bugFreeON - Bugs: bug #31598, FreeON stops in QCTC:...

 
 

bug #31598: FreeON stops in QCTC: Extent<=0, should never occur!

Submitted by:  None
Submitted on:  Tue 09 Nov 2010 12:05:12 PM UTC  
 
Category: FreeONSeverity: 3 - Normal
Priority: 5 - NormalItem Group: None
Status: FixedPrivacy: Public
Assigned to: Nicolas Bock <nicolasbock>Open/Closed: Closed
Operating System: GNU/Linux

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Tue 09 Nov 2010 05:16:55 PM UTC, comment #1:

This was a problem of a variable that wasn't initialized. That's why you saw random behavior. The default should have been such that it never goes into QUIRQI, but as you found, that wasn't always the case. I have uploaded a new version (2010-11-09) that should fix this problem.

Nicolas Bock <nicolasbock>
Project AdministratorIn charge of this item.
Tue 09 Nov 2010 12:05:12 PM UTC, original submission:

Hello!

My FreeON run is terminated when it's running QCTC:
======================================================
QUIRQI : RPA(1,3) :: Ev = 0.16705996D+02, ErrRel = 0.33D-01, MaxGrd = 0.78D-01, TauTrix = 0.10D-04, TauTwoE = 0.10D-05, %X = 0.42D+00, %P = 0.43D+00
QUIRQI : RPA(1,4) :: Ev = 0.16150346D+02, ErrRel = 0.34D-01, MaxGrd = 0.46D-01, TauTrix = 0.10D-04, TauTwoE = 0.10D-05, %X = 0.41D+00, %P = 0.40D+00
Unknown error: </tmp/FreeON/bin/QCTC freeonjob_4166 TD-SCF Xk 5 1 1 5 1 1 /tmp/FreeON-scratch-freeonjob_4166-LoDvLd/>
======================================================
[elias@eliashpi5 test3]$ /tmp/FreeON/bin/QCTC freeonjob_4166 TD-SCF Xk 5 1 1 5 1 1 /tmp/FreeON-scratch-freeonjob_4166-LoDvLd/
Extent = 0.0000000000000000
Zeta = 1.0077389999999999
QD = 831
CD = 831
Extent<=0, should never occur!
EXTENT CO = 0.0000000000000000
[elias@eliashpi5 test3]$
======================================================

This seems to happen kind or randomly; when I run the same calculation several times, the calculation stops at different places each time. I mean the last output line "Ev = 0.16150346D+02" has different numbers in it. Sometimes it succeeds, but most times it stops with the above error.

I attached my input and output files.

Also, I wonder what the program is really doing at the stage when this error occurs; it has already printed "SCF converged to required accuracy" which is all I want -- what is the program doing after that? Can I somehow specify in my input file that I only want the SCF calculation without any post-processing? All I want is to do a single-point SCF calculation and output the energy and HOMO-LUMO gap, I don't need anything else.

/ Elias

Anonymous

 

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file #21965:  freeon_bug_report_files.tar.gz added by None (25KiB - application/x-gzip)

 

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    Follow 6 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Tue 09 Nov 2010 05:16:55 PM UTCnicolasbockStatusConfirmed=>Fixed
      Open/ClosedOpen=>Closed
    Tue 09 Nov 2010 04:56:42 PM UTCnicolasbockStatusNone=>Confirmed
      Assigned toNone=>nicolasbock
      Carbon-Copy-=>Added elias rudberg
    Tue 09 Nov 2010 12:05:12 PM UTCNoneAttached File-=>Added freeon_bug_report_files.tar.gz, #21965

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