Jason Swails wrote:
> Hello,
>
> 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).
Hi Jason,
Glad to hear... I never want anyone else to go through the ene/ener pain
again :)
> 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.
Yes, I think this missed the checking since APBS is not built by
default, hence it is not tested. Your suggestion is correct; the
fragment of code that is there presently is an artifact of a previous
local iteration of my attempt and I've just updated the code to fix this.
However, I've not tested it since I don't know how to build sander.APBS
(and I don't know much of that part of the code either). Can you send me
some instructions on how to build this version of sander; a "make
sander.APBS" in sander's dir is failing in the final linking stage with:
apbs.APBS.o(.text+0x60ae): In function `apbs_mp_apbs_spenergy_':
: undefined reference to `apbsdrv_'
apbs.APBS.o(.text+0x88d0): In function `apbs_mp_apbs_force_':
: undefined reference to `apbsdrv_'
apbs.APBS.o(.text+0x91e1): In function `apbs_mp_apbs_force_':
: undefined reference to `apbsdrv_'
make: *** [sander.APBS] Error 1
I'm probably doing something wrong here or missed something.
With reference to the incorrect values after fixing the compile issue,
I'm taking a total guess here, but it *could* be a result of the fact
that historically the array position ener(26), ene(4) was used for the
hbond energy when igb=0 for gb when igb.gt.0 and this may not be totally
consistent with the printing in printe.f .
If I can get a APBS build working locally, I will work on this and
hopefully have a fix soon.
--
Mark Williamson, Post Doc
Walker Molecular Dynamics Group
Room 395E
San Diego Supercomputer Center
9500 Gilman Drive
La Jolla, CA 92093-0505
Email: mjw at sdsc.edu
Office: 858-246-0827
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Received on Sun Mar 21 2010 - 16:00:02 PDT
