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 <[email protected]> on behalf of
R T Phillips via users <[email protected]>
*Sent:* Thursday, January 30, 2025 12:23
*To:* [email protected] <[email protected]>
*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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
<https://lists.quantum-espresso.org/mailman/listinfo/users>
------------------------------------------------------------------------
*From:* users <[email protected]> on behalf of
R T Phillips via users <[email protected]>
*Sent:* Thursday, January 30, 2025 12:23
*To:* [email protected] <[email protected]>
*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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
<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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
