[CP2K-user] [CP2K:19116] Re: diamond with TC-LRC + ADMM very slow

[Martin Konôpka]

Dear S Ling, dear Augustin,

Thanks for your quite instructive advices.
Best

Martin.

po 17. 7. 2023 o 10:24 Augustin Bussy <augustin.bussy at chem.uzh.ch>
napísal(a):

> Dear Martin,
>
> in dense systems where calculating the integrals on the fly is a major
> bottleneck, the RI-HFX method can be more performant. I suggest you run
> some tests with
>
> &RI
>    RI_METRIC IDENTITY
> &END RI
>
> added to your input &HF section, and
>
> SORT_BASIS EXP
>
> added to the &DFT section. Since you also run on a small number of
> processors, you might want to reduce memory usage by setting the MEMORY_CUT
> keyword in the &RI section to 4 or 5.
>
> For more information on the method, see the manual:
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/RI.html, or
> the paper discussing the implementation:
> https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896.
>
> Best,
> Augustin
>
> ------------------------------
> *From:* cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of S Ling
> <lingsanliang at gmail.com>
> *Sent:* Sunday, July 16, 2023 12:23 AM
> *To:* cp2k <cp2k at googlegroups.com>
> *Subject:* Re: [CP2K:19115] Re: diamond with TC-LRC + ADMM very slow
>
> Hi Martin,
>
> It is known that for diamond, the condition number of the overlap matrix
> with the FIT3 basis is unfavorable, see Section 3.6 of the original paper
> on ADMM, https://pubs.acs.org/doi/full/10.1021/ct1002225. For this, the
> authors of the ADMM paper developed an optimised ADMM basis, i.e. optFIT3,
> for C, but this basis was not supplied in the SI of the paper or uploaded
> into the CP2K basis library. Prof Hutter mentioned he cannot find that
> basis in a previous post, see
> https://lists.cp2k.org/archives/cp2k-user/2020-May/013397.html.
>
> Best regards,
>
> SL
>
> On Friday, July 14, 2023 at 8:35:39 PM UTC+1 Martin Konôpka wrote:
>
> Dear Matthias,
>
> Thanks, I tried to use some of the basis you suggested. Namely the DZVP-MOLOPT-PBE0-GTH-q4
> one. I found it file BASIS_MOLOPT_UZH. (You likely meant this one, not BASIS_SET_UZH,
> as there is no such a one in /usr/share/cp2k/ .) For simplicity, I used
> it for both PBE and PBE0 calculation. (The PBE one served just to produce
> an intial guess and I wanted to use the same basis set for both PBE and
> PBE0 calculations.) Unfortunately, the number of integrals to do on the fly
> even increased.  You can look my files in attachment. It looks that diamond
> is tough not only mechanically, but also to calculate with standard basis
> sets. I have not tried yet a carbon basis with the "SR" string. I think I
> will try such a one.
>
> Best wishes
> Martin.
>
>
>
> pi 14. 7. 2023 o 9:49 Krack Matthias <matthia... at psi.ch> napísal(a):
>
> Dear Martin
>
>
>
> You are using a TZV2P basis set for C with a very small exponent of 0.03
> causing large interaction ranges which lets the number of integrals in a
> (dense) periodic system like diamond explode. I suggest to try the
> DZVP-MOLOPT-PBE0-GTH-q4  or TZV2P-MOLOPT-PBE0-GTH-q4 basis set from the
> file BASIS_SET_UZH with PBE0 instead. For PBE I suggest to try the
> (default) DZVP-MOLOPT-SR-GTH-q4 basis set from BASIS_MOLOPT.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
> Martin Konôpka <konop... at gmail.com>
> *Date: *Thursday, 13 July 2023 at 18:29
> *To: *cp... at googlegroups.com <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:19108] Re: diamond with TC-LRC + ADMM very slow
>
> Dear Frederick,
>
>
>
> Thanks. You are right, there were too many integrals to do on the fly. I
> checked some of my previous calculations with the PBE0 TC-RLC + ADMM
> techniques (a TiO2 rutile system) and I see there were zero integrals to do
> on the fly in those jobs (on the same machine). That's a pretty difference.
> Unfortunatelly, with diamond even switching to cpFIT3 and releasing
> EPS_DEFAULT to 10^{-11} (by three orders of magnitude) did not help. After
> almost three hours even the 1st electronic iteration was not over (or at
> least no writing produced) and I stopped the job. A much more radical
> truncation and/or optimisation of the basis sets would be needed. At least
> for now, I am going to abandon PBE0 and use just PBE for this diamond
> system. And it looks that for PBE, plane waves with ultrasoft
> pseudopotentials are a much faster approach for this (rather dense)
> material. (I did a quick test today with the CPMD code using a 35 Ry PW
> cutoff.)
>
>
>
> Best wishes
>
> Martin.
>
>
>
> št 13. 7. 2023 o 13:17 'Frederick Stein' via cp2k <cp... at googlegroups.com>
> napísal(a):
>
> Dear Martin,
>
>
>
> From your PBE0 output file, I see that most integrals are calculated on
> the fly indicating that your machine does not have enough memory to store
> all integrals. This increases the compute time significantly. What you
> could try is to
>
> 1) replace the pFIT3 with the cpFIT3 basis set to reduce the number of
> contracted basis functions
>
> 2) increase the EPS_DEFAULT parameter to reduce the number of matrix
> elements and number of integrals to calculate (only if your accuracy
> demands are still met)
>
>
>
> HTH,
>
> Frederick
>
> Martin Konôpka schrieb am Donnerstag, 13. Juli 2023 um 11:49:05 UTC+2:
>
> Dear CP2K experts,
>
>
>
> I tried to use PBE0 functional with the TC-LRC + ADMM technique to
> calculate bulk diamond in a (110)-oriented cell. First however I used PBE
> (with the same grids etc) to produce a good initial guess for
> wavefunctions. The PBE calculation on 14 cores took about 249 sec per
> electronic iteration. Then I started PBE0 on 18 cores. It took 9909 sec
> (the 2nd iteration), which is unexpectedly long time. You can see attached
> my I/O files. BTW, concurrently with the PBE calculation, another
> calculation was running on the remaining 4 cores of the machine. Without
> that additional load and using all 18 cores, the time would drop to 194 sec
> only (PBE).
>
>
>
> I have a some experience with using the TC-LRC + ADMM technique for TiO2
> systems and also for some organic molecules. In those cases PBE0 was always
> just about 2-3 times slower than PBE. Now I see the enormous ratio and do
> not understand the reason.
>
>
>
> Also, I was surprised by huge memory consumption by the PBE0 calculation:
> Over 200 GB in total. Still, it fit in the available memory (256 GB DDR4)
> and the machine remained perfectly responsive. Isn't there some problem
> with the basis sets that I used for carbon?
>
>
>
> The cp2k version that I used was 9.1, the "factory" one provided by the
> package manager on ubuntu 22.04. I am using also Intel MKL installed
> through the package manager. I launched the calculation in a screen session
> by the command
>
>      mpirun -np 18 cp2k.popt -i cp2k.inp -o cp2k.out
>
> The machine is a single-socket one with hyperthreading off.
>
>
>
> Thanks for your opinions and for your work on bulding the CP2K code.
>
>
>
> Sincerely
>
> Martin Konôpka.
>
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