simulation acceleration of QMMM in CP2K

jts2t... at gmail.com jts2t... at gmail.com
Sun Aug 20 03:09:16 CEST 2017


Could I know the description of the simulation ? i.e, what is the system 
and what operation is acted on the system ?

在 2017年8月17日星期四 UTC+8上午12:01:37,Sun Tao写道:
>
> Dear CP2K experts:
>
> I am running a system with QMMM method in CP2K. By checking the gaussian 
> electrostatic coupling reference (
> http://pubs.acs.org/doi/abs/10.1021/ct050123f), I am setting the 
> following:
>
>     ECOUPL GAUSS
>     NOCOMPATIBILITY .TRUE.
>     USE_GEEP_LIB 10
>     CENTER NEVER
>
> and I am varying USE_GEEP_LIB with the values of 2, 5, 10 and 12. The 
> problems I have are as the following:
>
> 1. When USE_GEEP_LIB is set to 10, the simulation is fastest. However, I 
> expect the fewer number of levels of grid I use, the faster the simulation 
> would be.
>
> 2. Even if the simulation got accelerated, it is still not enough. The 
> fastest simulation gave me only 4 times speed up compared with pure ab 
> initio MD with DFT for all the atoms.
>
> 3. In the reference, it also mentioned that the cutoff distance would 
> affect the acceleration, while I did not find the corresponding set up in 
> the manual.
>
> I am attaching all my input files. I really want to know how could I set 
> up the input files so that I could get faster simulations? (4 times faster 
> is not good enough for me obviously).
>
> Thanks very much for your help!
>
> Tao
>
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