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<div class="moz-cite-prefix">Sounds like the compilation is fine,
but your system environment doesn't know the location of your
fftw3 installation.<br>
<br>
Search the mailing list [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html</a>
], you should find things there that can help.<br>
<br>
As I mentioned before, I don't recommend installing as root unless
you know what your doing [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10594.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10594.html</a>
].<br>
<br>
Usually, that involves setting an environmental variable in
.bashrc, setting a location in a conf file, or build statically [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11752.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11752.html</a>
,
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08016.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08016.html</a>
].<br>
<br>
Somethings, it needs set in the mpirun command [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10003.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10003.html</a>
] or job script [ For example, -V may be needed to pass the
environment variables for a job:
<a class="moz-txt-link-freetext" href="https://crc.ibest.uidaho.edu/help/Tutorials/Submitting_a_job_using_qsub.html">https://crc.ibest.uidaho.edu/help/Tutorials/Submitting_a_job_using_qsub.html</a>
].<br>
<br>
I haven't used Rocks. So I'm not familiar with how to set it for
your system. I suggest you check your Rocks documentation, or
search or ask on the Rocks mailing list, because it looks like you
might need to set /usr/local/fftw-3.3.6-pl2/mpi/.libs/ in a script
in your /etc/profile.d/ [
<a class="moz-txt-link-freetext" href="https://lists.sdsc.edu/pipermail/npaci-rocks-discussion/2015-January/066630.html">https://lists.sdsc.edu/pipermail/npaci-rocks-discussion/2015-January/066630.html</a>
,
<a class="moz-txt-link-freetext" href="https://lists.sdsc.edu/pipermail/npaci-rocks-discussion/2006-December/022795.html">https://lists.sdsc.edu/pipermail/npaci-rocks-discussion/2006-December/022795.html</a>
].<br>
<br>
On 4/24/2017 1:37 AM, Krisna Swaroop Sharma wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJhfEvEiC8nkwVz8mEAQrdMis_9NJrr9yYg8P9GKHYCxWzoCkg@mail.gmail.com">
<div dir="ltr">Dear Prof. Blaha
<div>This is to bring to your notice that we are trying to set
up a cluster with five i5 desktops ( one server and 4 nodes)
on ROCKS, so that meaningful computations for bigger cells/
molecules could be taken up on WIEN2K. All these systems are
qudra-core machines. Hard disk on server of 1TB and on nodes
500GB. The RAM on server and nodes is 4GB each. We were able
to successfully install ROCKS software and it is working fine.
<br>
We have also installed <b>WIEN2K_16.1</b> on the system as
per guidelines given in the User Guide and giving appropriate
options during compilation. WIEN2K was successfully compiled
with no compilation error, but when we checked it for TiC on
server, then during initialization it stops at 'd-start',
giving the message shared library 'fftw3' could not open. <br>
<p class="MsoNormal"><br>
</p>
<p class="MsoNormal">Commandline: x_dstart</p>
<p class="MsoNormal"><br>
</p>
<p class="MsoNormal">Program input is:””</p>
<p class="MsoNormal"><br>
</p>
<p class="MsoNormal"><b>/root/Desktop/WIEN2k16/dstart: error
while loading shared
libraries: libfftw3.so.3: cannot open shared object file:
No such file or
directory <br>
</b></p>
<p class="MsoNormal"><b><br>
</b></p>
<b>
</b>
<p class="MsoNormal"><b>0.000u<span> </span>0.000s<span> </span>0:00.00
0.0%<span> </span>
0+0k<span> </span>0+0io<span> </span>0pf+0w</b></p>
<p class="MsoNormal"><b><br>
</b></p>
<b>
</b>
<p class="MsoNormal"><b>error <span> </span>:command<span> </span>/root/Desktop/WIEN2k16/dstart
dstart.def
failed</b></p>
<br>
<br>
We understand that some mistake might have been committed
during compilation, but we are not able to find it out , in
spite of several attempts by using different options. <br>
We are using icc, ifort, and f90 provided by the respective
manufacturers only a few days back.<br>
<p class="MsoNormal"><font size="2"><b><span
style="line-height:115%">COMPLIER:-</span></b></font><strong><span
style="font-size:11pt;line-height:115%;font-family:"calibri","sans-serif"">Intel®
Parallel Studio XE Cluster Edition for
Linux 2017 <br>
</span></strong></p>
<p class="MsoNormal"><strong><span
style="font-size:11pt;line-height:115%;font-family:"calibri","sans-serif""><br>
</span></strong></p>
<p class="MsoNormal"><strong><span
style="font-size:11pt;line-height:115%;font-family:"calibri","sans-serif"">mpi
verson : mpiifort</span></strong><br>
</p>
<br>
The compiler options and, parallel configuration are as
follows :<br>
<br>
<table class="gmail-MsoTableGrid"
style="width:549pt;border-collapse:collapse;border-width:medium;border-style:none;border-color:currentcolor"
cellspacing="0" cellpadding="0" width="732" border="1">
<tbody>
<tr>
<td colspan="3"
style="width:549pt;border-width:1pt;border-style:solid;border-color:black;padding:0cm
5.4pt" valign="top" width="732">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">Current
Settings</p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">O</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">Complier
options</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">-01
–FR –mp1 –w –prec_div –pc80 –pad –ip –DINTEL_VML
–traceback –assume buffered_io –I$(MKLROOT)/include</p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">F</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">FFTW
options</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">-DFFTW3
–I/usr/local/fftw-3.3.6-pl2/mpi.libs//include</p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">X</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">LIBX
options</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"> </p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">E</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">ELPA
options</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"> </p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">L</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">Linker
Flags</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">$(FOPT)
–L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread</p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">P</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">Preprocessor
flags</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">‘-DParallel’</p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">R</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">R_LIB<span>
</span>(LAPACK+BLAS)</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">-lmkl_lapack95_lp64
–lmkl_intel_lp64 –lmkl_intel_thread –lmkl_core
–openmp -lpthread</p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">FL</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">FFTW
LIBS</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">-lfftw3_mpi
–lfftw3 –L/usr/local/fftw-3.3.6-pl2/mpi/.libs/</p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">XL</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">LIBX
LIBS</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"> </p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">EL</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">ELPA
LIBS</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"> </p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">S</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">Save
and Quit</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"> </p>
</td>
</tr>
<tr>
<td style="width:22.5pt;border-width:medium 1pt
1pt;border-style:none solid
solid;border-color:currentcolor black
black;padding:0cm 5.4pt" valign="top" width="30">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">Q</p>
</td>
<td style="width:126pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="168">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal">Quit
and abandon changes</p>
</td>
<td style="width:400.5pt;border-width:medium 1pt 1pt
medium;border-style:none solid solid
none;border-color:currentcolor black black
currentcolor;padding:0cm 5.4pt" valign="top"
width="534">
<p class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal"> </p>
</td>
</tr>
</tbody>
</table>
<br>
After WIEN2K works well, we shall try submission of jobs
through script. I will be grateful if some useful tips are
given to solve the problem, so that WIEN2K could be
successfully installed in parallel version.</div>
<div>Thanking you and with warm regards.</div>
<div>Dr. K. S. Sharma</div>
<div>Professor of Physics</div>
<div>The IIS University, Jaipur (India)</div>
<div><<a href="mailto:sharma.krishnaswaroop@gmail.com"
target="_blank" moz-do-not-send="true">sharma.krishnaswaroop@gmail.<wbr>com</a>></div>
</div>
</blockquote>
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