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<p class="MsoNormal">Hi Passant,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Would you mind using 6.6a1 instead ? I’ve heard about issues with 6.6a2, and managed to validate 6.6a1 myself.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I validated it with PGI 19.10 + CUDA 10 and 11.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Going forward I’d recommend to build with <a href="https://developer.nvidia.com/nvidia-hpc-sdk-downloads">
NVHPC 20.9</a> (contains PGI+CUDA) but this requires changes in the configure script because the compiler was renamed from pgcc to nvc and that causes parsing issue.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Alternatively, if you’re OK with containers, there is a public one for qe-gpu, super easy to run with docker:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b>docker run --gpus all --shm-size 4GB --privileged -it nvcr.io/hpc/quantum_espresso:v6.6a1<o:p></o:p></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">This container has a few known perf issues (10-15%) but should be fixed in future updates.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best regards,<o:p></o:p></p>
<p class="MsoNormal">Louis Stuber<o:p></o:p></p>
<p class="MsoNormal">Nvidia – HPC devtech<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b>From:</b> developers <developers-bounces@lists.quantum-espresso.org>
<b>On Behalf Of </b>Passant A. Hafez<br>
<b>Sent:</b> Monday, November 23, 2020 11:51 AM<br>
<b>To:</b> developers@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-developers] Problem building QE 6.6a2<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"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">Hello,<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">I have a problem building QE 6.6a2<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">At a stage I'm getting:<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">./q-e-gpu-qe-gpu-6.6a2_2/PW/src/add_vuspsi_gpu.f90:228: undefined reference to `tb_dev__tb_dev_t___td_'<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">./q-e-gpu-qe-gpu-6.6a2_2/PW/src/add_vuspsi_gpu.f90:228: undefined reference to `_gbuffers_0_'<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">A lot of these.<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">The configure command:<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">./install/configure --prefix=$PREFIX --enable-parallel --enable-openmp --wit<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">h-cuda=/sw/csgv/cuda/10.2.89 --with-cuda-cc=60 --with-cuda-runtime=10.2 --with-scalapack=no<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">Using PGI 18.10<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">Also I tried these and all failed:<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">pgi20.7_cuda11.0.194<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">pgi20.1_cuda10.2<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">pgi18.10_cuda9.2<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">pgi18.10_cuda10.2<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">Let me know if further details are needed. If you can advise which versions of CUDA and PGI and other dependencies if any to use that's tested with this version of QE (6.6a2), that'd
be great.<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">--<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black">Passant<o:p></o:p></span></p>
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