[Pw_forum] GIPAW memory problem?

[Aleksander Jaworski]

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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