[Wien] Fermi error again

[Nandan Tandon]

I will try this out as soon as possible. the optimization level i am using
is -O3. Will let you know about the result.

thanks again.
Nandan.

> So it works for small systems...
>
> then I still think you have to check for compiler errors on the SGI. Try
> to set the optimization level to zero (-O0) when you compile, and check
> if it still behaves like you mentioned below. I suspect that an
> optimization limits the size of certain arrays that will be fatal for
> "larger" systems. I have seen this on an Opteron, where everything works
> fine for the test case, but as soon as one starts a more complicated
> case, it doesn't work...
>
> If the zero optimization also doesn't work, try to use blas_lapw instead
> of SGI's BLAS.
>
> Best regards,
> Torsten Andersen.
>
> Nandan Tandon wrote:
>>
>> Thanks for your reply.
>> Yes, i get same results for other 32 atom systems and smaller systems
>> which i have been working on, and as i mentioned the version is also the
>> same.
>>
>> Regards,
>>
>> Nandan.
>>
>> On Tue, 14 Feb 2006, Torsten Andersen wrote:
>>
>>> Dear Nandan,
>>>
>>> I would suspect a compiler error on the SGI. Does it work for other
>>> cases?
>>>
>>> If so, do you get the same results for any case on both machines?
>>>
>>> Best regards,
>>> Torsten Andersen.
>>>
>>> Nandan Tandon wrote:
>>>
>>>>
>>>> I had sent the following querry sometime back without getting any
>>>> response. now, i have even tried different option in the in2c file
>>>> such as GAUSS and TEMP but i still get only 2 energy eigen values as
>>>> mentioned below and the program stops with "error in lapw2" (on the
>>>> SGI machine).
>>>> Please give me some suggestions.
>>>>
>>>> Regards,
>>>>
>>>> Nandan.
>>>>
>>>>
>>>>
>>>> I am performing a 72 atom system calculation on two machines:
>>>> 1. SGI Altix (itanium 2) with shared memory (32Gb).
>>>>    NUME=5000 and NMATMAX=10000
>>>> 2. PIV 1GB RAM, 2.0GHz
>>>>    NUME=2000 and NMATMAX=10000
>>>>
>>>> I am trying to get the self consistancy over single k-point, with
>>>> TETRA option in case.in2c file. The first 3 lines of the case.in2c on
>>>> both the above machines are:
>>>>
>>>> TOT             (TOT,FOR,QTL,EFG,FERMI)
>>>>       -9.0     650.0 0.50 0.05                EMIN, NE, ESEPERMIN,
>>>> ESEPER0
>>>> TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
>>>>
>>>> The total number of eigen values evaluated are:
>>>> Machine 1---> 2                   Machine 2--->678
>>>>
>>>>
>>>> On the machine 1 the SCF cycle ends with error in lapw2c
>>>>
>>>> 'FERMI' - EFERMI OUT OF ENERGY RANGE
>>>>
>>>> The energy range in the case.in1c file is identical too.
>>>> My question is, why does the same 72 atom system give 2 different
>>>> results on different machines? Is there some other parameter which
>>>> has to be changed on the machine 1 for successful SCF completion?
>>>>
>>>> I am using the same version of WIEN2K on both the machines (VERSION
>>>> WIEN2k_04.10 (Release 8/10/2004), which i am in the process of
>>>> updating to the latest version).
>>>>
>>>>
>>>
>>>
>>
>
> --
> Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
> AG Hübner, Department of Physics, Kaiserslautern University
> http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
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