Open gpwood opened 1 month ago
It could be the incompatibility issue among cuda drvier, cuda toolkit and cupy. Can you also post the output of nvcc --version
?
This is the output:
(/exs/shared/collaboration/teams/qmteam/shared/gwood/pyqc/.venv) [gwood@gaia-single-gpu-dy-g5-4xlarge-1 pyqc]$ nvcc --version
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c) 2005-2020 NVIDIA Corporation
Built on Mon_Oct_12_20:09:46_PDT_2020
Cuda compilation tools, release 11.1, V11.1.105
Build cuda_11.1.TC455_06.29190527_0
I'm loading it through spack
spack load --best-arch cuda
This is the output:
(/exs/shared/collaboration/teams/qmteam/shared/gwood/pyqc/.venv) [gwood@gaia-single-gpu-dy-g5-4xlarge-1 pyqc]$ nvcc --version nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2020 NVIDIA Corporation Built on Mon_Oct_12_20:09:46_PDT_2020 Cuda compilation tools, release 11.1, V11.1.105 Build cuda_11.1.TC455_06.29190527_0
I'm loading it through spack
spack load --best-arch cuda
It seems that you are using cuda toolkit v11. You will need to install gpu4pyscf-cuda11x. Thank you for your feedback. We should clarify more in the installation instruction for the CUDA version.
ok thank you. Does the installation of gpu4pyscf
include cupy? I've followed the install instructions as written using cuda11 versions as recommended but now get this error:
File "/exs/shared/collaboration/teams/qmteam/shared/gwood/pyqc/.venv/lib/python3.11/site-packages/gpu4pyscf/lib/diis.py", line 25, in <module>
import cupy
ModuleNotFoundError: No module named 'cupy'
I've just tried to install this with pip3 but it fails:
File "/tmp/pip-install-ct08rl2u/cupy_03a99d85276d427f869a5ec942870dbd/install/cupy_builder/_compiler.py", line 148, in _nvcc_gencode_options
assert False
^^^^^
AssertionError
[end of output]
note: This error originates from a subprocess, and is likely not a problem with pip.
ERROR: Failed building wheel for cupy
Running setup.py clean for cupy
Failed to build cupy
ERROR: Could not build wheels for cupy, which is required to install pyproject.toml-based projects
@gpwood GPU4PySCF
does include cupy
as a dependency. Since you have installed gpu4pyscf-cuda12x
before, pip probably did not install cupy
for you again. You will need to uninstall gpu4pyscf-cuda12x
and cupy-cuda12x
completely via
pip3 uninstall gpu4pyscf-cuda12x
pip3 uninstall cupy-cuda12x
Then pip3 install gpu4pyscf-cuda11x
.
And if you want to install cupy
individually, you will also need to install it via pip3 install cupy-cuda11x
. pip3 install cupy
will build cupy
from it source code. It will generally fail.
Hello, I just installed this package on an A10G with CUDA 12:
when I run a simple example:
I get the following error:
I'm running Python 3.11.9, any ideas?