[CP2K:2853] problems using HSE as a hybrid functional.

[Juerg Hutter]

Hi

you have most likely a memory problem. But in order to
be sure you should run a test calculation for a small
system (e.g. H2) with a small basis set.
Your input takes on my machine about 450 MB per core.

Another point is that the MOLOPT basis sets are not well
suited for HFX calculations. Because of their difuse
primitives you will have very large CPU times. You have
to use either the new ADMM method or another type of
basis.
Using the DZV-shortrange basis from BASIS_SET, the integral
calculation takes about 1 minute and the SCF iterations
about 2 seconds on my 8 core machine (ca. 250 MB memory/core).

best regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 23 Sep 2010, Petko Petkov wrote:

> Hi CP2K users and developers,
>
>
>
> I need a hybrid functional for my research. I have submitted a test job for
>
>
>
>
> Pt8 cluster using HSE functional. I took the &XC section from the
>
> cp2k/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp file. The input file is
>
>
>
>
>
> attached. The job was submitted on IBM BG/P using 128 cores in SMP mode.
>
> After that I got a error like:
>
>
>
>
>
>
>
> "  HFX_MEM_INFO| Est. max. program size before HFX [MB's]:
>
>
> 0
>
>
>
> * *** 09:45:01 ERRORL2 in
>
> hfx_energy_potential:integrate_four_center  ***
>
>
>
> *** processor      0  err=-300  condition
> FAILED at line 413  *** *
>
>
>
>
>
> ===== Routine Calling Stack =====
>
>  11  integrate_four_center
>
>
>
> 10 qs_ks_build_kohn_sham_matrix
>
>
>
> 9 qs_ks_update_qs_env
>
>
>
> 8 init_scf_loop
>
>
>
> 7 scf_env_do_scf
>
>
>
> 6 qs_energies_scf
>
>
>
> 5 qs_forces
>
>
>
> 4 cp_eval_at
>
>
>
> 3 geoopt_bfgs
>
>
>
> 2 cp_geo_opt
>
>
>
> 1 CP2K
>
>
>
> CP2K| condition FAILED at line 413
>
>
>
> CP2K| Abnormal program termination, stopped by process number
>
> 0.......
>
>
>
> ................................................................................................................................................."
>
>
>
> I have no idea if this error comes from the code or from the wrong
>
> input. If I remove the &HF section the job is working well. I checked
>
>
> the google group and found the same settings for the &XC section. The
>
>
> code was recompiled from our sys administrator with libint, necessary for
>
>
> HFX. The output is attached.
>
>
>
> Thanks a lot in advance!
>
>
>
>
>
> Best Regards,
>
> Petko
>
> ================
>
> Dr. Petko St. Petkov
>
> Faculty of Chemistry
>
> University of Sofia
>
> 1126 Sofia, Bulgaria
>
> tel: +359 2 8161 433
>
> =====================
>
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
>
>