AMBER Archive (2008)

Subject: AMBER: Optimal compiling of amber on XT3

From: Patrick McCarren (
Date: Wed Oct 29 2008 - 23:30:56 CDT

I'm trying to compile AMBER on a Cray XT3 at the ERDC MSRC
(sapphire). What are the optimal settings for libraries, mpi/mpich/
mpich2, compiler, etc. for AMBER? Am I right that the test programs
in the configure script will not run on the login node? I can switch
to pathscale or whichever compiler is best I think. If I could get a
configure script or configure diff from someone, I would be really
happy. Thanks,


Patrick McCarren
Graduate Student Researcher
Houk Research Group
UCLA Dept of Chem and Biochem
607 Charles E Young Dr E
Los Angeles, CA 90095-1569

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