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Eoorr: Error loading CUDA module #18

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RobinMAJ opened this issue Nov 25, 2023 · 0 comments
Open

Eoorr: Error loading CUDA module #18

RobinMAJ opened this issue Nov 25, 2023 · 0 comments

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@RobinMAJ
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Thanks for this nice module!

I am trying to use the openmm with dp model for running a MD simulation, Some CUDA errors occur. My test GPU models were 3090 and V100. nvidia-driver-525. The following is a detailed description of the error. How to solve this kind of error?
#######################################################################################

DeePMD-kit: Successfully load libcudart.so
Matplotlib created a temporary cache directory at /tmp/matplotlib-qhzu1vhe because the default path (/HOME/scz0btj/.cache/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing.
DeePMD-kit WARNING: Environmental variable TF_INTRA_OP_PARALLELISM_THREADS is not set. Tune TF_INTRA_OP_PARALLELISM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information.
DeePMD-kit WARNING: Environmental variable TF_INTER_OP_PARALLELISM_THREADS is not set. Tune TF_INTER_OP_PARALLELISM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information.
DeePMD-kit WARNING: Environmental variable OMP_NUM_THREADS is not set. Tune OMP_NUM_THREADS for the best performance. See https://deepmd.rtfd.io/parallelism/ for more information.
2023-11-25 22:17:09.632661: I tensorflow/core/platform/cpu_feature_guard.cc:182] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.
To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.
Traceback (most recent call last):
File "/input_lbg-12767-9901414/run_nvt.py", line 66, in
simulation = Simulation(pdb.topology, dp_system, integrator, platform, properties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/dp_omm/lib/python3.11/site-packages/openmm/app/simulation.py", line 103, in init
self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/conda/envs/dp_omm/lib/python3.11/site-packages/openmm/openmm.py", line 3749, in init
_openmm.Context_swiginit(self, _openmm.new_Context(*args))
^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)

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