bugFreeON - Bugs: bug #31587, FreeON problem: LowdinO fails,...

 
 

bug #31587: FreeON problem: LowdinO fails, "Unknown error"

Submitted by:  None
Submitted on:  Mon 08 Nov 2010 04:59:30 PM UTC  
 
Category: FreeONSeverity: 3 - Normal
Priority: 5 - NormalItem Group: None
Status: Wont FixPrivacy: Public
Assigned to: Nicolas Bock <nicolasbock>Open/Closed: Closed
Operating System: GNU/Linux

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Mon 08 Nov 2010 06:17:15 PM UTC, comment #2:

The problem you are seeing is the following: We use some heuristic to determine the maximum size of our BCSR data structures. In your case, this heuristic fails and underestimates the size needed and LowdinO segfaults. You have to manually override the max size estimates. I have attached a patch against your input file that does this.

(file #21962)

Nicolas Bock <nicolasbock>
Project AdministratorIn charge of this item.
Mon 08 Nov 2010 05:52:04 PM UTC, comment #1:

Elias,

to debug FreeON, here is what we usually do: When you ran FreeON on your input, you get this in the output:

In order to get more information you can run just LowdinO by copying the stuff between "<" and ">" and run that from the command line, i.e.:

That gives me a segmentation fault. Now you could attach a debugger to LowdinO or recompile just LowdinO with debugging flags and less optimization to track down what is going on.

Nicolas Bock <nicolasbock>
Project AdministratorIn charge of this item.
Mon 08 Nov 2010 04:59:30 PM UTC, original submission:

Hello!

I tried running HF/3-21G calculations with FreeON on a few test systems to check the scaling, but the program stops at the "LowdinO" stage. I tried this on two different computers, with the same result.
Here is attached a tar.gz file with my input and output files.

Have you any idea what I could do to make the program survive the LowdinO stage? Is there any way to get more information about the error? (now as far as I can see it only says "Unknown error")

/ Elias

--------------------------------
Elias Rudberg
Uppsala University
Department of Information Technology
Division of Scientific Computing
and UPPMAX application expert, algorithm and code development.
E-mail: -unavailable-
Phone: +46-18-471 10 31
Mobile phone: +46-70 499 04 36
--------------------------------

Anonymous

 

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Attach File(s):
   
   
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Attached Files
file #21962:  freeonjob.inp.patch added by nicolasbock (272B - text/x-patch)
file #21961:  freeon_files.tar.gz added by None (113KiB - 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 (Posted a comment)
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    Follow 6 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Mon 08 Nov 2010 06:17:15 PM UTCnicolasbockAttached File-=>Added freeonjob.inp.patch, #21962
      StatusConfirmed=>Wont Fix
      Open/ClosedOpen=>Closed
    Mon 08 Nov 2010 05:52:04 PM UTCnicolasbockStatusNone=>Confirmed
      Assigned toNone=>nicolasbock
    Mon 08 Nov 2010 04:59:30 PM UTCNoneAttached File-=>Added freeon_files.tar.gz, #21961

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