[gmx-users] Computational efficiency

Diego Enry diego.enry at gmail.com
Thu Mar 6 18:24:14 CET 2008

On Thu, Mar 6, 2008 at 1:26 PM, Ricardo Soares <rsoares at fcfrp.usp.br> wrote:
> Hello everyone,
>  I have 3 available computers for my simulations; two of them are dual
>  core. Which is better for me: run one simulation each independently or
>  parallelize them all?

In theory, if the simulations are independent it would be faster to
run them independently, but you actually doubles the speed if you run
in parallel in a SINGLE dual core machine.
I would not recommend you to parallelize it to more than one machine
if your network fabric is Gigabit Ethernet... unless you are really in
a hurry to finish a single simulation.

have fun !

>  Thanks!
>  Ricardo.
>  --
>  ___________________________________________________________
>  Ricardo Oliveira dos Santos Soares
>  Post-graduation Student in Biological Physics
>  University of Sao Paulo - USP
>  Faculty of Farmaceutical Sciences of Ribeirao Preto - FCFRP
>  Phone: 55 (16) 3602-4840
>  Curriculum Lattes - http://lattes.cnpq.br/0777038258459931
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Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.

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