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Workstation for VASP: AMD or Intel?

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Dr_Nick

Thu Jun 14 2012, 03:51PM

Registered Member #5132
Joined Mon Sep 26 2011, 03:14PM
Location: Zurich
posts 15

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

Thu Jun 14 2012, 03:57PM

Registered Member #47
Joined: Tue Nov 16 2004, 02:21PM
Location: Germany
posts 358

Hi Dr_Nick,

first question: how large is your typical system?

Cheers,

alex

Dr_Nick

Fri Jun 15 2012, 01:13AM

Registered Member #5132
Joined: Mon Sep 26 2011, 03:14PM
Location: Zurich
posts 15

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

Fri Jun 15 2012, 09:43AM

Registered Member #47
Joined: Tue Nov 16 2004, 02:21PM
Location: Germany
posts 358

Hi Dr_Nick,

have you seen this posting:

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

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

Cheers,

alex

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