| 5:31:49 AM PDT - Thu, Aug 25th 2016 |
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It is unlikely that the ability to reallocate the memory during the calculation will be added given that this would most likely require all of the memory be purged and then reinitialized. At that point there is not much difference between reallocating the memory during the calculation and simply stringing two separate calculations back to back with different memory allocations.
TCE does have restart capabilities so it does seem possible to me that you would be able to split the CCSD(T) calculation into two calculations: first a CCSD calculation and then a CCSD(T) calculation. This would be beneficial not only from the memory standpoint that has already been mentioned, but also the (T) part of the calculation can scale to more cores than the CCSD part of the calculation. All that being said, I am not very familiar with the TCE part of the code and do not know if there are technical issues that would prevent this from being accomplished. But do note that this would have to be run as two separate calculations if you wanted different memory allocations (i.e. two input decks).
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