[molpro-user] parallel running molpro 2009.1

Manhui Wang wangm9 at cardiff.ac.uk
Wed Feb 24 11:11:37 GMT 2010

Hi John,
    The parallel performance depends
on many factors, such as communication speed, I/O, memory, and code
itself. When running jobs with heavy I/O and/or large memory, the
bottleneck may be the file system and/or system memory. In addition,
some code in Molpro is partly parallelized. Please refer to the comment

Best wishes,

John Travers wrote:
> Dear All,
>         We had some strange situations when running molrpo (2009.1 patch
> 26) on a linux box with 2 quadcore Xeon E5410. molpro was compiled with
> intel fortran 11.1, mpich2-1.3a1 (we also tried other versions but got
> the same results) and MKL- (the configuration file is
> attached). The compilation was successful. Running a simple test
> calculation (close-shell CCSD(T) with a large basis set), we found the
> parallel scaling stopped (especially the time for the election integral)
> when requesting with more than 4 cpus. The mpich2 was compiled with
> icc/ifort, and the communication device is ch3:nemesis. Any suggestion?
> Thank you!
> Best wishes
> J.T.
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Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637

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