uname -srm yields "Linux 4.18.0-425.10.1.el8_7.x86_64 x86_64".
lspci | grep -i nvidia yields the following.
01:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A6000] (rev a1)
01:00.1 Audio device: NVIDIA Corporation GA102 High Definition Audio Controller (rev a1)
23:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A6000] (rev a1)
23:00.1 Audio device: NVIDIA Corporation GA102 High Definition Audio Controller (rev a1)
41:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A6000] (rev a1)
41:00.1 Audio device: NVIDIA Corporation GA102 High Definition Audio Controller (rev a1)
61:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A6000] (rev a1)
61:00.1 Audio device: NVIDIA Corporation GA102 High Definition Audio Controller (rev a1)
81:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A6000] (rev a1)
81:00.1 Audio device: NVIDIA Corporation GA102 High Definition Audio Controller (rev a1)
a1:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A6000] (rev a1)
a1:00.1 Audio device: NVIDIA Corporation GA102 High Definition Audio Controller (rev a1)
c1:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A6000] (rev a1)
c1:00.1 Audio device: NVIDIA Corporation GA102 High Definition Audio Controller (rev a1)
e1:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A6000] (rev a1)
e1:00.1 Audio device: NVIDIA Corporation GA102 High Definition Audio Controller (rev a1)
nvidia-smi yields the following.
Sat Jan 27 00:52:39 2024
+---------------------------------------------------------------------------------------+
| NVIDIA-SMI 535.104.12 Driver Version: 535.104.12 CUDA Version: 12.2 |
|-----------------------------------------+----------------------+----------------------+
| GPU Name Persistence-M | Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap | Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|=========================================+======================+======================|
| 0 NVIDIA RTX A6000 Off | 00000000:61:00.0 Off | Off |
| 30% 23C P8 32W / 300W | 16MiB / 49140MiB | 0% Default |
| | | N/A |
+-----------------------------------------+----------------------+----------------------+
+---------------------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=======================================================================================| | 0 N/A N/A 15655 G /usr/libexec/Xorg 8MiB | +---------------------------------------------------------------------------------------+
python --version yields "Python 3.11.4".
Run the following commands.
pip install arviz
pip install ISLP
pip install pymc
pip install pymc-bart
pip install jax
pip install -U "jax[cuda12_pip]" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
pip install numpyro
Run python Predict_Response_Values.py Bayesian_Neural_Network 5000 Feature_Matrix_Of_Docking_Scores_And_Numbers_Of_Occurrences_Of_Substructures.csv Docking_Score.