AMBER Archive (2005)

Subject: Re: AMBER: installation on a dual core

From: Nelson Fonseca (nfonseca_at_dq.ua.pt)
Date: Fri Dec 16 2005 - 08:14:22 CST


On Fri, 2005-12-16 at 15:00 +0100, Barbault Florent wrote:

> Hello,
>
>
> We want to install a parrallelized version of amber on a dual core processor
> P4. Is there a easy way to do such compilation? Do we need to install a MPI
> version?
>
> Any helps, even if it looks stupid will be appreciated.
>
> Best regards

-- 
Nelson Fonseca <nfonseca_at_dq.ua.pt>

Hi!

yes, you need to compile a parallel version of AMBER 8, in the usual way, in order to gain speed performance in P4/Dual Core. Im using a MPI version of sander and pmemd in our linux cluster, and in some P4/Dual-Core and I have compiled the source code from the configure scripts provided for MPI versions. I recommend that you compile with MPICH2. The scaling factor speed for P4/Dual-Core is 1.97 compared with monoprocessor version.

Nelson Fonseca University of Aveiro PORTUGAL


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