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Parallelization of LNO-CCSD(T)

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2 months 2 weeks ago #1135 by benshi97
Dear MRCC forum,

From reading the papers for LNO-CCSD(T), it is clear that there is OpenMP parallelization for the LNO-CCSD(T) code within a single node, but is it also able to utilize multi-node MPI parallelization? In the section describing the parallelization of MRCC in the JCP review paper, all tests and descriptions seemed to be for DF-CCSD(T), with no mention of LNO-CCSD(T) so it is not clear to me.

Best wishes,
Benjamin

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2 months 2 weeks ago #1138 by benshi97
Nevermind, after compiling in MPI and testing LNO-CCSD(T) calculations, MRCC says that it can't run local correlation methods across nodes.

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2 months 2 weeks ago #1139 by nagypeter
Dear Benjamin,

thanks for the interest.
Indeed, the MPI parallel LNO-CCSD(T) code is still under development and not yet released.

With the current release you can do some complicated tricks to exploit the MPI-OpenMP feature of the DF-CCSD(T) code within an LNO-CCSD(T) calculation.
However, I would not suggest such complicated workarounds as you just started using MRCC.

I think you should first collect some experience using LNO-CCSD(T) with your system of interest, as it might turn out the you could manage without the MPI parallelization.
To illustrate the capabilities some large scale applications (with OpenMP only execution) are collected here:
pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00511

Best wishes,
Peter

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