Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.
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Iyad
- Newbie
- Posts: 1
- Joined: Wed Feb 17, 2010 9:26 pm
#1
Post
by Iyad » Tue Apr 17, 2012 12:09 am
Hello All,
We are trying to build a computer cluster (128 cores) and using VASP 5.2. I would like to get feedback from those who have experienced VASP performance and I appreciate their recommendations for optimizing our system.
We are mainly interested in phonon and electronic band structure calculations. The system sizes will be around 100 atoms.
- Any recommendation in terms of processors types ( Xeon
vs AMD Petron)
- Any recommendation for the network connections (
infinband vs myrinet)
- How does VASP performance scale when using (SDR,QDR,
DDR, 4x,8x,12x) infiniband?
Thank you
IYAD
Last edited by
Iyad on Tue Apr 17, 2012 12:09 am, edited 1 time in total.
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alex
- Hero Member
- Posts: 585
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
#2
Post
by alex » Tue Apr 17, 2012 10:57 am
Hi IYAD,
I'll start bottom up:
- I've got DDR-IB running and observe a loss of about 1% wrt. communication. With GBit-Ethernet it was more like 20-30%. My guess is it does not matter which IB-speed you are actually using. The low latency is enough.
- No idea, check for latency wrt. pricing. You might also have a look if your preferred communication software can handle both protocols.
- Since scaling is not a big issue, got for theoretical peak performance vs. pricing.
My 0.01 ?.
Cheers,
Alex
Last edited by
alex on Tue Apr 17, 2012 10:57 am, edited 1 time in total.