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Hello</div>
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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.</div>
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Hope it helps</div>
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Pietro</div>
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<div dir="ltr" id="divRplyFwdMsg"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of R T Phillips via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Thursday, January 30, 2025 12:23<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] QE-GPU - cudafor not found</span>
<div> </div>
</div>
<div style="font-size: 11pt;">I have been trying to compile Quantum Espresso for use on this system:<br>
Intel i9-14900 (24 core)<br>
Linux Mint 22.1 Cinnamon version 6.4.6<br>
Nvidia GeForce RTX 4070<br>
<br>
with:<br>
nvhpc_2024_2411_Linux_x86_64_cuda_12.6<br>
<br>
openmpi5.0.6<br>
<br>
qe 7.3.1<br>
<br>
PATH and LD_LIBRARY_PATH point to all the recommended folders.<br>
<br>
Compilers set to nvc, nvc++, nvfortran from nvhpc; mpif90 from openmpi<br>
also tried.<br>
<br>
./configure --enable-parallel --with-cuda=$NVHPC_CUDA_HOME<br>
--with-cuda-cc=89 --with-cuda-mpi=yes --enable-openmp<br>
<br>
this stops with:<br>
<br>
checking whether Fortran compiler accepts -cuda -gpu=cuda10.1... no<br>
configure: error: You do not have the cudafor module. Are you using<br>
NVHPC compiler?<br>
<br>
... well, yes. What then?<br>
<br>
I have searched for info about whether the nvhpc should include cudafor,<br>
and if so, how to make it visible. There are discussions related to<br>
distributions prior to hpc_sdk, but I can't find up-to-date advice ie<br>
after cuda was incorporated in the hpc_sdk. I switched to F90=mpif90<br>
from openmpi-5.0.6 and hit the same problem.<br>
Is there a solution to this? Clearly I want to use all the cores in the<br>
CPU and those in the GPU to optimise throughput.<br>
Thanks to anyone who can help!<br>
<br>
Richard Phillips, Cavendish Laboratory, UK<br>
<br>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" id="OWAff4a67e2-55b1-7a83-7c1a-d7eb01d6b0fe" class="OWAAutoLink" data-auth="NotApplicable">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="OWA9bd2ccec-2938-d792-c3fd-c57726f1a6eb" class="OWAAutoLink" data-auth="NotApplicable">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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<br>
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<div dir="ltr" id="divRplyFwdMsg"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of R T Phillips via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Thursday, January 30, 2025 12:23<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] QE-GPU - cudafor not found</span>
<div> </div>
</div>
<div style="font-size: 11pt;">I have been trying to compile Quantum Espresso for use on this system:<br>
Intel i9-14900 (24 core)<br>
Linux Mint 22.1 Cinnamon version 6.4.6<br>
Nvidia GeForce RTX 4070<br>
<br>
with:<br>
nvhpc_2024_2411_Linux_x86_64_cuda_12.6<br>
<br>
openmpi5.0.6<br>
<br>
qe 7.3.1<br>
<br>
PATH and LD_LIBRARY_PATH point to all the recommended folders.<br>
<br>
Compilers set to nvc, nvc++, nvfortran from nvhpc; mpif90 from openmpi<br>
also tried.<br>
<br>
./configure --enable-parallel --with-cuda=$NVHPC_CUDA_HOME<br>
--with-cuda-cc=89 --with-cuda-mpi=yes --enable-openmp<br>
<br>
this stops with:<br>
<br>
checking whether Fortran compiler accepts -cuda -gpu=cuda10.1... no<br>
configure: error: You do not have the cudafor module. Are you using<br>
NVHPC compiler?<br>
<br>
... well, yes. What then?<br>
<br>
I have searched for info about whether the nvhpc should include cudafor,<br>
and if so, how to make it visible. There are discussions related to<br>
distributions prior to hpc_sdk, but I can't find up-to-date advice ie<br>
after cuda was incorporated in the hpc_sdk. I switched to F90=mpif90<br>
from openmpi-5.0.6 and hit the same problem.<br>
Is there a solution to this? Clearly I want to use all the cores in the<br>
CPU and those in the GPU to optimise throughput.<br>
Thanks to anyone who can help!<br>
<br>
Richard Phillips, Cavendish Laboratory, UK<br>
<br>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" id="OWAe4a54e45-94d8-42c2-d0da-ade694d656e5" class="OWAAutoLink" data-auth="NotApplicable">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="OWA74d86412-4d1b-69dd-6390-2914931bf8bb" class="OWAAutoLink" data-auth="NotApplicable">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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