bug in .PROJEC ?

[Peterson, Kirk A]

Hi all,

 

I was hoping to use the atomic projection method to converge a difficult open-shell molecular DHF calculation ala the CmF tutorial in the manual.  I reproduced everything there with a few changes due to the new .h5 file formats and that seemed to work fine. However in the molecular calculation on CmF with the frozen open shell from the atomic calculation the program crashes with the output below.  I haven’t attached the input since it is the same as the online manual

(https://diracprogram.org/doc/release-25/tutorials/case_studies/CmF/CmF.html).

 

Thanks in advance for any help/pointers.

 

Regards,  -Kirk

 

      **********************************************************************

      ************************* Orbital dimensions *************************

      **********************************************************************

 

No. of positive energy orbitals (NESH):   434

No. of negative energy orbitals (NPSH):   429

Total no. of orbitals           (NORB):   858

DIRAC pam run in /home/kipeters/projects/SHE/137F/test

 

 ====  below this line is the stderr stream  ====

malloc(): invalid size (unsorted)

 

Program received signal SIGABRT: Process abort signal.

 

Backtrace for this error:

#0  0x7fe3ec487692 in ???

#1  0x7fe3ec486825 in ???

#2  0x7fe3ea4dfacf in ???

#3  0x7fe3ea4dfa4f in ???

#4  0x7fe3ea4b2db4 in ???

#5  0x7fe3ea522056 in ???

#6  0x7fe3ea5291bb in ???

#7  0x7fe3ea52c04b in ???

#8  0x7fe3ea52d841 in ???

#9  0x1013b7a in check_label

        at /apps/Dirac25/src/gp/checkpoint.F90:453

#10  0x1014b3a in __checkpoint_MOD_checkpoint_write

        at /apps/Dirac25/src/gp/checkpoint.F90:167

#11  0x4fbdf1 in write_occupations_fromcommon_

        at /apps/Dirac25/src/dirac/dirgp.F:4527

#12  0x5d875e in pamset_

        at /apps/Dirac25/src/dirac/dirset.F:152

#13  0x4aaf45 in dirctl_

        at /apps/Dirac25/src/main/dirac.F:148

#14  0x4ab461 in dirac_

        at /apps/Dirac25/src/main/dirac.F:95

#15  0x4a6359 in dirac_program

        at /apps/Dirac25/src/main/main.F90:189

#16  0x4a55ec in main

 

[Ayaki Sunaga]

Dear Kirk,

This issue is discussed here.
https://gitlab.com/dirac/dirac/-/issues/121

If your calculation is urgent, *SYMMETRY .LINEAR option may help you as discussed in the above issue.
 
*SYMMETRY .LINEAR option
https://www.diracprogram.org/doc/master/manual/molecule.html

Best regards,
Ayaki

2025年4月22日(火) 23:05 'Peterson, Kirk A' via dirac-users <dirac...@googlegroups.com>:

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[peterso...@gmail.com]

Thanks Ayaki!

 

Best regards,  -Kirk

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/CAHv9aY6RT%3Dfux1Feh7nHUMC3vSWmGwSeX7Kb0CsHcT4FKE%3D3EA%40mail.gmail.com.