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I would recommend you use some other optimized library if you don't
want/cannot buy mkl. Atlas
<a class="moz-txt-link-rfc2396E" href="http://math-atlas.sourceforge.net/"><http://math-atlas.sourceforge.net/></a> are relatively
straightforward to compile these days, use the --netlib-lapack-tgz
option or whatever it is called now in order to get the full
optimized lapack intefaces.<br>
<br>
Link QE as:<br>
<br>
BLAS_LIBS =<br>
BLAS_LIBS_SWITCH = external<br>
...<br>
LAPACK_LIBS = -llapack -lf77blas -lcblas -latlas
-L/wherever/you/put/them<br>
LAPACK_LIBS_SWITCH = external<br>
<br>
<br>
cheers<br>
<br>
<br>
<div class="moz-cite-prefix">On 09/12/2014 04:30 PM, Mauro Sgroi
wrote:<br>
</div>
<blockquote
cite="mid:CAHW1DxKO48hqHUNfrWTqYBuogEEMRfZYn7uFG6ns8yfyxv8SZA@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Axel and Filippo,
<div>thanks a lot for the suggestion. I'm not able to use mkl
for many reasons: I work in a private research center, so I'm
not sure that I can use the non-commercial intel products (and
any case these days the intel server to download them is down,
are they changing their licensing philosophy?). I can try to
by MKL and the compilers, but it will be a long process.</div>
<div><br>
</div>
<div>I was able to compile using gfortran and the -shared flag
to compile <span
style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:13px">phiGEMM
(I modified the file GPU/install/make_</span><span
style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:13px">phiGEMM.inc).</span></div>
<div><span
style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:13px">Then
I was also able to linlk with openblas by manually modifying
the make.sys file.</span></div>
<div><font color="#500050" face="arial, sans-serif">I'm still
not sure if to use the internal FFT library or if to link
with a fftw3 library compiled by me.</font></div>
<div><font color="#500050" face="arial, sans-serif"><br>
</font></div>
<div><font color="#500050" face="arial, sans-serif">Testing the
code with 8 threads (I've 8 cores, is this correct?) I got
the following worrisome error:</font></div>
<div><font color="#500050" face="arial, sans-serif"><br>
</font></div>
<div><font color="#500050" face="arial, sans-serif">
<div> WARNING: integrated charge= 173.15368500, expected=
178.00000000</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine electrons (1):</div>
<div> charge is wrong</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> stopping ...</div>
<div>STOP 1</div>
<div><br>
</div>
<div><br>
</div>
<div>The same inupt runs smoothly with the standard version
of the code.</div>
<div><br>
</div>
<div>Thanks a lot in advance and best regards,</div>
<div>Mauro. </div>
</font></div>
<div><span
style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:13px"><br>
</span></div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2014-09-10 15:38 GMT+02:00 Axel
Kohlmeyer <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex"><span
class="">On Wed, Sep 10, 2014 at 9:37 AM, Axel Kohlmeyer
<<a moz-do-not-send="true"
href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a>>
wrote:<br>
> On Wed, Sep 10, 2014 at 9:35 AM, Filippo Spiga <<a
moz-do-not-send="true"
href="mailto:spiga.filippo@gmail.com">spiga.filippo@gmail.com</a>>
wrote:<br>
>> Dear Mauro,<br>
>><br>
>> On Sep 8, 2014, at 9:47 AM, Mauro Sgroi <<a
moz-do-not-send="true"
href="mailto:maurofrancesco.sgroi@gmail.com">maurofrancesco.sgroi@gmail.com</a>>
wrote:<br>
>>> I'm using now gcc 4.4 wih the internal
blas/lapack libraries, just to reduce the complexity of
the problem.<br>
>><br>
>> Bus still, Intel MKL will give you best
performance. It is worth the complexity, give it a try!<br>
>><br>
>><br>
>>> I modified GPU/install/make_phiGEMM.inc to
link with -lgfortran to solve some undefined reference
errors.<br>
>>> But now the compilation stops with an
undefined reference to `main'.<br>
>><br>
>> uhm I will look at this, I do not see any problem
on my local machine but I will double-check again.<br>
><br>
> that would happen, if gcc is used as linker instead
of gfortran (which<br>
> would also explain the need of adding -lgfortran)<br>
<br>
</span>or when you try to link a shared library without the
-shared flag.<br>
<div class="HOEnZb">
<div class="h5"><br>
><br>
> axel.<br>
><br>
><br>
>> F<br>
>><br>
>> --<br>
>> Mr. Filippo SPIGA, M.Sc.<br>
>> <a moz-do-not-send="true"
href="http://filippospiga.info" target="_blank">http://filippospiga.info</a>
~ skype: filippo.spiga<br>
>><br>
>> «Nobody will drive us out of Cantor's
paradise.» ~ David Hilbert<br>
>><br>
>> *****<br>
>> Disclaimer: "Please note this message and any
attachments are CONFIDENTIAL and may be privileged or
otherwise protected from disclosure. The contents are
not to be disclosed to anyone other than the addressee.
Unauthorized recipients are requested to preserve this
confidentiality and to advise the sender immediately of
any error in transmission."<br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
> --<br>
> Dr. Axel Kohlmeyer <a moz-do-not-send="true"
href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a>
<a moz-do-not-send="true" href="http://goo.gl/1wk0"
target="_blank">http://goo.gl/1wk0</a><br>
> College of Science & Technology, Temple
University, Philadelphia PA, USA<br>
> International Centre for Theoretical Physics,
Trieste. Italy.<br>
<br>
<br>
<br>
--<br>
Dr. Axel Kohlmeyer <a moz-do-not-send="true"
href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a>
<a moz-do-not-send="true" href="http://goo.gl/1wk0"
target="_blank">http://goo.gl/1wk0</a><br>
College of Science & Technology, Temple University,
Philadelphia PA, USA<br>
International Centre for Theoretical Physics, Trieste.
Italy.<br>
<br>
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<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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