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<div class="moz-cite-prefix">Dear Emmanuel,<br>
Your make.sys file and mine are identical except that:<br>
<br>
a) I have swapped the lines defining F90FLAGS and FFLAGS so that
the former, which uses FFLAGS, comes afterwards (otherwise the
said use is useless...). I normally do so as I never understood
why the standard make.sys does it otherwise.<br>
b) I am using openmpi rather than intelmpi (I have #BSUB -a
openmpi in my script). This affects to the definition of
SCALAPACK_LIBS, which in my case contains -lmkl_blacs_openmpi_lp64
instead of -lmkl_blacs_intelmpi_lp64.<br>
c) My make.sys contains a line saying ELPA_LIBS_SWITCH = disabled.
It's not clear to me in this moment why it is so.<br>
<br>
Please note that, if you find your problem only when running
neb.x, I cannot guarantee that my compilation is free from the
same error since I do not use that program.<br>
Best,<br>
José Carlos<br>
<br>
El 09/03/2013 15:44, Emmanuel Clouet escribió:<br>
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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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<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 moz-do-not-send="true" class="moz-txt-link-freetext" href="http://emmanuel.clouet.free.fr">http://emmanuel.clouet.free.fr</a>
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<br>
<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid - Spain
Tel. +34-915854766</pre>
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