[QE-users] Help for compilation with Nvidia HPC SDK

[Fabrizio Ferrari Ruffino]

Hi,
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).
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.
Cheers,

Fabrizio
CNR IOM
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mauro Francesco Sgroi via users <users at lists.quantum-espresso.org>
Sent: Friday, August 2, 2024 12:13 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] Help for compilation with Nvidia HPC SDK

Dear all,
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.

I am configuring as follows:

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'

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'

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'

./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

In this way, the internal FFTW library is selected. Should I use the FFTW3 library together with cufft?

Can the two libraries work together? Is it normal that the internal FFTW library is used? Or should the cufft library be sufficient?

Or is it better to use the cufftw library supplied by NVIDIA?

Can I have some guidance on these aspects?

Thanks a lot and best regards,
Mauro Sgroi.


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Dr. Mauro Francesco Sgroi

Department of Chemistry

University of Turin

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