bugFreeON - Bugs: bug #31612, LowdinO failure: DSYEVD flaked in...

 
 

bug #31612: LowdinO failure: DSYEVD flaked in RHEqs. INFO=53941543.

Submitted by:  None
Submitted on:  Wed 10 Nov 2010 12:34:51 PM UTC  
 
Category: FreeONSeverity: 3 - Normal
Priority: 5 - NormalItem Group: None
Status: ConfirmedPrivacy: Public
Assigned to: Nicolas Bock <nicolasbock>Open/Closed: Open
Operating System: GNU/Linux

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Wed 10 Nov 2010 12:34:51 PM UTC, original submission:

Hello!

Another problem with a FreeON calculation; it stops at the LowdinO stage, with the error message "DSYEVD flaked in RHEqs. INFO=53941543":

========================================================
[elias@eliashpi5 test02]$ tail freeonjob_20419.out
ParseMISC :: cleaning out scratch
ParseCoordinates :: parsing between <BeginGeometry> and <EndGeometry>
LoadPeriodic :: mass = 0.66946285D-23 kg = 0.40316000D+04 u
FreeON : MassageCoordinates :: Input coordinates read in Angstroms
SpaceTimeSetUp :: creating 1 clumps
FreeON :: using MaxAngle = 5.0000000000000000 degrees
FreeON :: using MaxStre = 0.2999999999999999 Angstrom
SCF :: doing SCF
DSYEVD flaked in RHEqs. INFO=53941543
Unknown error: </home/elias/FreeON/inst/bin/LowdinO freeonjob_20419 OneElectronMatrices 0 1 1 0 1 1 /tmp/FreeON-scratch-freeonjob_20419-Fj6b9Q/>
[elias@eliashpi5 test02]$
[elias@eliashpi5 test02]$ time /home/elias/FreeON/inst/bin/LowdinO freeonjob_20419 OneElectronMatrices 0 1 1 0 1 1 /tmp/FreeON-scratch-freeonjob_20419-Fj6b9Q/
DSYEVD flaked in RHEqs. INFO=53941543
GOING DOWN GOING DOWN GOING DOWN GOING DOWN GOING DOWN
<<DSYEVD flaked in RHEqs. INFO=53941543>>
GOING DOWN GOING DOWN GOING DOWN GOING DOWN GOING DOWN
Aborted (core dumped)

real 10m3.886s
user 8m3.608s
sys 0m7.103s
[elias@eliashpi5 test02]$
========================================================

The input and output files are attached.

I tried this calculation on two different computers and the same error appeared for both. It takes about 10 minutes to run.

/ Elias

Anonymous

 

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Attached Files
file #21973:  freeon_report.tar.gz added by None (220KiB - application/x-gzip)

 

Depends on the following items: None found

Items that depend on this one: None found

 

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  • -unavailable- added by nicolasbock (Updated the item)
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    Follow 3 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Thu 02 Dec 2010 07:39:15 PM UTCnicolasbockStatusNone=>Confirmed
    Thu 02 Dec 2010 07:38:49 PM UTCnicolasbockAssigned toNone=>nicolasbock
    Wed 10 Nov 2010 12:34:51 PM UTCNoneAttached File-=>Added freeon_report.tar.gz, #21973

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