[CP2K-user] [CP2K:16250] Re: The SCF iteration rate in QM/MM is significantly different from that in vacuo

[方业广]

Dear  Marcella, thank you very much for your advice. It is very effective.

在2021年11月17日星期三 UTC+8 下午3:50:05<Marcella Iannuzzi> 写道：

>
> Hi
>
> The QM box in your QMMM calculation is much larger. 
> A considerable amount of time is going into PW and FFT operations and 
> calculation of QMMM forces
>  pw_transfer                       1450 11.7    0.271    0.334  157.786 
>  161.976
>  fft_wrap_pw1pw2                   1282 12.8    0.028    0.036  155.109 
>  159.276
>  fft_wrap_pw1pw2_150                822 14.0   17.073   19.058  151.008 
>  154.414
> qmmm_forces                          4  3.8    0.001    0.003  117.781 
>  117.782
>  qmmm_forces_with_gaussian            4  4.8    0.088    0.098  115.457 
>  116.497
>  fft3d_ps                          1282 14.8   63.372   66.540  107.554 
>  110.807
>  pw_restrict_s3                      12  5.8   31.639   32.981  101.177 
>  102.309
>  qmmm_el_coupling                     4  3.8    0.000    0.000   97.206   
> 98.164
>  qmmm_elec_with_gaussian              4  4.8    0.062    0.104   97.185   
> 98.142
>
> Regards
> Marcella
>
> On Wednesday, November 17, 2021 at 3:14:20 AM UTC+1 bnuyegu... at gmail.com 
> wrote:
>
>> Dear all, 
>>
>>       I have tested the molecular dynamics of the same molecule in the 
>> gas phase and in the QM/MM environment, and found that the SCF iteration of 
>> QM/MM is dozens of times slower than that of vacuum.  Is this 
>> reasonable? As far as I know, the coupling between QM and MM should not 
>> affect the speed so much. 
>>
>> The input and output files for the tests are  attached.
>>
>>
>>
>>
>>

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