[molpro-user] memory settings in parallel runs

Manuel Dömer manuel.doemer at epfl.ch
Wed Nov 11 13:47:27 GMT 2009

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?

2. is there a way just to check the memory needs of a specific Molpro  

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.

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  


  ::: 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

I thank you very much in advance!
Kind Regards,


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