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 ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu