[Pw_forum] GIPAW memory problem?

[Davide Ceresoli]

Dear Aleksander,
     I've updated 'configure'. Do 'svn update' in qe-gipaw directory.
I've tested with intel xe2011, intel xe2013 and gfortran-4.8 and
both openmpi-1.6.x and mpich-3.x.

Let us know!

Best,
     Davide



On 05/13/2014 08:41 PM, Aleksander Jaworski wrote:
> Thank you very much Davide for your reply and suggestions.
>
> I'm using gfortran and mpif90 compilers.
>
> I have tried to run gipaw.x with '-ndiag 1' but is not changing anything.
>
> I have compiled SVN version of QE and then using
>
> 'svn checkout svn://cvs.qe-forge.org/scmrepos/svn/qe-gipaw/trunk qe-gipaw'
>
> downloaded SVN version of gipaw. But when I'm trying to compile it error
> occurs:
>
>
> checking quantum-Espresso version... 5.1rc2
> configure: error: Cannot compile against this version of quantum-Espresso
>
> how could I go around that?
>
> To be honest, I'm not fully aware of the I/O bound, and I don't know how
> to identify it as a bottleneck.
>
> Thanks for checking my inputs. Fact that they are running on your machine
> means something fishy with my installation.
>
> best,
> Aleksander
>
>
>
> On Tue, 13 May 2014 14:01:43 +0200, Davide Ceresoli
> <davide.ceresoli at istm.cnr.it> wrote:
>> Dear Aleksander,
>>       the gipaw behavior you reported is clearly odd. The initialization
>> phase should last few seconds and do not consume much memory.
>>
>> I've just tested your input files and they work on my machine.
>> In your case, GIPAW appears to be stuck while reading the charge
>> density or in check_para_diag routine. Could you have an I/O problem?
>> Which compiler/MPI are you using?
>>
>> Could you try gipaw with '-ndiag 1'? or, could you try the SVN
>> version (both QE and GIPAW)?
>>
>> Let me know if nothing can work.
>>
>> Best,
>>       Davide
>>
>>
>>
>>
>> On 05/12/2014 05:18 PM, Aleksander Jaworski wrote:
>>> Dear QE users and developers,
>>>
>>>
>>> I'm experiencing issues with running gipaw.x on the glass structures
>>> which
>>> have been created from the classical MD simulations trajectories.
>>> On the glass pw.x is running smoothly and converging properly. Gipaw.x
> is
>>> starting, but showing very strange behavior in terms of memory handling
>>> and
>>> never terminating the job.
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>

-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at istm.cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
   Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+