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