problems using HSE as a hybrid functional.

Petko Petkov oh... at chem.uni-sofia.bg
Thu Sep 23 06:48:26 CEST 2010


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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