Yeah I usually average 21ns/day on a openmpi-over-qdr infiniband cluster using fewer than 300 nodes and with a 100K system with 60K TIPS3P (hydrogen LJ terms) waters (single precision gromacs, ffw3, and openmpi compiled with icc 10.0.3)
It's going to depend on your forcefield and how you've optimized your system too (PME:PP ratio etc.) On 2012-03-30 07:07:25PM +0200, David van der Spoel wrote: > > Op 30 mar 2012 om 19:02 heeft Albert <[email protected]> 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. > > -- > > gmx-users mailing list [email protected] > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [email protected]. > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
