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

[Pietro Davide Delugas]

Hello
you need to specifu --with-cuda-runtime=<value>,  where value is a version of the  runtime supported by your compiler, I guess 11.8 should do.
Hope it helps
Pietro

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of R T Phillips via users <users at lists.quantum-espresso.org>
Sent: Thursday, January 30, 2025 12:23
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] QE-GPU - cudafor not found

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

_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of R T Phillips via users <users at lists.quantum-espresso.org>
Sent: Thursday, January 30, 2025 12:23
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] QE-GPU - cudafor not found

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

_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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