[molpro-user] Paralell jobs

Cristina Sanz Sanz c.sanzsanz at bham.ac.uk
Fri May 8 15:45:31 BST 2009

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.


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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