[molpro-user] Molpro 2008 - clearspeed

[Fred Manby]

Dear Lorenzo

The ClearSpeed-accelerated DFT program in Molpro is working but not  
yet quite ready for general use. In the next release there will be  
proper documentation and the interface will work in some sensible way.  
If you would like to try the unfinished product just for testing  
purposes, we would be happy to help you set up some calculations --  
just reply to me rather than to the list and we will fix you up with  
some instructions and working input files.

Regards

Fred

On 30 Oct 2008, at 13:19, Lorenzo Gontrani wrote:

> Hello all..
>
> We have recently installed a couple of Clearspeed accelerator boards
> in our Opteron nodes..
> I compiled the 2008.1 version with the instructions found in the  
> manual
> (-clearspeed and -clearspeedbase option at configure time).
> During the building phase, the Cn sources were compiled, and the main
> executable was produced in the binaries directory, as well as a file  
> named
> csdfti.csx (no errors reported during "make").
> I tuned the code as usual (make tuning), ran the tests (all  
> successful) and
> then tried to run the benchmarks.
>
> Apparently, there is no advantage at all (elapsed times are worse,  
> actually)
> in the clearspeed version, if compared to the normal (host) version.
>
> Am I missing something? How should the code be invoked?
>
> According to an example I found on the site
> http://www2.warwick.ac.uk/fac/sci/eng/staff/ymc/research/japan/tebiki-eng.pdf 
> ,
> and supposing that the clearspeed options were implemented in DFT  
> methods
> (benchmarks on big molecular systems are reported on the internet),
> I tried to "play" with the environment variable
> CS_BLAS_HOST_ASSIST_PERCENTAGE, but it definetly had no effect. I  
> tried other
> tests (non DFT) also, with the same result.
>
> Where can I find help and information on this issue? Who could I ask  
> to?
>
> Thanks a lot
>
> Lorenzo
>
> -- 
> =======================================
>
> Lorenzo Gontrani
>
> CASPUR - http://www.caspur.it
> Consorzio per le Applicazioni di Supercalcolo Per Università e Ricerca
> via dei Tizii, 6 - 00185 Roma
> Tel +39 06 44486812
> Fax +39 06 4957083
> GSM +39 338 7615798
> Email l DOT gontrani AT caspur DOT it
>
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--
Dr Fred Manby
Centre for Computational Chemistry
School of Chemistry, University of Bristol
Bristol BS8 1TS, UK
+44 117 92 (87664)
http://www.chm.bris.ac.uk/pt/manby/