[CPMD-list] How to pick a good CUTOFF to run BO-MD as fast as it can?

[Alexandr Isayev]

Dear Rex,

On my knowledge [Axel will definitely correct me in case if I am wrong :-)] cutoff should be fitted to the energy, properties or cell volume convergence rather than best MD speed. So the point is to find best trade in between them. So one may run simple energy calculation varying cutoff. Observe the energy behavior an pick the proper cutoff.
Depending on the type of pseudos cutoff value might be different.     

Kindly yours,
Alexandr   

Wednesday, May 31, 2006, 12:02:31 AM, you wrote:

ocycc> Dear cpmders,

ocycc>      As we know, when the CUTOFF is too big, the md
ocycc> calculation will obviously be slower; but while the
ocycc> CUTOFF is too small, the convergence to the minimum
ocycc> energy will be slower, thus the whole md calculation
ocycc> will be slower, too. So my question is: what pre-test
ocycc> can we do to pick the best CUTOFF to make the whole
ocycc> BO-MD claculation fastest?
ocycc>      
ocycc>      Any advice or suggestions are greatly
ocycc> appreciated! 

ocycc>      Many Thanks!

ocycc>       Rex
ocycc>      May 31, 2006


ocycc>         

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-------------------------------------------------------
Alexandr Isayev,
Graduate Research Assistant, and System Administrator
@ Computational Center for Molecular Structure
and Interactions (CCMSI),
Jackson State University,
Jackson, MS USA
   Tel:  +(601) 979-1134
e-mail:  alex(at)ccmsi.us
   Web:  http://www.ccmsi.us
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