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<p>Apparently, that FFTPACK error in your message below is an
intended feature for WIEN2k 21.1. It seems to be because FFTPACK
support was removed. Since on the WIEN2k updates page [1], there
is the following:<br>
</p>
<p><b>all codes SRC_*/*</b> have changed cmplx(a,b) to dcmplx(a,b),
conjg to dconjg and in general gfortran (version 10) compatibility
has been enforced. In addition, <font color="#ff0000"><b>we have
dropped </b></font><font color="#ff0000"><b>FFTPACK</b> <font
color="#000000">and FFTW2</font> <b>support and require now
FFTW3 also for the sequential code.</b></font><br>
</p>
<p>Thus, the solution should be to install and link with a FFTW3
library.</p>
<p>One option might be to link against the operating system FFTW3
library For example in Ubuntu the library is provided by the
operating system development packages [2]:</p>
libfftw3-dev (for serial)<br>
libfftw3-mpi-dev (for mpi parallel)
<p>However, these GNU compiled (e.g., gcc, gfrotran) library files
might not always play nicely with the Intel compilers (e.g., icc,
ifort).<br>
</p>
<p>Another option, better for the Intel compiler, would be to get
the FFTW3 package (fftw-3.3.10.tar.gz) [3] and install it [4,5].<br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21493.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21493.html</a><br>
[3] <a class="moz-txt-link-freetext" href="http://www.fftw.org/download.html">http://www.fftw.org/download.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07220.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07220.html</a><br>
[5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html</a><br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 2/7/2022 1:19 PM, Igor I Mazin
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:02ebd5ac-a060-db8c-3177-78ad21b65c2f@gmu.edu">
<pre class="moz-quote-pre" wrap="">my installations bombs with messages such as
--
make: Circular modules.o <- modules.o dependency dropped.
make: Circular fft_modules.o <- modules.o dependency dropped.
make: Circular fft_modules.o <- fft_modules.o dependency dropped.
ifort -c -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
-I/data/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include
-qopenmp 3ddens.F
3ddens.F(20): error #7002: Error in opening the compiled module file.
Check INCLUDE paths. [<b><font color="#ff0000">FFTPACK</font></b>]
use fftpack
--
or
--
fft_modules.F(165): error #5102: Cannot open include file 'fftw3.f03'
include 'fftw3.f03'
fft_modules.F(188): error #6404: This name does not have a type, and
must have an explicit type. [FFTW_FORWARD]
FFTW_FORWARD, FFTW_ESTIMATE)
--
etc
Any idea how can I fix it?
P.S.: ./check_minimal_software_requirements.sh has found all necessary
software
</pre>
</blockquote>
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