Can we compile GIPAW in QE using NVHPC Toolkit?

[ramadugu]

I am trying to compile QE 7.2 with CMAKE and adding the -DQE_ENABLE_PLUGINS="gipaw" -DQE_ENABLE_FOX=ON but that fails. My question is, does gipaw plugin compile with NVHPC version 23.5? I can provide more details if that helps in determining what might be causing the issue for me.

CMAKE: cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpif90 -DQE_ENABLE_CUDA=ON -DQE_ENABLE_MPI_GPU_AWARE=ON -DNVFORTRAN_CUDA_CC=80 -DOpenMP_C_FLAGS=-fopenmp=lomp -DOpenMP_C_LIB_NAMES="libomp" -DOpenMP_libomp_LIBRARY="/hpc/software/spack_v20d1/spack/opt/spack/linux-rhel7-x86_64/gcc-10.4.0/nvhpc-23.3-exveznevn5vxtasxdjnusl262dfdamvf/Linux_x86_64/23.3/compilers/lib/libomp.so" -DQE_ENABLE_OPENMP=ON -DCMAKE_BUILD_TYPE:STRING=RELWITHDEBINFO -DQE_ENABLE_OPENACC=ON -DQE_ENABLE_FOX=ON -DQE_ENABLE_PLUGINS="gipaw" -DCMAKE_Fortran_FLAGS="-fast -O3" ../

Thanks, Sai

[dceresoli]

It should work but I have to update my compiler. Beware that gipaw is not GPU-aware yet.

[bananenpampe]

Hello, following up on this question, can there still be speed ups achieved, if GIPAW uses CUDA accelerated subroutines like fftw or, wont this work?

[dceresoli]

No idea, I'll try

[bananenpampe]

Awesome, thank you very much!