[CP2K-user] [CP2K:18230] Re: How to Gaussian type calculations and Performance

[DMT]

Without the MIXING the calculation time dropped to only 5x - 6x times that 
of Gaussian (from 10x).

The subroutines' timings seem proportionate to those before, just less 
total time.

The total Energy is exactly the same a before: -238.613 Hartree, compared 
to Gaussian's -240.219 Hartree. Without HF Ex for m062x -219.981.

On Tuesday, December 20, 2022 at 4:15:17 PM UTC+2 DMT wrote:

> Dear Marcella,
>
> !!!> Yes, I had posted the wrong input file. Now I am attaching the real 
> one + the output.
>
> Thank you for clarifying the MIXING option.
>
> On an average a single micro-iteration takes 6.2 seconds, the total number 
> of micro-iterations for convergence is 33.
>
> The first 11 subroutines seem to take the most time:
>
>  CP2K                                 1  1.0    0.046    0.046  210.153 
>  210.153
>  qs_energies                          1  2.0    0.000    0.000  209.392 
>  209.392
>  scf_env_do_scf                       1  3.0    0.000    0.000  208.603 
>  208.603
>  scf_env_do_scf_inner_loop           33  4.0    0.002    0.002  208.603 
>  208.603
>  qs_ks_update_qs_env                 33  5.0    0.000    0.000  182.059 
>  182.059
>  rebuild_ks_matrix                   33  6.0    0.000    0.000  182.057 
>  182.057
>  qs_ks_build_kohn_sham_matrix        33  7.0    0.003    0.003  182.057 
>  182.057
>  hfx_ks_matrix                       33  8.0    0.000    0.000  110.000 
>  110.000
>  integrate_four_center               33  9.0    1.361    1.361  109.993 
>  109.993
>  integrate_four_center_main          33 10.0    0.180    0.180  106.232 
>  106.232
>  integrate_four_center_bin         1610 11.0  106.052  106.052  106.052 
>  106.052,
>
> the rest take below 30 average total time.
>
> As for the column ASL, the largest are:
> pw_scatter_s                       562 13.2<-ASL (the second number)
> fft3d_s                           1134 12.7
> fft_wrap_pw1pw2_200                597 11.9
> integrate_four_center_bin         1610 11.0
> xc_pw_derive                       198 11.0
> fft_wrap_pw1pw2                   1133 10.7
> integrate_four_center_main          33 10.0
> xc_rho_set_and_dset_create          33 10.0
> xc_pw_divergence                    33 10.0
> .
> On Tuesday, December 20, 2022 at 3:36:27 PM UTC+2 Marcella Iannuzzi wrote:
>
>> Dear Dobomir,
>>
>> The posted input refers to a pseudo potential calculation using GPW and 
>> not to an ALL electron calculation using GAPW. 
>> In this case the total energies of Gaussian and CP2K are not comparable.
>> But maybe you posted the wrong file. 
>> Anyway, for molecules please remove the Broyden mixing, which is a 
>> G-space mixing. 
>> Concerning the timings, is the single iteration time too long or the 
>> number of iterations to convergence too large?
>> In the final timings written in the output it is possible to check which 
>> part of the calculation is taking large portion of the allocated resources. 
>>
>> Kind regards
>> Marcella
>>
>>
>>
>> On Tuesday, December 20, 2022 at 2:01:25 PM UTC+1 DMT wrote:
>>
>>> Hello,
>>>
>>> I am new to CP2K and this is my first post in the group. I have heard 
>>> many positive things about the program and I want to study it. First I want 
>>> to learn how to do the kind of calculations I am already used to use other 
>>> software for.
>>>
>>> I have several questions and I'm mainly interested in organic systems.
>>>
>>> I picked a very simple metalo-organic complex for test of accuracy, 
>>> properties and speed (my resources are not unlimited).
>>>
>>> The Gaussian calculation I chose to repeat is very simple - Single Point 
>>> (Energy run) with m062x functional and def2-tzvp basis set. I used the CP2K 
>>> Energy tutorial and managed to put together the attached input file.
>>>
>>> To my understanding I have to use QS > METHOD GAPW in order to apply the 
>>> basis set, which I downloaded in CP2K format from the Basis Set Exchange 
>>> web site.
>>> Since the system is not PERIODIC I used POISSON_SOLVER WAVELET.
>>> I have left DIAGONALIZATION ON with ALGORITHM STANDARD.
>>> I also left MIXING T and used BROYDEN_MIXING with ALPHA 0.4 (default) 
>>> and NBROYDEN 8 (from input examples).
>>> I assume in MGRID: NGRIDS 5 and CUTOFF 400 are good values (from other 
>>> inputs)
>>> In the &XC_FUNCTIONAL I used &HYB_MGGA_X_M06_2X and in the &HF section I 
>>> placed FRACTION 0.54 (54% HF Exchange is the default in m062x).
>>> In the KIND X sections I wrote BASIS_SET def2-tzvp and POTENTIAL ALL, 
>>> which to my understanding forces no core potential at all, but instead uses 
>>> all electrons from the basis. I noticed that in the &DFT section I had to 
>>> place POTENTIAL_FILE_NAME POTENTIAL, because although I'm not using a 
>>> potential CP2K gives an error if I don't provide a potential file. I took 
>>> the file from the "data" dir of the cp2k source code. <<< Is this the 
>>> correct way to do it, when there is no potential ?
>>> My ABC setting in &CELL is 12 12 12, although the system is quite a bit 
>>> smaller in distances between nuclear coordinates - otherwise I get a 
>>> warning about density at the box edges and convergence is even slower.
>>>
>>> Are those setting fine, if I simply want to repeat a Gaussian SP job for 
>>> testing ? Have I picked the DFT functional correctly ? How about the HF 
>>> part ? Can you tell me in short what exactly is this MIXING and when to use 
>>> it ?
>>>
>>> CP2K performed quite a few times slower than Gaussian (about 10x). I 
>>> don't want to state the exact timings (I checked with the command `time'), 
>>> because Gaussian License prohibits publishing of timing information.
>>> Without the &HF section the performance increases 2x to 3x, but I guess 
>>> that is for the lack of HF Exchange, which simply makes m062x wrong. The 
>>> Energy without HF Ex is considerably higher. Wither way Gaussian gives a 
>>> much lower result for the total Energy. What is going on and am I doing it 
>>> the right way ?
>>>
>>> I understand CP2K has its strengths and in no way I want to speak 
>>> against it, I just want to learn how to use it and before I get into 
>>> PERIODIC systems, surface interactions / reactions, solvents and molecular 
>>> crystals (where I bet CP2K is much better than Gaussian) I want to learn 
>>> the basics and repeat the kind of calculations I am used to.
>>>
>>> Any comment can be of help. Anything to get to a well done calculation 
>>> and with an increased performance, without sacrificing accuracy too much.
>>>
>>> Best Regards,
>>> Dobromir
>>>
>>

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