[gmx-users] Execute GROMACS during a time interval

[Florian Haberl]

hi
On Tuesday 06 June 2006 17:28, Ismael De Andrés Presa wrote:
> On Mar, 6 de Junio de 2006, 4:42 pm, David van der Spoel dijo:
> > Ismael De Andrés Presa wrote:
> >> 1º. Run GROMACS for 8 hours and how much simulated time it has
> >> generated.
> >>
> >> 2º. Generate a little simulation time with GROMACS having GROMACS and
> >> see how much it cost with 1, 2, ...8 nodes.
> >>
> >> For me the best option is the first one but I don´t know how I could do
>
> that. Any idea would be appreciated. Thanks In Advance.
>
> > 10 minutes is enough.
>
> Hi David, thank you for your fast response but I haven´t understand you.
> Do you mean that 10 minutes of simulated time is enough (option 2) or
> what?

Calcution time, around 5000 steps.

10 minutes simualation time would take ages ...

>
> How is the GROMACS parameter for that? Thanks again!

Get gromacs benchmark from www.gromacs.org

>
>
>
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Greetings,

Florian

-- 
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 Florian Haberl                        
 Computer-Chemie-Centrum   
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Mailto: florian.haberl AT chemie.uni-erlangen.de
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