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<div class="moz-cite-prefix">Dear Jose,<br>
<br>
I have concluded that there was a memory leak problem because my
jobs are swapping. Tanks to the help of MareNostrum support, we
have seen that the swapping does not occur at the beginning of the
calculation but after some time. In a NEB calculation for
instance, the first NEB iteration runs perfectly well, but there
is a strong increase of memory when the program starts the second
NEB iteration. I think this is a problem with my compilation,
because the same kind of calculation run perfectly well on other
HPC platforms. <br>
I attached to this Email a copy of a typical make.sys file I used.
This corresponds to the 5.0 version of QE compiled with Intel
compiler (v13.0.1) using MKL (13.0.1), FFTW3 (3.3) and intel MPI
(4.1.0.024) libraries. I also tried with QE 5.0.3 version, with
internal FFT instead of external FFTW3 library, as well as with
open MPI (1.5.4) instead of Intel MPI, without any success. <br>
Is it possible that you send me your make.sys file so I can test
it and see if it solves my problem. <br>
Best regards,<br>
<br>
Emmanuel Clouet<br>
<br>
On 08/03/2013 23:31, Jose C. Conesa wrote:<br>
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<blockquote cite="mid:513A66D7.8060706@icp.csic.es" type="cite">
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<div class="moz-cite-prefix">Hi Emmanuel,<br>
I did compile it. I use only pw.x, so I can tell nothing about
the behaviour of neb.x, although it was generated. I am also not
sure if I would be able to spot a memory leak problem. How did
you observe it?<br>
Regards,<br>
José Carlos Conesa<br>
<br>
El 08/03/2013 21:30, Emmanuel Clouet escribió:<br>
</div>
<blockquote cite="mid:513A4A76.3010506@cea.fr" type="cite">Dear
all, <br>
<br>
Does anybody manage to compile QE (the pw and neb parts) on
MareNostrum III (Barcelona Supercomputing Center)? I am
encountering some memory leak problems with my compiled version
and I am looking for somebody who is using QE on this platform
and can help me with the compilation. <br>
Best regards, <br>
<br>
Emmanuel </blockquote>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Emmanuel CLOUET
SRMP - Bat. 520
CEA - Saclay
91191 Gif sur Yvette cedex
tel. +33 (0)1 69 08 66 63
<a class="moz-txt-link-freetext" href="http://emmanuel.clouet.free.fr">http://emmanuel.clouet.free.fr</a>
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