<html><head></head><body><div style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><div style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><div><div>Dear Gavin,</div><div><br></div><div>I have tried WIEN2k 18.2, but got may be similar issues in lapw0 and lapw2 parallel compilation. This time around the errors in both <span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;">SRC_lapw0/<span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;">compile.msg</span></span> and <span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;">SRC_lapw2/<span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;">compile.msg are:</span></span></span></span></span></span></div><div><span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><br></span></span></span></span></span></span></div><div><span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><span><span style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><span><div>ld: cannot find -lfftw3_mpi</div><div>ld: cannot find -lfftw3</div><div><br></div><div>Please how to resolve this problem.</div><div><br></div><div>Thanks for your time.</div><div><br></div><div>Regards</div></span></span></span></span></span></span></span></div><div class="ydp44a4200esignature"><p style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><b><font size="3" face="verdana, helvetica, sans-serif"><i>Lawal <br></i></font></b></p></div></div>
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On Thursday, August 23, 2018, 8:18:34 PM GMT+8, Gavin Abo <gsabo@crimson.ua.edu> wrote:
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<p>In WIEN2k 18.2, I have in siteconfig:</p>
<p> Libraries:<br clear="none">
<br clear="none">
F FFTW options: <font color="#006600">-DFFTW3</font>
<font color="#ff0000">-I/home/username/fftw3/include</font><br clear="none">
FFTW-LIBS: -L/home/username/fftw3/lib
-lfftw3<br clear="none">
FFTW-PLIBS: -lfftw3_mpi<br clear="none">
</p>
In my SRC_lapw0/compile.msg, I see:<br clear="none">
<br clear="none">
<font color="#006600">-DFFTW3</font> <font color="#ff0000">-I/home/username/fftw3/include</font><br clear="none">
<br clear="none">
In the /home/username/fftw3/include directory my system, I have the
file fftw3.f03.<br clear="none">
<br clear="none">
In your SRC_lapw0/compile.msg, I see:<br clear="none">
<br clear="none">
-I/BIGDATA1/app/intelcompiler/14.0.2/composer_xe_2013_sp1.2.144/mkl/include
<font color="#006600">-DFFTW3</font> <font color="#ff0000">-I/usr/lib64/include</font><br clear="none">
<br clear="none">
Maybe the /usr/lib64/include directory does not have file
fftw3.f03. For serial complication, it should be possible to use
the operating system fftw3 library installed with package manager.
However, I don't think it provided the fftw3 mpi library file
(libfftw_mpi.a) such that parallel compilation would not work with
it. The fftw3 library can be download [
<a rel="nofollow" shape="rect" class="yiv2097958947moz-txt-link-freetext" target="_blank" href="http://www.fftw.org/download.html">http://www.fftw.org/download.html</a> ] and installed [Refer to "Install
the library fftw3" at
<a rel="nofollow" shape="rect" class="yiv2097958947moz-txt-link-freetext" target="_blank" href="http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html">http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html</a>
].<br clear="none">
<br clear="none">
Also, I cannot remember for sure, but their may have been some
siteconfig issues with fftw when parallel compiling in 17.1. Those
problems should however be fixed in WIEN2k 18.2.<br clear="none">
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<div class="yiv2097958947yqt3886313543" id="yiv2097958947yqtfd74300"><div class="yiv2097958947moz-cite-prefix">On 8/23/2018 1:56 AM, Lawal Mohammed
wrote:<br clear="none">
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<div style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><span>
</span><div>Thank you very much.</div>
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<div>Errors in <span><span style="">SRC_lapw0/compile.msg and <span><span style="">SRC_lapw2/compile.msg </span></span>are
similar: </span></span></div>
<div>fft_modules.F(174): error #5102: Cannot open include
file 'fftw3.f03' include 'fftw3.f03'<br clear="none">
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<div>.</div>
<div>.</div>
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</span><div style="font-family:verdana, helvetica, sans-serif;font-size:16px;">I attached compile.msg file for
checking. </div>
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<div>It seems similar issue was reported in the list here.</div>
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<div>[<a rel="nofollow" shape="rect" class="yiv2097958947" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09751.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09751.html</a>]<br clear="none">
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<div>But, it is for wien2k13.1, should I use the same
suggestion for wien2k17.1?</div>
<div>And my case is <span><span style="color:rgb(0, 0, 0);font-family:verdana, helvetica, sans-serif;font-size:16px;">fftw3.f03 not <span><span style="color:rgb(0, 0, 0);font-family:verdana, helvetica, sans-serif;font-size:16px;">fftw3-mpi.f03 </span></span></span></span></div>
<div><br clear="none">
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<div>Thanks for your time once again.<br clear="none">
<span><span style="color:rgb(0, 0, 0);font-family:verdana, helvetica, sans-serif;font-size:16px;"><span>
</span></span></span><pre style="font-family:courier,;"><b style="font-family:verdana, helvetica, sans-serif;font-size:16px;color:rgb(0, 0, 0);"><font size="3" face="verdana, helvetica, sans-serif"><i>
</i></font></b></pre>
<pre style="font-family:courier,;"><span style="font-family:verdana, helvetica, sans-serif;font-size:16px;color:rgb(0, 0, 0);"><font style="" size="3" face="verdana, helvetica, sans-serif"><i style="">Kind regards</i></font></span></pre>
<pre style="font-family:courier,;"><b style="font-family:verdana, helvetica, sans-serif;font-size:16px;color:rgb(0, 0, 0);"><font size="3" face="verdana, helvetica, sans-serif"><i>
</i></font></b></pre>
<pre style="font-family:courier,;"><b style="font-family:verdana, helvetica, sans-serif;font-size:16px;color:rgb(0, 0, 0);"><font size="3" face="verdana, helvetica, sans-serif"><i>Lawal </i></font></b>
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