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: [email protected] 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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