[gmx-users] Suggestion needed for new workstation

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Fri Aug 10 16:37:39 CEST 2007


On Friday, 10. August 2007 09:29, Martin Höfling wrote:
> Am Donnerstag, 9. August 2007 schrieb james zhang:
> Hi James
> > I want to buy a new workstation for MD simulation.
> > I think the Mac Pro from Apple is really nice.
> Workstations are imho not best if you plan to do long-taking simulations.
> Only think about this option if you're doing really short (minutes ~ hours)
> simulations.
> > The configuration:
> > *Two 3.0GHz Quad-Core Intel Xeon
> > * *8GB (4 x 2GB)
> > * *500GB 7200-rpm Serial ATA 3Gb/s
> RAM size shouldn't be an issue, except if you're simulating huge systems.

RAM is essential for some analysis tools and if you want to do ab initio 
> I am not up-to-date how the "new" intel core architecture performs compared
> to AMD opterons but opterons probably give you the biggest "bang for the
> buck". Maybe someone can provide up-to date information, the Gromacs
> benchmarks aren't informative about this.
> > with price: *$6,225.00
> ~5000€

A nice workstation, but a waste of money if you are only doing simulations on 
this machine.

>> Well depending on the available infrastructure, a "cheap" workstation for
> 800€ will do the job. Then you have 4200€ remaining to buy compute bricks.
> You should definitely get more than 4 cores from this ammount.

Good plan.
> > Any suggestions or comments?
> Yepp, plz comment my comments, since we're planing to by additional compute
> nodes.
> ATM, we're thinking about 8-way opteron nodes with barcelona core, if it is
> available.

I would buy:

Today: Dual Intel Woodcrest with 3GHz and Infiniband connection, i don`t know 
how clovertown architecture will scale with more than 2 nodes (haven`t tested 
it yet or seen any benchmark results)

Later this year i would think about Penryn architecture from Intel. Opteron 
CPUs are nice, but if you are using mainly gromacs, buy Intel.

Barcelona will come, but if the perfomance is better than ....

btw Tigerton (Quad core Xeon) will be available soon ...

I hope that gromacs on cell will be soon available for public.

> Best
> 	Martin
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 Florian Haberl                        
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Telephone:  	+49(0) − 9131 − 85 26581
 Mailto: florian.haberl AT chemie.uni-erlangen.de

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