[AMBER-Developers] sander.APBS broken

From: Jason Swails <jason.swails.gmail.com>
Date: Sun, 21 Mar 2010 14:52:30 -0400


The sander.APBS build has recently been broken as a result of the new
ener array structure (which, consequently, was a heck of a lot easier
to figure out than when I tried to learn ene/ener in runmd.f/force.f,
so thanks for that Mark).

However, I ran into an issue building sander.APBS which is not a
typical, default build so it's quite understandable why it slipped
through. The call to apbs_force within force.f passes "ener%vdw"
which, to my understanding, doesn't exist. It appears that this
should be changed to "pot%vdw" as pot is used locally for these
variables in force.f (or at the very least, changed to ener%pot%vdw).
Both of these changes result in test failures in the iapbs_radi, even
though they fix the compilation errors I was getting. However, the
numbers appear similar, though misplaced (EEL, EPB), but some appear
slightly off, which is why I copied Robert on this as well.


Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER-Developers mailing list
Received on Sun Mar 21 2010 - 12:00:03 PDT
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