CCSD(T) issues with NWChem 6.1.1

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  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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I did a test run on 32 and 24 processors, didn’t see any problems.

The configuration used is:

setenv ARMCI_DEFAULT_SHMMAX 2048
  1. setenv MA_USE_ARMCI_MEM Y

I assume you used two nodes, each with 12 cores. One option would be to increase ARMCI_DEFAULT_SHMMAX to 3072 , giving it a similar SHMMAX to core ratio.

Another test that would be worthwhile pursuing is running 8 cores per node.

Bert
Edited On 11:36:16 AM PDT - Tue, May 14th 2013 by Bert


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