[CP2K-user] [CP2K:18233] Re: How to Gaussian type calculations and Performance

[DMT]

Hi

I did add &MGGA_C_M06_2X to &XC_FUNCTIONAL and now the calculation time is 
exactly 6x that of Gaussian. The Energy is practically the same, -240.221 
from CP2K vs -240.219 from Gaussian. I assume accuracy and other specifics 
in ways of calculation account for the small difference.

Thank you for reminding me that correlation and exchange here are separate.

Best Regards,
Dobromir


On Tuesday, December 20, 2022 at 4:54:38 PM UTC+2 jgh wrote:

> Hi
>
> maybe you are missing the correlation part of the M06 functional?
>
> MGGA_C_M06_2X
>
> I assume this was included in the Gaussian calculation.
> Also check that you have the same number of basis functions.
> Gaussian is not very consistent in using spherical/cartesian functions.
> CP2K always uses spherical.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of DMT <
> dobro... at gmail.com>
> Sent: Tuesday, December 20, 2022 3:27 PM
> To: cp2k
> Subject: [CP2K:18230] Re: How to Gaussian type calculations and Performance
>
> 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
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/0f21b966-0a60-4921-bbb1-f01da159a908n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/0f21b966-0a60-4921-bbb1-f01da159a908n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f50fc64c-a64b-48ad-af9f-319fb2a02073n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221220/573a488d/attachment.htm>