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UID:submissions.pasc-conference.org_PASC24_sess156_pos132@linklings.com
SUMMARY:P11 - The Coulomb Perturbed Fragmentation (CPF) Method
DESCRIPTION:Poster\n\nFazeleh Sadat Kazemian, Jorge L. Galvez Vallejo, and
  Giuseppe Barca (Australian National University)\n\nCorrelated electronic 
 structure calculations enable accurate determination of the physicochemica
 l properties of complex molecular systems. Nevertheless, the computational
  cost of these calculations sets constraints on their ability to be scaled
  up. The Fragment Molecular Orbital (FMO) method is widely recognised for 
 its effectiveness in minimising computational costs while still achieving 
 a high level of predicted accuracy. We introduce a novel distributed metho
 dology and implementation of the modified FMO method called Coulomb-Pertur
 bed Fragmentation (CPF) approach, which makes use of many GPUs. The object
 ive is to enhance computational efficiency and accuracy.  The study primar
 ily conducted performance analysis on the Setonix system at the Pawsey Cen
 tre. The X23 datasets are examined utilising the FMO and CPF methods, whic
 h provide an extensive and varied standard for assessing and enhancing com
 putational techniques. The approach demonstrates significant enhancements 
 in velocity when compared to alternative GPU and CPU algorithms. Additiona
 lly, it demonstrates robust scalability on Setonix, attaining parallel eff
 iciency rates of $98\%$ and $86\%$ on 8 and 64 nodes, respectively.\n\nSes
 sion Chair: Erik W. Draeger (Lawrence Livermore National Laboratory)
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