[gmx-users] Suggestion needed for new workstation

[Erik Lindahl]

Hi,

On Aug 10, 2007, at 4:37 PM, Florian Haberl wrote:
>>  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
> calculations.

And remember that there are 8 cores in this machine, so with 8  
processes running in parallel I don't think 8Gb is excessively much.

However, if you priced it out at apple.com you should be aware that  
Apple charges a _lot_ for memory. FB-DIMMs are expensive, but you can  
often find mac-certified memory for half the price elsewhere (e.g.  
Kingston).
>
> 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.

I think the new Barcelona Opterons will be very interesting even if  
they are about the same speed as the Intel CPUs.
First, they should be very competitively prices, and second the  
memory is standard cheap registered DDR2 (ECC), which matters a lot  
when you are buying ~8Gb per dual quad-core machine.

Cheers,