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 - 06:07:09 PDT
