AMBER Archive (2007)

Subject: AMBER: Problems with QMMM tests on Altix

From: Jarrod Smith (jarrod.smith_at_vanderbilt.edu)
Date: Thu Feb 22 2007 - 16:03:14 CST

Hi all,

We have problems with several of the QMMM tests on our Altix 350 systems.
I'm not sure the tests are all failing in the same way but I've attached
one example as a start.

We are running SUSE 10 with propack 500r1. The source is patched with the
latest bugfix.all and was compiled with ifort 9.1 20061105. The config.h
I used came from:

./configure -nopar -bintraj sgi_altix

Is anybody successfully running these calcs on a similar system? If so,
would you be willing to share your setup with me?

Thanks,

Jarrod Smith 

-- 
Jarrod A. Smith, Ph.D.
Asst. Director, Center for Structural Biology
Research Assoc. Professor, Biochemistry
Vanderbilt University
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