AMBER Archive (2003)

Subject: Re: AMBER: Amber - compiler help

From: David A. Case (case_at_scripps.edu)
Date: Thu Dec 04 2003 - 18:54:07 CST

On Thu, Dec 04, 2003, Malone, Scott wrote:

> I'm new to running amber and I'm look for some input from people on
> compilers and compiler options that people find to give the performance
> for amber7. We are currently running amber on Linux cluster of IBM
> BladeServers, each with 2.5 Gb of Memory, 2.4 Ghz Zeon Processors, and
> GigE interconnect. Each blade is currently running RedHat 7.3 with Kernel
> 2.4.18-27.7.xsmp. We have both gnu3.1 and Porland 4.1 compilers (we have
> pgi5.0, but not installed yet.). Of course recommendation on other
> compilers would helpful as well..

We generally find that ifc gives quite good results for Xeons. Amber 8
(and current and future versions of pmemd) require a Fortran 90 compiler.

..dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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