[CP2K:2855] problems using HSE as a hybrid functional.

Petko Petkov oh... at chem.uni-sofia.bg
Fri Sep 24 17:53:30 CEST 2010


Hi Juerg,
thank you very much for the help. I submitted a test calculation fro H2 and 
it works. Now I will examine different basis sets for my system.

best regards,
Petko

================

Dr. Petko St. Petkov
  
Faculty of Chemistry
  
University of Sofia
  
1126 Sofia, Bulgaria
  
tel: +359 2 8161 433=====================


-----Original Message-----

From: Juerg Hutter <hut... at pci.uzh.ch>

To: cp... at googlegroups.com

Date: Fri, 24 Sep 2010 13:15:05 +0200 (MEST)

Subject: Re: [CP2K:2855] problems using HSE as a hybrid functional.




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

>

> =====================

>

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