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

[Pietro Davide Delugas]

Hello
you don't need to specify anything special for running with GPUs; the input and options are the same,

the first thing to check is whether you are using the right mpirun wrapper,  the path returned by which mpirun should be something like this

also check from the output of nvidia-smi command if your driver and cuda versions are compatible (see here https://docs.nvidia.com/deploy/cuda-compatibility/ )

if this doesn't help, please  send more information

Pietro

________________________________
From: R T Phillips <rtp1 at cam.ac.uk>
Sent: Thursday, January 30, 2025 14:18
To: Pietro Davide Delugas <pdelugas at sissa.it>; users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>; paolo.giannozzi at uniud.it <paolo.giannozzi at uniud.it>
Subject: Re: [QE-users] QE-GPU - cudafor not found


Dear Pietro, and also Paolo

Many thanks for the swift response.

--with-cuda-runtime=12.6   ... this leads to success in config.

make all    seemed to complete successfully.

Running pw with mpirun ... so far no good.

I would be very grateful if you have any suggestion for the right options to select to run pw in the present configuration. I seem to have omitted specifying an hca device, and have hcoll errors.

Many thanks, I really appreciate your help.

Richard



On 30/01/2025 11:33, Pietro Davide Delugas wrote:
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><mailto:users-bounces at lists.quantum-espresso.org> on behalf of R T Phillips via users <users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org>
Sent: Thursday, January 30, 2025 12:23
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org><mailto: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<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

________________________________
From: users <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> on behalf of R T Phillips via users <users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org>
Sent: Thursday, January 30, 2025 12:23
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org><mailto: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<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250130/8d08f528/attachment.html>