Re: amber-developers: AMBER 9 Problems on IRIX and ALTIX

From: Ray Luo <>
Date: Sun, 30 Apr 2006 13:10:07 -0700

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.


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
>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
>All the best
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:
Home page:
Received on Wed May 03 2006 - 06:07:09 PDT
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