It's src/sander/constantph.f in the "cnstphupdatechrg" subroutine (and the
subroutines that call it, specifically cnstphendstep). The charge array,
whatever it is (charge or dcharge in cnstphendstep) is an array of length
natom that has partial atomic charges for every atom, yet cnstphupdatechrg
only updates the charges from a single residue, or a small portion of the
array.
Hope this helps,
Jason
On Thu, Sep 30, 2010 at 2:46 PM, Scott Brozell <sbrozell.rci.rutgers.edu>wrote:
> Hi,
>
> On Thu, Sep 30, 2010 at 08:46:56AM -0400, Jason Swails wrote:
> > Well intent(out) is applied to an array in which only a chunk of the
> array
> > is initialized (the charges of a single residue, or 2, are changed in the
> > global charge array). According to the Fortran standard, I think the
> rest
> > of the array is technically undefined. So it would be legitimate
> compiler
> > behavior to trash the remaining array values. If I'm mistaken here,
> please
>
> Sorry, when i read this the first time i saw derived type, not array.
> So I don't think this is an example of the problem demonstrated at
> http://www.cs.rpi.edu/~szymansk/OOF90/bugs.html#2<http://www.cs.rpi.edu/%7Eszymansk/OOF90/bugs.html#2>
> I'm checking the f90 standard.
>
> What is the file and source line ?
>
> thanks,
> Scott
>
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Sep 30 2010 - 12:30:03 PDT
