[CP2K-user] [CP2K:18229] Re: How to Gaussian type calculations and Performance
DMT
dobromirak at gmail.com
Tue Dec 20 14:15:17 UTC 2022
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ee4be91e-1464-4223-afe8-100b2705451an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221220/e22172b8/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: output
Type: application/octet-stream
Size: 72799 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221220/e22172b8/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input
Type: application/octet-stream
Size: 1680 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221220/e22172b8/attachment-0003.obj>
More information about the CP2K-user
mailing list