[CP2K-user] [CP2K:16128] Re: lagrangian multipliers & multiple time step (RESPA)

[Vladimir Rybkin]

Hi Jingagang,

I believe the issue is that although the constraint (shake/rattle) is in 
principle implemented for RESPA (src/motion/integrator.F) it's only applied 
to the inner loop of the algorithm which likely uses the high-low 
force_eval force difference as far as I can see from the code. 

Yours,

Vladimir
 
вторник, 26 октября 2021 г. в 22:40:46 UTC+2, Jinggang Lan: 

> When the blue-moon ensemble combines with RESPA, the Lagrangian 
> multipliers are incorrect. The SHAKE Lagrangian Multipliers from RESPA are 
> much smaller than the normal constrained MD.
>

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