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 <r...@cam.ac.uk> Sent: Thursday, January 30, 2025 14:18 To: Pietro Davide Delugas <pdelu...@sissa.it>; users@lists.quantum-espresso.org <users@lists.quantum-espresso.org>; paolo.gianno...@uniud.it <paolo.gianno...@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-boun...@lists.quantum-espresso.org><mailto:users-boun...@lists.quantum-espresso.org> on behalf of R T Phillips via users <users@lists.quantum-espresso.org><mailto:users@lists.quantum-espresso.org> Sent: Thursday, January 30, 2025 12:23 To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> <users@lists.quantum-espresso.org><mailto:users@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@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users ________________________________ From: users <users-boun...@lists.quantum-espresso.org><mailto:users-boun...@lists.quantum-espresso.org> on behalf of R T Phillips via users <users@lists.quantum-espresso.org><mailto:users@lists.quantum-espresso.org> Sent: Thursday, January 30, 2025 12:23 To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> <users@lists.quantum-espresso.org><mailto:users@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@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
