"ccsd t: MA error sgl"


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7:16:07 PM PDT - Thu, Aug 18th 2016
Quote:Sean Aug 18th 6:34 am
Yes, that is a memory error. CCSD(T) requires more local memory so you need to increase the amount of memory that you allocate to stack. See, http://nwchemgit.github.io/index.php/Release66:TCE#Maximizing_performance


Thank you Sean! I will try it.

I also found a new setting described in section "CCSD(T)/CR-EOMCCSD(T) calculations with large tiles" of the document: tce:xmem, will this new directive help to solve the local memory limitation problem? how do I determine the suitable size for this directive?

It may be considered as a new feature request: is it possible to define different memory allocations at different stages of the calculation? e.g. using more memory in GA during calculation the CCSD and more local memory for the Triplet evaluation?

Thanks!

Rgds,
Dominic