[gmx-users] large scale simulation?

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 30 19:07:25 CEST 2012

Op 30 mar 2012 om 19:02 heeft Albert <mailmd2011 at gmail.com> het volgende geschreven:

> Hello:
>   I am wondering does anybody have experience with GROMACS for large scale simulation? I've heard lot of people said that it would be difficult for Gromacs to do so. eg: I've got a 60,000 atoms system, is it possible for GROMACS to produce 100 ns/days or even more? suppose I can use as much CPU as possible.... My recent experience for such system, Gromacs can only produce up to 20ns/day.... If I would like to produce 1000 ns, I have to wait for 50 days......

We are about to publish a paper where have 1,2 million atoms and get 30 ns/day. On 2000 cores.
> thank you very much
> best
> A.
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