AMBER Archive (2007)

Subject: Re: AMBER: Problem encountered during thermodynamic integration

From: David A. Case (case_at_scripps.edu)
Date: Sat Sep 15 2007 - 12:02:39 CDT

On Sat, Sep 15, 2007, ming hui wrote:
>
> lib-4190 : UNRECOVERABLE library error
> A numeric input field contains an invalid character.
>
> Encountered during a sequential formatted READ from unit 9
> Fortran unit 9 is connected to a sequential formatted text file:
> "md_vdw_0.45.rst"
> Current format: 9028 FORMAT(6f12.7)

Examine md_vdw_0.45.rst with a text editor. You will find that there are "*"
characters, where the coordinates became so large that they would not longer
fit into the area reserved for them.

This might be just because the whole molecule has drifted very far from the
origin, or it might be a sign of bad behavior in the simulation. The easiest
way to start is to visually examine the system at various times during the
simulation to see what has taken place. Also be sure to examine the energies
closely to see any evidence of bad behavior.

...dac

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