[QE-users] QE-GPU - cudafor not found

[R T Phillips]

I have been trying to compile Quantum Espresso for use on this system:
Intel i9-14900 (24 core)
Linux Mint 22.1 Cinnamon version 6.4.6
Nvidia GeForce RTX 4070

with:
nvhpc_2024_2411_Linux_x86_64_cuda_12.6

openmpi5.0.6

qe 7.3.1

PATH and LD_LIBRARY_PATH point to all the recommended folders.

Compilers set to nvc, nvc++, nvfortran from nvhpc; mpif90 from openmpi 
also tried.

./configure  --enable-parallel --with-cuda=$NVHPC_CUDA_HOME 
--with-cuda-cc=89 --with-cuda-mpi=yes --enable-openmp

this stops with:

checking whether Fortran compiler accepts -cuda -gpu=cuda10.1... no
configure: error: You do not have the cudafor module. Are you using 
NVHPC compiler?

... well, yes. What then?

I have searched for info about whether the nvhpc should include cudafor, 
and if so, how to make it visible. There are discussions related to 
distributions prior to hpc_sdk, but I can't find up-to-date advice ie 
after cuda was incorporated in the hpc_sdk. I switched to F90=mpif90 
from openmpi-5.0.6 and hit the same problem.
Is there a solution to this? Clearly I want to use all the cores in the 
CPU and those in the GPU to optimise throughput.
Thanks to anyone who can help!

Richard Phillips, Cavendish Laboratory, UK