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<span lang="EN-US">Dear Paolo, </span></p>
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<span lang="EN-US"><br>
</span></p>
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<span lang="EN-US">Once again, thank you very much for the quick reply. I considered your last suggestion, but before of doing so, I tried to compile qe using intel compilers and (to my surprise) it finally succeeded!.
</span></p>
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<span lang="EN-US">Since the procedure that worked for me include details not described so far in the web, here I try to share a detailed explanation for the compilation of qe5.1-lbeef (libbeef) that worked for me, in case somebody else face similar issues
in the future: </span></p>
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<span lang="EN-US"><o:p> </o:p></span></p>
<p style="margin: 0mm 0mm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: "Yu Mincho", serif;mso-pagination:widow-orphan;background:white">
<span lang="EN-GB" style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:"Yu Mincho";
mso-fareast-font-family:"Yu Mincho";mso-hansi-font-family:"Yu Mincho";
mso-bidi-font-family:"MS PGothic";color:black;border:none windowtext 1.0pt;
mso-border-alt:none windowtext 0mm;padding:0mm;mso-font-kerning:0pt;mso-ansi-language:
EN-GB">OS:
Ubuntu v.18.04.1 (64bit Virtual machine guest on Windows 10 host </span><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:"Yu Mincho";mso-fareast-font-family:
"Yu Mincho";mso-hansi-font-family:"Yu Mincho";mso-bidi-font-family:"MS PGothic";
color:black;border:none windowtext 1.0pt;mso-border-alt:none windowtext 0mm;
padding:0mm;mso-font-kerning:0pt;mso-ansi-language:EN-GB">–<span lang="EN-GB">
VirtualBox6.0)</span></span></p>
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<span lang="EN-GB" style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:"Yu Mincho";
mso-fareast-font-family:"Yu Mincho";mso-hansi-font-family:"Yu Mincho";
mso-bidi-font-family:"MS PGothic";color:black;border:none windowtext 1.0pt;
mso-border-alt:none windowtext 0mm;padding:0mm;mso-font-kerning:0pt;mso-ansi-language:
EN-GB">icc
: Intel® Parallel Studio XE 2019 Update 4 Cluster Eddition for Linux</span><span lang="EN-GB" style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:"Yu Mincho";
mso-fareast-font-family:"Yu Mincho";mso-hansi-font-family:"Yu Mincho";
mso-bidi-font-family:"MS PGothic";color:black;mso-font-kerning:0pt;mso-ansi-language:
EN-GB"></span></p>
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<span lang="EN-GB" style="mso-ansi-language:EN-GB"><o:p> </o:p></span></p>
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<span lang="EN-US">1. (after installing intel compilers) Initialize the intel compiler:<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US">Initiallize the icc, ifortran in the working terminal. Stepped at e.g. "/intel/bin", type<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>source compilervars.sh intel64</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>source iccvars.sh intel64</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>source ifortvars.sh intel64</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US">2. lbeef configuration-installation:<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US">Check the icc compiler is active in the working terminal (should be icc..)</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>icc --version</span></p>
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<span lang="EN-US"><o:p> </o:p></span></p>
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<span lang="EN-US">Configuration of lbeef 0.1.1.<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US">Installation/compilation of lbeef</span></p>
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<span lang="EN-US"><span style="mso-spacerun:yes"> </span><span style="mso-tab-count:
1">
</span>./configure CC=icc --prefix=/home/jorge/aist-qe-installations/37/libbeef-0.1.1</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>make</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>make install</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US">3. Compilation of qe5.1-patched/lbeef<span style="mso-tab-count:
1">
</span></span></p>
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<span lang="EN-US">Configuration (A detailed tutorial about the compilation of qe using intel compilers can be find in:<span style="mso-spacerun:yes">
</span>https://www.youtube.com/watch?v=doudMLEaq3w)</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>./configure MPIF90=mpiifort CC=mpiicc F90=ifort F77=mpiifort -enable-parallel BEEF_LIBS="-L/home/jorge/aist-qe-installations/37/libbeef-0.1.1/lib -lbeef"</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US">Edit the make.sys file generated after the configuration with the corresponding Intel MKL libraries:
</span></p>
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<span lang="EN-US">BLAS_LIBS<span style="mso-spacerun:yes"> </span>=<span style="mso-spacerun:yes">
</span>-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US">LAPACK_LIBS<span style="mso-spacerun:yes"> </span>= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl<span style="mso-tab-count:
1">
</span></span></p>
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<span lang="EN-US">SCALAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US">FFT_LIBS<span style="mso-spacerun:yes"> </span>= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US">MPI_LIBS<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>= -L/home/intel/impi/2019.4.243/intel64/lib/ -lmpi<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US">MASS_LIBS<span style="mso-spacerun:yes"> </span>= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl<span style="mso-tab-count:
1">
</span></span></p>
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<span lang="EN-US">Note:<span style="mso-spacerun:yes"> </span>the Intel Math Kernel Libraries are specific for the system used (version if icc, OS, etc), please see to the following video for a detailed explanation of this step:<span style="mso-spacerun:yes">
</span>https://www.youtube.com/watch?v=doudMLEaq3w); remember to save the file!</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US">compilation of qe:</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>make pw</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US">generation of kernel tables</span></p>
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<span lang="EN-US"><span style="mso-spacerun:yes"> </span><span style="mso-tab-count:
1">
</span>bin/generate_rVV10_kernel_table.x</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>bin/generate_vdW_kernel_table.x</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US">4. Running a calculation<span style="mso-tab-count:1"> </span>
</span></p>
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<span lang="EN-US">Note: The generated "generate_vdW_kernel_table", table (located also in the qe folder) must be copied into the folder containig the input file to be run<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US">Note: Remember to have intialized icc/intel compiler and libraries in the working terminal<span style="mso-tab-count:1">
</span></span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US">check the intel mpirun, must be icc …</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>which mpirun</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span></span></p>
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<span lang="EN-US">run (synthax)</span></p>
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<span lang="EN-US"><span style="mso-tab-count:1"> </span>mpirun '/home/jorge/aist-qe-installations/37/espresso.5.1.r11289.pybeef/espresso/bin/pw.x' -in test20.in> test20.out</span></p>
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<span lang="EN-US"><o:p> </o:p></span></p>
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<br>
</p>
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<span lang="EN-US">Regards,</span></p>
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Jorge<br>
</p>
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<span style="margin:0px; font-size:11pt"><span style="margin:0px; font-size:14pt; font-family:"MS PGothic","MS Pゴシック","MS Gothic","MS ゴシック","Hiragino Kaku Gothic ProN",sans-serif,serif,EmojiFont"><font><font><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt">Jorge
A. Delgado, Ph.D.</span></font></font></span></span></div>
<font size="4" style="text-align:start"><span style="margin:0px; font-size:14pt; font-family:"MS PGothic","MS Pゴシック","MS Gothic","MS ゴシック","Hiragino Kaku Gothic ProN",sans-serif,serif,EmojiFont"></span></font><span style="margin:0px; font-size:15px; font-family:Helvetica,Arial,sans-serif,serif,EmojiFont; text-align:start"></span><font size="4" style="text-align:start"><span style="margin:0px; font-size:14pt; font-family:"MS PGothic","MS Pゴシック","MS Gothic","MS ゴシック","Hiragino Kaku Gothic ProN",sans-serif,serif,EmojiFont"></span></font><span style="margin:0px; font-size:14pt; font-family:"MS PGothic","MS Pゴシック","MS Gothic","MS ゴシック","Hiragino Kaku Gothic ProN",sans-serif,serif,EmojiFont; text-align:start"></span><span style="font-size:15px; text-align:start; background-color:rgb(255,255,255); display:inline!important"></span><span style="font-size:12pt"></span>
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<font><span style="margin:0px; font-size:14pt; font-family:"MS PGothic","MS Pゴシック","MS Gothic","MS ゴシック","Hiragino Kaku Gothic ProN",sans-serif,serif,EmojiFont"><font><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt">Research Scientist
- Catalysis and Nanomaterials</span><span style="font-family:Calibri,Helvetica,sans-serif"><br>
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Chemistry Team, Catalytic Chemistry Research Center (IRC3)</span></font></span></font><span style="margin:0px; font-size:14pt; font-family:"MS PGothic","MS Pゴシック","MS Gothic","MS ゴシック","Hiragino Kaku Gothic ProN",sans-serif,serif,EmojiFont"><font></font></span></div>
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Institute of Advanced Industrial Science and Technology (AIST)</span><br>
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Higashi, Tsukuba, Ibaraki, 305-8565, Japan</span></font></font></span></div>
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<span style="margin:0px; font-size:14pt; font-family:"MS PGothic","MS Pゴシック","MS Gothic","MS ゴシック","Hiragino Kaku Gothic ProN",sans-serif,serif,EmojiFont"><font><font><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt">Email: </span><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(12,100,192)"> </span></font></font></span><a title="mailto: ayada@sbchem.kyoto-u.ac.jp Command + Click or tap to display link" rel="noopener noreferrer" target="_blank" href="mailto:ayada@sbchem.kyoto-u.ac.jp" style="margin:0px"><span style="margin:0px; font-size:14pt; font-family:"MS PGothic","MS Pゴシック","MS Gothic","MS ゴシック","Hiragino Kaku Gothic ProN",sans-serif,serif,EmojiFont"><font><font><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(12,100,192)">delgadodelgado.jorge@aist.go.jp</span></font></font></span></a></div>
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