# Open SourceMolecular Dynamics

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exercises:2015_pitt:ls

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 exercises:2015_pitt:ls [2015/03/05 14:09]vondele exercises:2015_pitt:ls [2015/03/05 14:17]vondele [1. Task: Scaling Behavior] Both sides previous revision Previous revision 2015/03/05 15:04 vondele 2015/03/05 14:17 vondele [1. Task: Scaling Behavior] 2015/03/05 14:09 vondele 2015/03/05 11:31 vondele created 2015/03/05 15:04 vondele 2015/03/05 14:17 vondele [1. Task: Scaling Behavior] 2015/03/05 14:09 vondele 2015/03/05 11:31 vondele created Last revision Both sides next revision Line 7: Line 7: ===== 1. Task: Scaling Behavior ===== ===== 1. Task: Scaling Behavior ===== - Calculate the energy of the 2D-polymer for various different system sizes, by using ''​NREPX=1'',​ ''​2'',​ ''​3'',​ .... Perform each calculations ​with the linear scaling and the normal SCF method. Plot the time required for the last SCF cycle of each calculation vs. the system size. Extrapolate the time required for an SCF cycle of a system containing 10x10 unit cells. + Calculate the energy of the 2D-polymer for various different system sizes, by using ''​NREPX=1'',​ ''​2'',​ ''​3'',​ .... Perform each calculation ​with the linear scaling and the normal SCF method. Plot the time required for the last SCF cycle of each calculation vs. the system size. Extrapolate the time required for an SCF cycle of a system containing 10x10 unit cells. The number of seconds required of each SCF cycle is printed as part of the regular output. ​ The number of seconds required of each SCF cycle is printed as part of the regular output. ​