A detailed description of a new hybrid computational machinery devoted to the semiclassical direct cal- culation of atom–diatom reaction rate coefficients implemented on the production computing Grid of European Grid Infrastructures is given. Related validation and performance tests are reported and dis- cussed. State to state reactive scattering computational results obtained for the N + N2 atom–diatom sys- tem are compared with those obtained using a HPC cluster.
Design and implementation of a Grid application for direct calculations of reactive rates
FAGINAS LAGO, Maria Noelia;LOMBARDI, Andrea;PACIFICI, Leonardo;
2013
Abstract
A detailed description of a new hybrid computational machinery devoted to the semiclassical direct cal- culation of atom–diatom reaction rate coefficients implemented on the production computing Grid of European Grid Infrastructures is given. Related validation and performance tests are reported and dis- cussed. State to state reactive scattering computational results obtained for the N + N2 atom–diatom sys- tem are compared with those obtained using a HPC cluster.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
