[molpro-user] parallel running molpro 2009.1

[Manhui Wang]

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
http://www.molpro.net/pipermail/molpro-user/2006-July/001867.html

Best wishes,
Manhui

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-10.1.1.019 (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