Re: Incorrect Atom Count

Date: Wed Dec 02 2009 - 16:31:20 CST

Hi, Charles:

Normally, this kind of error occurs because you have mixed the usage
of binary file with normal pdb file, i.e. use pdb file for
"binCoordinates" or vice versa. Have you checked this?


On Dec 2, 2009, at 1:53 PM, Charles Zhao wrote:

> After equilibrating with a periodic cell for 68000 steps, my
> simulation terminated, complaining of the patches growing too
> small. I have seen online that the easiest and most useful approach
> to dealing with this is simply to restart the simulation from saved
> vel, coor, and xsc, which will cause the patches to reset and the
> simulation to proceed. However, attempting to do this, I find that
> the simulation terminates upon reading the coor file, complaining of:
> FATAL ERROR: Incorrect atom count in binary file
> This makes no sense to me. WrapWater and WrapAll are turned on, so
> no molecules could escape, and it seems strange that the atom count
> would somehow change. I have not found a satisfactory solution so
> far, and using the old version of the coor/vel/xsc gives the same
> result.

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