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dceresoli / qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)
GNU General Public License v2.0
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Can we compile GIPAW in QE using NVHPC Toolkit? #18

Open ramadugu opened 8 months ago

ramadugu commented 8 months ago

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 commented 8 months ago

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

bananenpampe commented 2 months ago

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 commented 2 months ago

No idea, I'll try

bananenpampe commented 2 months ago

Awesome, thank you very much!