Workstation for VASP: AMD or Intel?

Message

Dr_Nick · #1 Post by **Dr_Nick** » Thu Jun 14, 2012 3:51 pm

Hi,

we would like to buy a workstation for running VASP calculations.
For the same price we can get:

1) 2 x 6 core Xeon 5690 Westmere 3.47 GHz, which gives 24 cores, Hyperhreading enabled

2) 2 x 16 core AMD Interlagos/Bulldozer 2.1 GHz

RAM, HD, etc. is comparable for both options.

Do you have any experience with the new AMD CPUs? Should we go for higher freq, less cores, or low freq, more cores?

Thanks a lot for your input

alex · #2 Post by **alex** » Thu Jun 14, 2012 3:57 pm

Hi Dr_Nick,

first question: how large is your typical system?

Cheers,

alex

Dr_Nick · #3 Post by **Dr_Nick** » Fri Jun 15, 2012 1:13 am

Hi Alex,

You are right, I should have mentioned that: 80-200 atoms.

By the way, we plan to run Gaussian and CP2K calculations on this machine as well.

I should also mention that we already have a workstation with the setup described in 1 (Xeon 5690). However, I am not really satisfied with the performance. While the single core performance is great, the scaling with VASP is OK only up to 8 CPUs (i.e. 4 "real cores").

alex · #4 Post by **alex** » Fri Jun 15, 2012 9:43 am

Hi Dr_Nick,

have you seen this posting:

http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?2.11198 ?

are you aware that HT is of no use for high performance computing? The cores are fully loaded ...

Cheers,

alex