<div dir="ltr">I have installed fftw in the directory, where I have installed the WIEN2k. after ./siteconfig_lapw I have made the compiler and all options as mentioned in the recomended one but when I have tried the compile I got error and warnings. In the compile.msg file it was written that " <b>rm -f *.o<br>clean<br>ifort -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/include -c fminenefitCOA.f <br>make: ifort: Command not found<br>Makefile:46: recipe for target 'fminenefitCOA.o' failed<br></b><div><b>make: *** [fminenefitCOA.o] Error 127</b>" <br></div><div><br></div><div>please help me. <br></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, Aug 25, 2018 at 7:15 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>Where did you install the fftw3 libraries?</p>
<p>Since mpi calculations need a cluster, sometimes the fftw3
libraries (and other WIEN2k dependencies) were already installed
by the cluster admin (helpdesk) or a request was sent for fftw3
libraries to the helpdesk for the cluster and the IT department
installed it. Then, the location to the fftw3 library files that
was provided by the helpdesk was used.</p>
<p>If you happen to need to install fftw3 yourself, the [1] uses the
--prefix in the ./configure command to tell it to install in
/opt/fftw3. Others prefer to use a different install location
such as in [2].<br>
</p>
<p>I, however, use</p>
<p>--prefix=/home/<font color="#ff6600">username</font>/fftw3/<br>
</p>
<p>so that it matches my fftw3 siteconfig settings seen in my
previous post below (where <font color="#ff6600">username</font>
I usually have to replace with the user name used to login to the
cluster).</p>
<p>Though, alternatively, you can change the siteconfig fftw3
settings to match the --prefix location that you used.</p>
<p>Also, check the location where the fftw3 library files are
installed. Do the fftw3 library files (libfftw3.a and
libfftw3_mpi.a corresponding to -lfftw3 and -lfftw3_mpi,
respectively) exist and have non-zero file sizes? If not, fftw3
might not have compiled without errors.</p>
<p>For example, <font color="#009900">libfftw3.a </font>exists
with a file size of <font color="#000099">1619484</font> and <font color="#009900">libfftw3_mpi.a</font> has a file size of <font color="#000099">157960 </font>on one of my computers (note:
those file sizes may be different on your cluster):</p>
<p>username@computername:~/Desktop$ ls -l /home/username/fftw3/lib<br>
total 1752<br>
-rw-r--r-- 1 username username <font color="#000099">1619484</font>
Aug 25 06:58 <font color="#009900">libfftw3.a</font><br>
-rwxr-xr-x 1 username username 893 Aug 25 06:58 <a href="http://libfftw3.la" target="_blank">libfftw3.la</a><br>
-rw-r--r-- 1 username username <font color="#000099">157960</font>
Aug 25 06:58 <font color="#009900">libfftw3_mpi.a</font><br>
-rwxr-xr-x 1 username username 939 Aug 25 06:58
<a href="http://libfftw3_mpi.la" target="_blank">libfftw3_mpi.la</a><br>
drwxrwxr-x 2 username username 4096 Aug 25 06:58 pkgconfig<br>
</p>
<p>[1]
<a class="m_-1912103753588614135moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html" target="_blank">http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html</a></p>
<p>[2]
<a class="m_-1912103753588614135moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03405.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03405.html</a><br>
</p>
<div class="m_-1912103753588614135moz-cite-prefix">On 8/25/2018 1:34 AM, Lawal Mohammed
wrote:<br>
</div>
<blockquote type="cite">
<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>compile.msg
are:</span></span></span></span></span></span></div>
<div><span><span><span><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span><span><br>
</span></span></span></span></span></span></div>
<div><span><span><span><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span><span><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="m_-1912103753588614135ydp44a4200esignature">
<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>
<div><br>
</div>
<div><br>
</div>
</div>
<div id="m_-1912103753588614135yahoo_quoted_5839106252" class="m_-1912103753588614135yahoo_quoted">
<div style="font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:13px;color:#26282a">
<div> On Thursday, August 23, 2018, 8:18:34 PM GMT+8, Gavin
Abo <a class="m_-1912103753588614135moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu" target="_blank"><gsabo@crimson.ua.edu></a> wrote: </div>
<div><br>
</div>
<div><br>
</div>
<div>
<div id="m_-1912103753588614135yiv2097958947">
<div>
<p><font color="#000000">In WIEN2k 18.2, I have in
siteconfig:</font></p>
<font color="#000000"> </font>
<p><font color="#000000"> Libraries:<br clear="none">
<br clear="none">
F FFTW options: -DFFTW3 -I<font color="#ff0000">/home/username/fftw3/</font>include<br clear="none">
FFTW-LIBS: -L<font color="#ff0000">/home/username/fftw3/</font>lib
-lfftw3<br clear="none">
FFTW-PLIBS: -lfftw3_mpi<br clear="none">
</font> </p>
<font color="#000000"> In my SRC_lapw0/compile.msg, I
see:<br clear="none">
<br clear="none">
-DFFTW3 -I/home/username/fftw3/include<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
-DFFTW3 -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="m_-1912103753588614135yiv2097958947moz-txt-link-freetext" href="http://www.fftw.org/download.html" target="_blank">http://www.fftw.org/download.html</a>
] and installed [Refer to "Install the library fftw3"
at
<a rel="nofollow" shape="rect" class="m_-1912103753588614135yiv2097958947moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html" target="_blank">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">
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
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