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Li2O2 in Propylene Carbonate and a nano-crystal of Li2O2

100 Rydberg Cutoff and Norm-Conserving Pseudo-Potentials

Li2O2 in PC: Scale out

 

In the figure above it is depicted the scale out for a system of 576 atoms: Lithium Peroxide in Propylene Carbonate. Best time per CP step is 2.84 seconds. Approximately 20 ps per week on 2048 BGP nodes.

 

 

 

Li2O2 crystal: Scale out 

 

In the figure above it is depicted the scale out for a system of 1536 atoms: a nanoparticle of Lithium Peroxide. Best time per CP step is 12.0 seconds. Approximately 6.5 ps per week on 2048 BGP nodes.

 

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