[gmx-users] speeding up correlation functions?
Anton Feenstra
feenstra at chem.vu.nl
Tue May 20 08:50:03 CEST 2003
David wrote:
> Hi,
>
> I want to do an analysis of hbond lifetimes. My 150 simulations contain
> roughly between 50,000 en 1,000,000 different Hbonds, and I have stored
> 10000 frames. Apart from the memory problems, how does one do 150 times
> half a million autocorrelation functions in finite time?
>
> Any tips on speeding things up (apart from running on a cluster of 150
> nodes)?
I assume you're already using FFT's?
--
Groetjes,
Anton
_____________ _______________________________________________________
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
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