<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" border="1" width="732">
<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">sharma.krishnaswaroop@gmail.<wbr>com</a>></div></div>