Re: [AMBER-Developers] Duplicate subroutines in protonate

From: case <>
Date: Wed, 10 Feb 2010 17:14:47 -0500

On Wed, Feb 10, 2010, Ben Roberts wrote:
> Another error that came up while I was compiling with warnings was an
> ifort complaint that stemmed from protonate/gwh.f. The actual complaint
> was that an argument ("chrg") was missing from calls to pdbatm. On
> inspection, it turned out that there are two different "pdbatm"
> subroutines within files in the protonate directory: one in pdbatm.f,
> and the other in pol_h.f. They take slightly different arguments, hence
> the Fortran compiler got confused and gave up.

I'm suspicous that the compiler actually became "confused". *You* might see
two pdbatm subroutines in that directory, but the compiler won't, because
the routines in pol_h.f are not referenced in the gwh compile, and vice versa.

Still, maybe this is a good time to just nuke the protonate directory. Reduce
should do a better job; I doubt that anyone really uses these routines(?), and
they just take up space in the Users' Manual.


AMBER-Developers mailing list
Received on Wed Feb 10 2010 - 14:30:03 PST
Custom Search