[molpro-user] Molpro 2010.1 mppx

[Manhui Wang]

Hi Jo,

It appears no problem for my mppx build on multinodes. How did you build
 your mppx Molpro? Some MPI libraries might be not very clever to
allocate processes across multinodes automatically basing on the
information from PBS, then you have to specify the node information
explicitly. It would be helpful if you send the CONFIG.

Best wishes,
Manhui

Joseph Lane wrote:
> Hi all
> 
> I'm having some difficulty running molpro 2010.1 using the mppx
> parallelization across multiple nodes. Only the first node actually
> appears to execute molpro, the other nodes remain idle, despite the
> Torque/Maui batch scheduler clearly allocating both nodes. I have no
> such problems running on multiple cores via mppx within a single node.
> 
> I have compiled molpro with icc and ifort version 11.1.038 and the
> internal blas routines. 
> 
> 
> Any help would be greatly appreciated or advice from others who have
> successfully implemented the mppx parallelization in a cluster environment.
> 
> 
> Kind regards
> 
> 
> Jo
> 
> 
> 
> -- 
> 
> --------------------------------------------------------
> 
> Dr Joseph Lane
> 
> Lecturer in Physical and Theoretical Chemistry
> 
> Department of Chemistry
> 
> University of Waikato
> 
> Private Bag 3105
> 
> Hamilton 3240
> 
> New Zealand
> 
>  
> 
> Ph: +64-7-838-4466 ext 8549
> 
> Fax: +64-7-838-4219
> 
> 
> 
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-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK