[molpro-user] memory settings in parallel runs

Manhui Wang wangm9 at cardiff.ac.uk
Tue Nov 17 11:11:42 GMT 2009

Dear Manuel,

Manuel Dömer wrote:
> Dear Molpro Users,
> I am running Molpro (2006.1) CCSD(T) calculations with large basis  
> sets on an IBM P5 cluster with the LoadLeveler Batch System and I have  
> run out of memory with my settings. After reading the sensible parts  
> in both the Molpro and the LL description I am still a bit confused  
> and would kindly ask for some advice.
> 1. the dynamical allocatable memory per task is given by the -m  
> option. When the memory of one node is not enough I extend the number of
>      nodes, but then I also need to specify the global array memory  
> with the -G option. How can I find out whether I need more dynamical
>      memory or more global memory?
global array memory -G option is no longer used in molpro, and you can
simply ignore it.
> 2. is there a way just to check the memory needs of a specific Molpro  
> job?
Please see
> 3. when I run out of memory, is it a good idea (in terms of the memory  
> problem, not the fact that I am wasting cpu time) to increase the
>      amount of dynamical memory per task while reducing the number of  
> tasks per node? Of course the total amount of dynamical memory stays
>      the same in this way.
It is not possible to change the number of processes(tasks) during a
running parallel molpro job, although you can run it again with
different number of processes.

> 4. are the following warnings and error messages related to the  
> dynamical memory (-m option) or to the global array memory (-G option)?
>   Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL  
> (state 1.1)
> -10000: WARNING:armci_set_mem_offset: offset changed 0 to 29634560
> -10016: WARNING:armci_set_mem_offset: offset changed 0 to 29634560
> -10032: WARNING:armci_set_mem_offset: offset changed 0 to 29634560
>    3-fold multipass in aabb transformation; to avoid, increase memory  
> by238434773
> -------------
>   ::: For minimal I/O algorithm in triples, increase memory by       
> 356884442 words to  592.2 Mword
>   ::: For full I/O caching in triples, increase memory by      
> 1266559116 words to 1501.8 Mword
>   ::: A further      142942592 words of memory are needed for the  
> triples to run
>   ::: Increase memory to  378.2 Mword
>   GA ERROR fehler on processor   0
Please refer to previous post:
> I thank you very much in advance!
> Kind Regards,
> Manuel
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> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

Best wishes,

Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637

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