[Wien] strange time using -it switch

[Peter Blaha]

I can hardly help without more info. Anyway, without a local SCRATCh dir
even without $para it should be ok.

(execute vec2old_lapw -p on the commandline in this subdir.
What do you get ? Eventually change the first line of the script to -fx.)


Yes, of course the iterative diagonalization needs some extra memory (basically
two times the vector files + some auxilliary arrays. So when full diag. just fits
into the memory it is possible that -it will crash.
For such large cases I'd use the mpi-parallel version anyway!

> The same thing happens on our IBM Linux cluster, 2 CPUs in one node. -it
> switch only works with the line without "$para". It is not a shared
> memory machine, and I use "ssh" for parallelization. Moreover, on this
> machine, the "-it" switch meets another problem: The first full
> diagonalization iteration is fine, and memory is enough for the
> calculation, but when it switches to "-it" in the second iteration, and
> copy case.vector into case.vector_old correctly, it says "insufficiently
> virtual memory".
> 
>  LAPW0 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> LAPW2 - FERMI; weighs written
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  SUMPARA END
>  SUMPARA END
>  CORE  END
>  MIXER END
>  LAPW0 END
> forrtl: severe (41): insufficient virtual memory
> Image              PC        Routine            Line        Source
> lapw1              08548873  Unknown               Unknown  Unknown
> lapw1              08547E93  Unknown               Unknown  Unknown
> lapw1              0850C80E  Unknown               Unknown  Unknown
> lapw1              084DBFB8  Unknown               Unknown  Unknown
> lapw1              084F8832  Unknown               Unknown  Unknown
> lapw1              08098779  Unknown               Unknown  Unknown
> lapw1              08091A14  Unknown               Unknown  Unknown
> lapw1              08055F8C  Unknown               Unknown  Unknown
> lapw1              0807832E  Unknown               Unknown  Unknown
> lapw1              0804EA59  Unknown               Unknown  Unknown
> libc.so.6          400BE210  Unknown               Unknown  Unknown
> lapw1              0804E981  Unknown               Unknown  Unknown
> forrtl: severe (41): insufficient virtual memory
> Image              PC        Routine            Line        Source
> lapw1              08548873  Unknown               Unknown  Unknown
> lapw1              08547E93  Unknown               Unknown  Unknown
> lapw1              0850C80E  Unknown               Unknown  Unknown
> lapw1              084DBFB8  Unknown               Unknown  Unknown
> lapw1              084F8832  Unknown               Unknown  Unknown
> lapw1              08098779  Unknown               Unknown  Unknown
> lapw1              08091A14  Unknown               Unknown  Unknown
> lapw1              08055F8C  Unknown               Unknown  Unknown
> lapw1              0807832E  Unknown               Unknown  Unknown
> lapw1              0804EA59  Unknown               Unknown  Unknown
> libc.so.6          400BE210  Unknown               Unknown  Unknown
> lapw1              0804E981  Unknown               Unknown  Unknown
> forrtl: severe (41): insufficient virtual memory
> .....
> 
> Then I do a test, turning off the "-it" switch, and the job just run
> smoothly.
> 
> 
> Thank you very much
> Zhang
> 
> Peter Blaha wrote:
>> Are you using $SCRATCH ?
>>
>> Is this a shared memory machine, do you use ssh or rsh for parallelization ?
>>
>> execute vec2old_lapw $para on the commandline, eventually add the -x switch
>> in the first line of the script.
>>   
> 
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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