Next:
Contents
Contents
Benchmarking, Profiling and Optimising DL_POLY_3 on HECToR
Valène PELLISSIER
Date:
August 24, 2011
Contents
List of Tables
Introduction
About DL POLY
Optimising
Optimisations
link_cell_pairs
Results
Modifications
ewald_spme_forces
Results
Modifications
constraints_shake_vv
Results
Modifications
vdw_forces
Results
Modifications
Best combination
Results for no frozen atoms case
Results for generic cases
Conclusions
About DL_POLY
Acknowledgments
About this document ...
Valène Pellissier 2011-08-24