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 14:31
SUM UP OF THE ALGORITHM (K. BABILOTTE PHD THESIS) projection quantities per atom quantities per voxels - creation of local graph work on output table - thread boundaries connection work on the atoms - MPI boundaries connection work on the graph - final graph realization work on the voxels (master MPI) - final label writting - features computation per thread - global reduction + writting A. DUBOIS - T. CARRARD - COMPUTER PHYSICS COMMUNICATIONS SEMINAR SERIES - 03/03/25 II Votre écran est partagé par le biais de l'application app.zoom.us. Arrêter le partage Masquer
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Summary (AI generated)

The algorithm begins with the projection step, transitioning from atomic data to cell representation. Following this, we will conduct connected component labeling and perform subsequent analysis. The process involves moving from atomic values to binarized quantities, and then to aggregation.