AMBER: ACML and MASS/MASSV for sander and pmemd

From: Nicolas Lux Fawzi <>
Date: Tue, 19 Sep 2006 12:36:21 -0700

Hi Bob (and others who might be able to help),
I noticed your timings (
were on NERSC's new infiniband opteron and power5 machines. I am
starting to run sander and pmemd on these machines. I also noticed
that you did not use the ACML math library on the operton, but did use
the MASSV lib on the power5. Here come the questions: Is there a
reason you (or anyone else) skipped the opteron math library -- is it
no faster? And second, clearly I could test this myself, but I need to
figure out how to get the ACML and MASSV libraries to be used instead
of the built in functions. I have seen this page from Pathscale
regarding amber8 (
from which I suppose I can put together how to use the math libraries
for sander and pmemd, but I was wondering if there were instructions
out there somewhere. I checked through the Amber9 manual, but didn't
find anything.
Thanks for helping out a new person!

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Sep 20 2006 - 06:07:21 PDT
Custom Search