From d5bb4a2a4ea5e233c411ee37e6c746c249c8215d Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 25 Jul 2021 21:05:24 +0200 Subject: [PATCH] acknowledgement and cpu hours --- Ec.nb | 759 +++++++++++++++++++++++----------------------- Manuscript/Ec.tex | 9 +- 2 files changed, 383 insertions(+), 385 deletions(-) diff --git a/Ec.nb b/Ec.nb index b47732f..36998b6 100644 --- a/Ec.nb +++ b/Ec.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 10683804, 198181] -NotebookOptionsPosition[ 10653492, 197674] -NotebookOutlinePosition[ 10653915, 197691] -CellTagsIndexPosition[ 10653872, 197688] +NotebookDataLength[ 10684006, 198174] +NotebookOptionsPosition[ 10653760, 197662] +NotebookOutlinePosition[ 10654153, 197678] +CellTagsIndexPosition[ 10654110, 197675] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -1228,7 +1228,7 @@ Cell[BoxData[ 3.834123493170637*^9}, {3.8346323440563593`*^9, 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Unlike excited-state calculations where it is important to enforce that the wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator, \cite{Chilkuri_2021} the present wave functions do not fulfill this property as we aim for the lowest possible energy of a closed-shell singlet state. We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for each system. +The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer. +Each Irene's AMD node is a dual-socket AMD Rome (EPYC) CPU at 2.60 GHz with 256GiB of RAM, with a total of 64 physical cores per socket. +These nodes are connected via Infiniband HDR100. +In total, the present calculations have required around 3,000,000 core hours. + All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. %%%%%%%%%%%%%%%%%%%%%%%%% @@ -699,8 +704,8 @@ As a final remark, we would like to mention that even if the two families of CC %%%%%%%%%%%%%%%%%%%%%%%%% \begin{acknowledgements} -This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2021-18005. -This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481). +This work was performed using HPC resources from GENCI-TGCC (2021-gen1738) and from CALMIP (Toulouse) under allocation 2021-18005, and was also partially supported by the European Centre of Excellence in Exascale Computing TREX--Targeting Real Chemical Accuracy at the Exascale. +This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481 and 952165). \end{acknowledgements} %%%%%%%%%%%%%%%%%%%%%%%%%