AMBER Archive (2005)

Subject: Re: AMBER: Sander questions on dual-processor Sun with MPICH

From: Robert Duke (rduke_at_email.unc.edu)
Date: Wed Mar 09 2005 - 07:41:08 CST

Joe -
I unfortunately don't have any configuration support for pmemd on Sun
machines, even with the latest new_configure stuff that is out on the
amber.scripps.edu website. This is purely a matter of lack of access to
this type of hardware/software. If you get sander running, we can probably
also get pmemd running, but optimization may require some tweaking. There
are fairly thorough pmemd configure readme's and new_configure readme's (I
would recommend getting the latest stuff; I just put a lot of effort into
updating pmemd configuration for the latest compilers and mpi
implementations). I am also open to helping get pmemd set up on new
architectures, but typically will request a temporary account.
Regards - Bob

----- Original Message -----
From: "Joe Nolan" <spaceace13666_at_yahoo.com>
To: <amber_at_scripps.edu>
Sent: Tuesday, March 08, 2005 3:37 PM
Subject: AMBER: Sander questions on dual-processor Sun with MPICH

> Dear amber community,
> I'm happy to report that installation of the Amber8 package has
> been successful on our Sun blade 2500, which runs dual UltraSPARC IIIi
> processors.
> However, installation was set up simply as SPARC as the
> environment, and I was wondering if it's possible to reinstall (only)
> Sander and Pmemd to take advantage of our full processing capability?
> During the reinstall, or if a full reinstall is warranted, which
> environment should be chosen? We currently have MPICH1.2.6 installed.
> As always, Thank you for your time as any and all help and suggestions
> are greatly appreciated!
> -Msgr. E. Joseph Nolan IV
>
>
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