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<p style="margin-top:0;margin-bottom:0">Yundi, Gavin,</p>
<p style="margin-top:0;margin-bottom:0">Thank you, I will try it.</p>
<p style="margin-top:0;margin-bottom:0"><br>
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<p style="margin-top:0;margin-bottom:0">Pablo</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Enviado:</b> lunes, 16 de abril de 2018 09:32:11 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> Re: [Wien] WIEN2k 17.1 Intel 18</font>
<div> </div>
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<p>If you use a bash shell, try in .bashrc [ <a class="x_moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/775542">
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/775542</a> ]:</p>
<p><br>
</p>
<p>source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh intel64</p>
<p><br>
</p>
<p>If you use a csh shell, try in .cshrc:</p>
<p><br>
</p>
<p>source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.csh intel64</p>
<br>
The two scripts (ifortvars.sh and mklvarsem64t.sh) were needed for that very old ifort 11 version. The new ifort 18 versions, like 2018.0.128, should only need the one script (compilervars.sh).<br>
<p><br>
</p>
<p>Run siteconfig:<br>
</p>
<p><br>
</p>
<p>username@computername:~/Desktop$ cd $WIENROOT<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
</p>
...<br>
S Specify a System<br>
LI Linux (Intel ifort compiler (12.0 <font color="#000099">or later</font>)+mkl+intelmpi)) <-
<font color="#000099">Use this for Intel 2018.0.128</font><br>
....<br>
O Compiling Options (Compiler/Linker, Libraries)<br>
<br>
For the "Current settings", the recommended options should be a good starting point. So use them.<br>
<br>
Recommended options for system linuxifc are:<br>
Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<br>
Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread<br>
Preprocessor flags: '-DParallel'<br>
R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread<br>
<br>
For Intel 2018.0.128, if you get a -openmp error when you compile, you likely have to change that to -qopenmp [
<a class="x_moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-fortran-compiler-180-for-linux-release-notes-for-intel-parallel-studio-xe-2018#qopenmp">
https://software.intel.com/en-us/articles/intel-fortran-compiler-180-for-linux-release-notes-for-intel-parallel-studio-xe-2018#qopenmp</a> ] in R_LIBS of the current settings.<br>
<br>
Current settings:<br>
R R_LIBS (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread<br>
X LIBX options: -DLIBXC -I/home/username/libxc/include<br>
LIBXC-LIBS: -L/home/username/libxc/lib -lxcf03 -lxc<br>
<br>
Before running siteconfig and (re)compiling, it is assumed that libxc was already installed [
<a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html</a> ]. If libxc 3.0.0 is used then you should be good. If you use a newer libxc 4.x version, then you will need to apply the libxc.patch [
<a class="x_moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1">
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1</a> ] or the fixed libxc.F file [
<a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16924.html</a> ] first.
<br>
<br>
S Save and Quit <- Save the current compiler settings<br>
...<br>
R Compile/Recompile<br>
...<br>
A Compile all programs<br>
..<br>
Compile time errors (if any) were:<br>
<- If all goes well, there should be no error messages here.<br>
<br>
Check file compile.msg in the corresponding SRC_* directory for the<br>
compilation log and more info on any compilation problem.<br>
<br>
<div class="x_moz-cite-prefix">On 4/16/2018 5:17 PM, delamora wrote:<br>
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<p style="margin-top:0; margin-bottom:0">I am trying to install WIEN2k 17.1 and it requires recent intel compiler, I have the intel
<span>2018.0.128</span></p>
<p style="margin-top:0; margin-bottom:0">In the usersguide it says (page 221);</p>
<p style="margin-top:0; margin-bottom:0">----------------------<br>
</p>
<div>Add some thing like:<br>
source /opt/intel/11.0/074/bin/ifortvars.csh intel64<br>
source /opt/intel/11.0/074/mkl/tools/environment/mklvarsem64t.csh<br>
to your .cshrc file (or similar statements for .bashrc).</div>
-----------------------
<p style="margin-top:0; margin-bottom:0">I found, for the first;</p>
<p style="margin-top:0; margin-bottom:0"> <span>ifortvars.csh</span></p>
<p style="margin-top:0; margin-bottom:0">but for </p>
<p style="margin-top:0; margin-bottom:0"> <span>mklvarsem64t.csh</span></p>
<p style="margin-top:0; margin-bottom:0">I found </p>
<div> <span>mklvars.csh</span></div>
<div>instead.</div>
<div><br>
</div>
<div>In the "siteconfig", in the compiler options it shows, at the beginning;
<div> L Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -pthread<br>
<div>I search in mkl/lib and I do not see "em64t", what I see is;</div>
<div> ia32</div>
<div> intel64</div>
<div><br>
</div>
<div>So, what options should I use for the newer Intel package?</div>
<div><br>
</div>
<div>Saludos</div>
<div><br>
</div>
<div>Pablo<br>
</div>
</div>
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