[gmx-users] Appropriate (desktop) hardware for Gromacs

[Mark Abraham]

On 15/12/2010 1:03 PM, Tom Dupree wrote:
>
> Greetings all,
>
> We are looking at setting up Linux desktop in our lab for setting up 
> some simulations to be run externally, as well some short simulations.
>
> I am new to Linux and Gromos.
>

I'm going to presume you mean GROMACS.

> I have done some reading of the gmx-users list archive and have a few 
> questions.
>
> I was wondering if there is anything in particular to avoid/choose in 
> terms of hardware for such a system?
>

Since you are not running with MPI parallelism, no.

> Specifically does Gromos prefer a particular architecture? (INTEL/AMD)
>

No. Any chip with SSE or SSE2 is fine.

> I understand there is now some GPU computing support with Gromos, are 
> there any problems using consumer grade cards? (GeForce GTX 460/480)
>

The manual lists some compatible cards.

> Is Gromos happier in a particular flavour of Linux, given we will be 
> running on a desktop?
>

No. Some distros do have GROMACS available via their package managers 
(usually in their "extras" section).

Mark

> Thanks for your time in looking at these (noobish) questions.
>
> Tom
>

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