[molpro-user] Paralell jobs

[Grant Hill]

Cristina,

A simple suggestion to get things started, but are you sure you're  
running the mpp version and not mppx?


Grant


On 8 May 2009, at 07:45, Cristina Sanz Sanz wrote:

> Dear all,
>
> Some months ago we got the new 2008 version of MOLPRO and we installed
> it in the cluster we have
> in our group here in Birmingham. I have been running jobs in what I
> thought it was paralell, but I have
> realised the last few days that it might be that paralell running is  
> not
> working well.
> I have run the same calculation using only 1 processor and then  
> using 4
> processors. At the very
> beginning in the MOLPRO file I see the number of processors is
> different, so that made me think that
> things were OK. When I look to the CPU times at the end of the files I
> see that there are not big differences,
> what then makes me think that it isn't running in paralell.
> I include the CPU times in both output files:
>
> -->> 1 Processor
>
> CPU TIMES  *      7091.24    199.30      0.84      0.66      0.47
> 0.29      0.66      0.49      0.38      0.27      0.91
> REAL TIME  *      8398.50 SEC
> DISK USED  *       121.78 MB
>
> -->> 4 Processors
>
> CPU TIMES  *      7352.23    199.35      0.40      0.34      0.26
> 0.18      0.34      0.28      0.23      0.18      0.45
> REAL TIME  *      8990.41 SEC
> DISK USED  *       150.89 MB
> SF USED    *        68.66 MB
>
> When I see the walltimes, it turns that the job running in 4  
> processors
> is 10 minutes longer that the one running only
> 1 processor.
>
> Does anybody have any clue why this could be? Is it related to a bad
> installation? Any suggestion?
>
> Thank you very much in advance.
>
> Cristina
>
> -- 
> Dr. Cristina Sanz Sanz
> School of Chemistry                Phone: +44 (0)121 414 7475
> University of Birmingham           Fax:   +44 (0)121 414 4403
> Birmingham B15 2TT                 email: C.SanzSanz at bham.ac.uk
>
> Web page: http://che-gwlinux4.bham.ac.uk/~csanz/index.html
>
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