraints is iterative. If the maximum number of
permitted iterations is exceeded, the program terminates. Possible causes include: a bad
starting configuration; too large a time step used; incorrect force field specification; too
high a temperature; inconsistent constraints involving shared atoms etc.
Action:
Corrective action depends on the cause. It is unlikely that simply increasing the iteration
number will cure the problem, but you can try: follow the standard user response to increase
the control parameter mxshak. But the trouble is much more likely to be cured by careful
consideration of the physical system being simulated. For example, is the system stressed
in some way? Too far from equilibrium?