On-the-fly clustering for exascale molecular dynamics simulations. - presented by Dr Alizée Dubois and Thierry Carrard

On-the-fly clustering for exascale molecular dynamics simulations.

Alizée Dubois and Thierry Carrard

ADThierry Carrard
Slide at 36:23
pres_algo_killian.pdf
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CONNECTED COMPONENT ANALYSIS
MPI1
MPI2
FINAL WRITTING OF THE CC
PROPERTIES
MPI3
MPI 4
MPI 5
A. DUBOIS - T. CARRARD - COMPUTER PHYSICS COMMUNICATIONS SEMINAR SERIES - 03/03/25
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Summary (AI generated)

Each MPI process is responsible for maintaining the complete information for every connected component it owns. Subsequently, all MPI processes can write the connected component properties in parallel to a result file. It is important to note that throughout the algorithm, there is no step that requires gathering information from all connected components.