[molpro-user] Unequal distribution of work-load using MPPX

Shenggang Li shenggangli at gmail.com
Thu Mar 1 20:07:03 GMT 2007

I am trying to optimize a geometry at the CCSD(T) level with numerical
gradient using the MPPX parallel of MOLPRO 2006.1 (patch level 60).  It
has 4 variables and needs 8 displacements.  I used 8 processors on 4
dual-processor nodes and it produced 8 log files.  After inspection of
the log files, I found it didn't distribute the displacements in the
desired equal way.  Instead they got 2, 1, 1, 1, 0, 1, 0, 2
displacements in the order of the processes respectively.  Why two
processes got no work to do, while the other two got double amount of
the work-load?  Should I use more processors than the number of
displacements? Thanks.

Best regards,

Shenggang Li
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