<div dir="ltr"><div>I have used LG while configuring the system <br></div><div><br><div>Could you please tell me what would be the compiler and linker settings for my system. I have used the following<br></div><div><br></div><div><br></div><div>Recommended options for system linuxgfortran are:<br> Compiler options: -ffree-form -O2 -ffree-line-length-none<br> Linker Flags: $(FOPT) -L../SRC_lib<br> Preprocessor flags: '-DParallel'<br> R_LIB (LAPACK+BLAS): /opt/libopenblas /opt/liblapack -lpthread<br><br> Current settings:<br> O Compiler options: -ffree-form -O2 -ffree-line-length-none -fdefault-integer-8 -m64 -I${MKLROOT}/include <br><br> L Linker Flags: $(FOPT)</div><div><br></div><div> P Preprocessor flags '-DParallel'</div><div><br></div><div> R R_LIBS (LAPACK+BLAS): -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_ilp64.a ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lgomp -lpthread -lm -ldl<br> <br></div><div>X LIBX options: -DLIBXC -I/opt/etsf/include<br> LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc</div></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, Sep 1, 2018 at 2:36 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>The libmkl_gf_ilp64.a looks wrong [
<a class="m_-9098456832863535188moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10586.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10586.html</a>
].<br>
</p>
Since you are using gfortran instead of ifort, did you select "LG"
and "Your compiler: gfortran" during the install?<br>
<br>
If not, you may want to start the install over from the beginning by
doing [
<a class="m_-9098456832863535188moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17823.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17823.html</a>
]:<br>
<br>
rm WIEN2k_INSTALLDATE<br>
<br>
Then, perform the gfortran serial calculation install [
<a class="m_-9098456832863535188moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html</a>
].<br>
- libxc-4.0.4.tar.gz can be replaced by the new libxc-4.2.3.tar.gz [
<a class="m_-9098456832863535188moz-txt-link-freetext" href="http://www.tddft.org/programs/libxc/download/" target="_blank">http://www.tddft.org/programs/libxc/download/</a> ]<br>
- Instead of the 17.1 patches, the 18.2 patches can be used [
<a class="m_-9098456832863535188moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2" target="_blank">https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2</a> ]<br>
<br>
Add LD_LIBRARY_PATH to libopenblasp.so.0 for your Linux environment
[
<a class="m_-9098456832863535188moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17212.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17212.html</a>
]<br>
<br>
<div class="m_-9098456832863535188moz-cite-prefix">On 9/1/2018 5:57 AM, Indranil mal
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Could you please tell me what would be the compiler and
linker settings for my system. I have used <br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Recommended options for system linuxgfortran are:<br>
Compiler options: -ffree-form -O2
-ffree-line-length-none<br>
Linker Flags: $(FOPT) -L../SRC_lib<br>
Preprocessor flags: '-DParallel'<br>
R_LIB (LAPACK+BLAS): /opt/libopenblas /opt/liblapack
-lpthread<br>
<br>
Current settings:<br>
O Compiler options: -ffree-form -O2
-ffree-line-length-none -fdefault-integer-8 -m64
-I${MKLROOT}/include <br>
<br>
L Linker Flags: $(FOPT)</div>
<div><br>
</div>
<div> P Preprocessor flags '-DParallel'</div>
<div><br>
</div>
<div> R R_LIBS (LAPACK+BLAS): -Wl,--start-group
${MKLROOT}/lib/intel64/libmkl_gf_ilp64.a
${MKLROOT}/lib/intel64/libmkl_gnu_thread.a
${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lgomp
-lpthread -lm -ldl<br>
<br>
</div>
<div>X LIBX options: -DLIBXC -I/opt/etsf/include<br>
LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc</div>
<div> </div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Sat, Sep 1, 2018 at 4:54 PM Indranil mal <<a href="mailto:indranil.mal@gmail.com" target="_blank">indranil.mal@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">After compiling with gfortran I got the compile
message attached bellow. please help me <br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Wed, Aug 29, 2018 at 6:34 AM Gavin Abo
<<a href="mailto:gsabo@crimson.ua.edu" target="_blank">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>ifort: Command not found <- As it says, it cannot
find ifort installed on your system. When you
installed ifort using install_GUI.sh (or install.sh),
did it finish without errors [
<a class="m_-9098456832863535188m_3796950434598081014m_-298305245151153016moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-compilers-for-linux-and-mac-os-x-compiler-installation-help" target="_blank">https://software.intel.com/en-us/articles/intel-compilers-for-linux-and-mac-os-x-compiler-installation-help</a>
]? After that finished, did you add the source line
for your ifort version to compilervar.sh to your
.bashrc (or compilervar.csh to .cshrc) [
<a class="m_-9098456832863535188m_3796950434598081014m_-298305245151153016moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers" target="_blank">https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers</a>
]?<br>
</p>
<br>
<div class="m_-9098456832863535188m_3796950434598081014m_-298305245151153016moz-cite-prefix">On
8/28/2018 1:55 PM, Indranil mal wrote:<br>
</div>
<blockquote type="cite">
<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>
</blockquote>
</div>
</blockquote>
</div>
</blockquote>
</div>
</blockquote>
</div>
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