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Hi,</div>
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there are a few minor FFTXlib calls somewhere in QE which are still on CPU, therefore it is better to have a CPU fft backend enabled too. Whether to use the internal one or FFTW3 should not make much difference, since all the main stuff runs on gpu (therefore
calling cuFFT).<br>
In a CPU run the FFTW3 backend is faster than the internal one, but, as I said, in a GPU run it should be quite irrelevant.</div>
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Cheers,</div>
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<br>
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Fabrizio</div>
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CNR IOM</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Mauro Francesco Sgroi via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Friday, August 2, 2024 12:13 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Help for compilation with Nvidia HPC SDK</font>
<div> </div>
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<div>
<div dir="ltr">Dear all,
<div>
<div>I am trying to compile the 7.3.1 version of Quantum Espresso using the last Nvidia HPC SDK (24.7) on Ubuntu 24.04.</div>
<div><br>
</div>
<div>I am configuring as follows:</div>
<div><br>
</div>
<div>export BLAS_LIBS='-L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/math_libs/lib64 -lcublas -lcublasLt -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/compilers/lib -lblas -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/lib64 -lcudart'<br>
<br>
</div>
<div>export LAPACK_LIBS='-L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/math_libs/lib64 -lcusolver -lcurand -lcublas -lcublasLt -lcusparse -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/compilers/lib -llapack -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/lib64 -lcudart'<br>
<br>
</div>
<div>export SCALAPACK_LIBS='-/opt/nvidia/hpc_sdk/Linux_x86_64/2024/comm_libs/12.5/openmpi4/openmpi-4.1.5/lib -lscalapack -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/comm_libs/12.5/openmpi4/latest/lib -lmpi -lopen-pal'</div>
<div><br>
</div>
<div>./configure --with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.5 --with-cuda-cc=75 --with-cuda-runtime=12.5 --with-cuda-mpi=yes</div>
<div><br>
</div>
<div>In this way, the internal FFTW library is selected. Should I use the FFTW3 library together with cufft? <br>
</div>
<div><br>
</div>
<div>Can the two libraries work together? Is it normal that the internal FFTW library is used? Or should the cufft library be sufficient?</div>
<div><br>
</div>
<div>Or is it better to use the cufftw library supplied by NVIDIA? </div>
<div><br>
</div>
<div>Can I have some guidance on these aspects?</div>
<div><br>
</div>
<div>Thanks a lot and best regards,</div>
<div>Mauro Sgroi.</div>
<div><br clear="all">
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<p lang="zxx" style="margin-bottom:0cm; line-height:100%"><font color="#000000" face="tahoma, sans-serif">___</font><font color="#000000" face="tahoma, sans-serif">____________________</font></p>
<p lang="zxx" style="margin-bottom:0cm; line-height:100%"><font face="tahoma, sans-serif"><span style="color:rgb(0,0,0)">Dr.
</span><b style="color:rgb(0,0,0)">Mauro Francesco Sgroi</b><br>
</font></p>
<p lang="zxx" style="margin-bottom:0cm; line-height:100%"><font face="tahoma, sans-serif"><font color="#000000"><font>Department of Chemistry
</font></font></font></p>
<p lang="zxx" style="margin-bottom:0cm; line-height:100%"><font color="#000000" face="tahoma, sans-serif">University of Turin</font></p>
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<p lang="zxx" style="margin-bottom:0cm; line-height:100%"><font color="#000000"><font>Webex: </font><a href="https://unito.webex.com/webappng/sites/unito/dashboard/pmr/maurofrancesco.sgroi" target="_blank">https://unito.webex.com/webappng/sites/unito/dashboard/pmr/maurofrancesco.sgroi</a> </font></p>
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