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

[Mauro Francesco Sgroi]

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.

_______________________

Dr. *Mauro Francesco Sgroi*

Department of Chemistry

University of Turin

Via Quarello 15a

I-10135 TORINO (Italy)

Tel.

+39 011-670-8372

+39 011-670-7364

e-mail: maurofrancesco.sgroi at unito.it

Web:

www.met.unito.it

www.chimica.unito.it

Orcid: https://orcid.org/0000-0002-0914-4217

Webex:
https://unito.webex.com/webappng/sites/unito/dashboard/pmr/maurofrancesco.sgroi
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