simulation acceleration of QMMM in CP2K

Sun Tao taosun... at gmail.com
Wed Aug 16 18:01:37 CEST 2017


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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