Hi Ray,
A quick question. Does this same patch need to be applied to the sa-driver.f
file in the sander src directory as well?
There is also the same logic on line 379 of $AMBERHOME/src/pb_sasa.f
I assume this will need the same patch?
All the best
Ross
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> -----Original Message-----
> From: owner-amber-developers.scripps.edu
> [mailto:owner-amber-developers.scripps.edu] On Behalf Of Ray Luo
> Sent: Tuesday, May 02, 2006 12:20
> To: amber-developers.scripps.edu
> Subject: Re: amber-developers: AMBER 9 Problems on IRIX and ALTIX
>
> Here is the bugfix. This should've been caught in Amber8 ... I don't
> understand why it is okay with most compilers.
>
> Best,
> Ray
>
> Ray Luo wrote:
>
> > Hi Ross,
> >
> > Yes, this is a bug. I can reproduce the reported problem on an
> > SGI/IRIX workstation. Fortunately, a oneline fix in "sa_driver.f"
> > solves the problem. pbsa now passes all tests after the fix. After
> > testing with ifort and g95, I'll check in the fix into Amber10 and
> > upload a bugfix for both the pbsa and sander "sa_driver.f" tomorrow.
> >
> > Best,
> > Ray
> >
> >
> > Ross Walker wrote:
> >
> >> Hi All,
> >>
> >> Please see the message from Roberto below with regards to
> problems in
> >> Amber
> >> 9 on Irix and Altix. He has found a problem with an
> algorithm in pbsa.
> >> However, this exact same algorithm is used in
> >> $AMBERHOME/src/sander/sa-driver.f,
> $AMBERHOME/src/pbsa/sa-driver.f and
> >> $AMBERHOME/src/pbsa/pb_sasa.f
> >>
> >> I suspect this is behind a number of problems we are
> seeing with PB test
> >> cases on various machines.
> >>
> >> Can anybody see what is wrong with the algorithm / see a
> quick way to
> >> fix
> >> it?
> >>
> >> All the best
> >> Ross
> >
>
> --
> ====================================================
> Ray Luo, Ph.D.
> Department of Molecular Biology and Biochemistry
> University of California, Irvine, CA 92697-3900
> Office: (949)824-9528 Lab: (949)824-9562
> Fax: (949)824-8551 e-mail: rluo.uci.edu
> Home page: http://rayl0.bio.uci.edu/rayl/
> ====================================================
>
>
Received on Wed May 03 2006 - 06:07:11 PDT
