Re: [AMBER-Developers] Duplicate subroutines in protonate

From: Ben Roberts <>
Date: Wed, 10 Feb 2010 17:32:44 -0500

Hi Dave,

> 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.

In fact, I wouldn't have been aware of the problem at all if it weren't
for compiling "ifort -warn all...". That caused a loud complaint about
how the "chrg" argument was missing in a call to "pdbatm". Renaming the
"pdbatm" in pdbatm.f (and the corresponding calls in gwh.f) solved the
compiler warning, hence my conclusion that the compiler became confused.

But then I discovered the other duplicates I mentioned, and I began to
suspect a real, robust solution would involve more than just simply
renaming one of the subroutines.

> 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.

Speaking for myself, at least, I've never used that command.


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Received on Wed Feb 10 2010 - 15:00:03 PST
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