[gmx-users] Scaling on SGI Altix 3700 Bx2

[T.A.Wassenaar]

Hi Dallas,

Sort of out of curiosity, but which triclinic box error 
did it give (there are several)?

Thnx,

Tsjerk


On Wed, 29 Jun 2005 10:32:25 +1000
  "Dallas B. Warren" <Dallas.Warren at vcp.monash.edu.au> 
wrote:
> I have just run some scaling of one of my systems on the 
>new APAC SGI
> Altix 3700 Bx2 
>(http://nf.apac.edu.au/facilities/ac/hardware.php), 32
> CPUs on a single image node.
> 
>For a 330,000 atom system using PME:
> 
> CPUs		Scaling
> 1		100%
> 2		82%
> 4		66%
> 8		51%
> 16		31%
> 24		21%
> 32		20%
> 
> Is there anything that can be done on the software side 
>of things to get
> it to scale better?  Other than not using PME and 
>waiting for the new
> release which has rumours to have improved things here 
>with PME.
> 
> I attempted to use the sort and shuffle options to see 
>if that would
> improve (found it did with cut-offs on another system 
>but don't use the
> options as subsequent analysis is a pain) things, but it 
>immediately
> crashes with triclinic box errors.
> 
> Catch ya,
> 
> Dr. Dallas Warren
> Lecturer
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9073
> ---------------------------------
> When the only tool you own is a hammer, every problem 
>begins to resemble
> a nail.
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