<div dir="ltr"><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Hi Fabian, <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Yes, CUDA_PATH was the issue, thanks for the suggestion. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">But, still, I am facing problems at the "make" step. I added paths to NVCC and CUDA_PATH in local_cuda arch files. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">then :</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">make -j 6 ARCH=local_cuda VERSION="sopt popt ssmp psmp" | tee make_cuda.log</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I can install ssmp version, but facing an error for psmp executable. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">This was a highlighted error:</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">/home/mandar/softwares/cp2k/cp2k-8.2/src/cp2k_info.F:18:7:<br><br> 18 | USE input_constants, ONLY: id_development_version,&<br> | 1<br>Fatal Error: Cannot open module file ‘input_constants.mod’ for reading at (1): No such file or directory<br>compilation terminated.</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I have also attached the output of the make command. Please can you suggest what could be wrong?<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div><div style="font-family:tahoma,sans-serif;font-size:small" class="gmail_default">Thanks in advance,</div><div style="font-family:tahoma,sans-serif;font-size:small" class="gmail_default">Mandar Kulkarni<br></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 23, 2021 at 10:51 PM Fabian Ducry <<a href="mailto:fabia...@gmail.com" target="_blank">fabia...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Hi Mandar</p>
<p>The error is "Could not link cublas; try to set the cuda-path or
disable GPU support". This happens because configure is called
without setting the path to cuda. To properly do that you can set
the environment variable CUDA_PATH before running the toolchain,
e.g. export CUDA_PATH=path_to_cuda. elpa then expects the cublas
library in path_to_cuda/lib64</p>
<p>Cheers</p>
<p>Fabian<br>
</p>
<div>On 23.06.2021 22:37,
<a href="mailto:mand...@gmail.com" target="_blank">mand...@gmail.com</a> wrote:<br>
</div>
<blockquote type="cite">
<div>Dear CP2K community,</div>
<div><br>
</div>
<div>I am installing cp2k 8.2 with toolchain options on Ubuntu
20.04 LTS with working CUDA drivers installed. (CUDA 11.2 +
driver version 460.84)<br>
</div>
<div><br>
</div>
<div>./install_cp2k_toolchain.sh --gpu-ver=V100 --enable-cuda
--with-openmpi=system --with-libxc=install --with-libint=install
--with-fftw=install --with-openblas=install --with-elpa=install
--with-libxsmm=install --with-plumed=install</div>
<div><br>
</div>
<div>During the installation of ELPA, I faced an error for the GPU
version (../build/elpa-2020.11.001/build_gpu/config.log). I have
attached the log file generated during elpa installation. <br>
</div>
<div><br>
</div>
<div>Any help or suggestions would be highly appreciated.</div>
<div><br>
</div>
<div>Best,</div>
<div>Mandar Kulkarni<br>
</div>
<div><br>
</div>
<div><br>
</div>
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