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<p class="MsoNormal">Hi Sitangshu,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Indeed the syntax is incorrect as Paolo said. You missed a “-L” in the LIBS
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">It should be:<o:p></o:p></p>
<pre><span style="font-size:9.0pt">./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=/usr/local/cuda/bin --with-cuda-runtime=9.2 --with-cuda-cc=70 --enable-openmp LIBS=-L/usr/local/cuda/lib64/stubs/<o:p></o:p></span></pre>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Also consider trying this line as well (to use CUDA 11):<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">export CUDADIR=/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Courier New"">./configure --with-cuda=$CUDADIR --with-cuda-runtime=11.0 --with-cuda-cc=70 --enable-openmp --with-scalapack=no LIBS="-L$CUDADIR/../math_libs/lib64 -L$CUDADIR/lib64/stubs/"
<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Louis<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b>From:</b> users <users-bounces@lists.quantum-espresso.org>
<b>On Behalf Of </b>Sitangshu Bhattacharya<br>
<b>Sent:</b> Thursday, October 29, 2020 6:44 AM<br>
<b>To:</b> Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] information about PGI compiler v20+ download<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:7.5pt;font-family:"Verdana",sans-serif;color:black">External email: Use caution opening links or attachments</span></b><span style="font-size:7.5pt;font-family:"Verdana",sans-serif;color:black">
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear Louis, <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks for your suggestion. I made the changes as you suggested, but some other compiling error in line 92 is constantly appearing.<o:p></o:p></p>
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<p class="MsoNormal">I am attaching the config.log file for you to check please...<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Regards,<o:p></o:p></p>
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<p class="MsoNormal">Sitangshu<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Tue, Oct 20, 2020 at 9:06 PM Sitangshu Bhattacharya <<a href="mailto:sitangshu@iiita.ac.in">sitangshu@iiita.ac.in</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Dear Louis, many thanks for your help, I am attaching the log file...<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Regards<o:p></o:p></p>
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<p class="MsoNormal">Sitangshu<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Tue, Oct 20, 2020 at 8:33 PM Sitangshu Bhattacharya <<a href="mailto:sitangshu@iiita.ac.in" target="_blank">sitangshu@iiita.ac.in</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Hi Peirto, I tried to run the QE config file after installing the pgi compiler (20.9). It seems that pgifortran issue is now solved, but stuck with libcuda:<o:p></o:p></p>
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<p class="MsoNormal">Please let me know...<o:p></o:p></p>
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<p class="MsoNormal">Thanks,<o:p></o:p></p>
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<p class="MsoNormal">Sitangshu<o:p></o:p></p>
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<pre>[root@agni q-e-gpu-qe-gpu-6.6a2]# ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=/usr/local/cuda/bin --with-cuda-runtime=9.2 --with-cuda-cc=70 --enable-openmp<o:p></o:p></pre>
<pre>checking build system type... x86_64-pc-linux-gnu<o:p></o:p></pre>
<pre>checking ARCH... x86_64<o:p></o:p></pre>
<pre>checking setting AR... ... ar<o:p></o:p></pre>
<pre>checking setting ARFLAGS... ... ruv<o:p></o:p></pre>
<pre>checking whether the Fortran compiler works... yes<o:p></o:p></pre>
<pre>checking for Fortran compiler default output file name... a.out<o:p></o:p></pre>
<pre>checking for suffix of executables...<o:p></o:p></pre>
<pre>checking whether we are cross compiling... no<o:p></o:p></pre>
<pre>checking for suffix of object files... o<o:p></o:p></pre>
<pre>checking whether we are using the GNU Fortran compiler... no<o:p></o:p></pre>
<pre>checking whether pgf90 accepts -g... yes<o:p></o:p></pre>
<pre>configure: WARNING: F90 value is set to be consistent with value of MPIF90<o:p></o:p></pre>
<pre>checking for mpif90... mpif90<o:p></o:p></pre>
<pre>checking whether we are using the GNU Fortran compiler... no<o:p></o:p></pre>
<pre>checking whether mpif90 accepts -g... yes<o:p></o:p></pre>
<pre>checking version of mpif90... nvfortran 20.9-0<o:p></o:p></pre>
<pre>checking for Fortran flag to compile .f90 files... none<o:p></o:p></pre>
<pre>setting F90... nvfortran<o:p></o:p></pre>
<pre>setting MPIF90... mpif90<o:p></o:p></pre>
<pre>checking whether we are using the GNU C compiler... yes<o:p></o:p></pre>
<pre>checking whether pgcc accepts -g... yes<o:p></o:p></pre>
<pre>checking for pgcc option to accept ISO C89... none needed<o:p></o:p></pre>
<pre>setting CC... pgcc<o:p></o:p></pre>
<pre>setting CFLAGS... -fast -Mpreprocess<o:p></o:p></pre>
<pre>checking whether we are using the GNU Fortran 77 compiler... no<o:p></o:p></pre>
<pre>checking whether pgf90 accepts -g... yes<o:p></o:p></pre>
<pre>setting F77... pgf90<o:p></o:p></pre>
<pre>using F90... nvfortran<o:p></o:p></pre>
<pre>setting FFLAGS... -O1<o:p></o:p></pre>
<pre>setting F90FLAGS... $(FFLAGS)<o:p></o:p></pre>
<pre>setting FFLAGS_NOOPT... -O0<o:p></o:p></pre>
<pre>setting CPP... cpp<o:p></o:p></pre>
<pre>setting CPPFLAGS... -P -traditional -Uvector<o:p></o:p></pre>
<pre>setting LD... mpif90<o:p></o:p></pre>
<pre>setting LDFLAGS...<o:p></o:p></pre>
<pre>checking for Fortran flag to compile .f90 files... (cached) none<o:p></o:p></pre>
<pre>checking whether Fortran compiler accepts -Mcuda... yes<o:p></o:p></pre>
<pre>checking for nvcc... /apps/compilers/pgi/2020/Linux_x86_64/20.9/compilers/bin/nvcc<o:p></o:p></pre>
<pre>checking whether nvcc works... no<o:p></o:p></pre>
<pre>configure: WARNING: CUDA compiler has problems.<o:p></o:p></pre>
<pre>checking for cuInit in -lcuda... no<o:p></o:p></pre>
<pre>configure: error: in `/data_hpc/home/sitanshu/softwares/q-e-gpu-qe-gpu-6.6a2':<o:p></o:p></pre>
<pre>configure: error: Couldn't find libcuda<o:p></o:p></pre>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Sun, Oct 18, 2020 at 12:50 PM Sitangshu Bhattacharya <<a href="mailto:sitangshu@iiita.ac.in" target="_blank">sitangshu@iiita.ac.in</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Thank you Peitro, but the link only tells about nvhpc. I couldn't get the pgi compilers there...<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Regards,<o:p></o:p></p>
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<p class="MsoNormal">Sitangshu<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Sun, Oct 18, 2020 at 12:14 PM Sitangshu Bhattacharya <<a href="mailto:sitangshu@iiita.ac.in" target="_blank">sitangshu@iiita.ac.in</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal">Dear all,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I am in search of a pgi compiler V20+ to run QE on a V100 GPU. I looked in the nvidia and pgi websites, but it seems some sort of tie up is needed between the guest and pgi organizations. As this may take some time, may I know if there
are any quick download links...?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Regards,<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">**********************************************</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Sitangshu Bhattacharya (</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">সিতাংশু</span><span style="font-size:12.0pt">
</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">ভট্টাচার্য</span><span style="font-size:12.0pt">), Ph.D</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Assistant Professor,</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Room No. 2221, CC-1,<br>
Electronic Structure Theory Group,<br>
Department of Electronics and Communication Engineering,<br>
Indian Institute of Information Technology-Allahabad</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt">Uttar Pradesh 211 012<br>
India<br>
Telephone: 91-532-2922000 Extn.: 2131<br>
Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>
Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a></span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Sitangshu Bhattacharya (</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">সিতাংশু</span><span style="font-size:12.0pt">
</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">ভট্টাচার্য</span><span style="font-size:12.0pt">), Ph.D</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Assistant Professor,</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Room No. 2221, CC-1,<br>
Electronic Structure Theory Group,<br>
Department of Electronics and Communication Engineering,<br>
Indian Institute of Information Technology-Allahabad</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt">Uttar Pradesh 211 012<br>
India<br>
Telephone: 91-532-2922000 Extn.: 2131<br>
Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>
Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a></span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Sitangshu Bhattacharya (</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">সিতাংশু</span><span style="font-size:12.0pt">
</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">ভট্টাচার্য</span><span style="font-size:12.0pt">), Ph.D</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Assistant Professor,</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Room No. 2221, CC-1,<br>
Electronic Structure Theory Group,<br>
Department of Electronics and Communication Engineering,<br>
Indian Institute of Information Technology-Allahabad</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt">Uttar Pradesh 211 012<br>
India<br>
Telephone: 91-532-2922000 Extn.: 2131<br>
Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>
Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a></span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Sitangshu Bhattacharya (</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">সিতাংশু</span><span style="font-size:12.0pt">
</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">ভট্টাচার্য</span><span style="font-size:12.0pt">), Ph.D</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Assistant Professor,</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Room No. 2221, CC-1,<br>
Electronic Structure Theory Group,<br>
Department of Electronics and Communication Engineering,<br>
Indian Institute of Information Technology-Allahabad</span><o:p></o:p></p>
</div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt">Uttar Pradesh 211 012<br>
India<br>
Telephone: 91-532-2922000 Extn.: 2131<br>
Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>
Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a></span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">**********************************************</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Sitangshu Bhattacharya (</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">সিতাংশু</span><span style="font-size:12.0pt">
</span><span style="font-size:12.0pt;font-family:"Nirmala UI",sans-serif">ভট্টাচার্য</span><span style="font-size:12.0pt">), Ph.D</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Assistant Professor,</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">Room No. 2221, CC-1,<br>
Electronic Structure Theory Group,<br>
Department of Electronics and Communication Engineering,<br>
Indian Institute of Information Technology-Allahabad</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt">Uttar Pradesh 211 012<br>
India<br>
Telephone: 91-532-2922000 Extn.: 2131<br>
Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>
Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a></span><o:p></o:p></p>
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