install docker

https://linuxconfig.org/how-to-install-docker-on-ubuntu-20-04-lts-focal-fossa

in case docker run hello-world still gives permission denied

sudo groupadd docker  
sudo gpasswd -a $USER docker  
newgrp docker

install nvidia docker

Add the package repositories

distribution=$(. /etc/os-release;echo $ID$VERSION_ID)
curl -s -L https://nvidia.github.io/nvidia-docker/gpgkey | sudo apt-key add -
curl -s -L https://nvidia.github.io/nvidia-docker/$distribution/nvidia-docker.list | sudo tee /etc/apt/sources.list.d/nvidia-docker.list
sudo apt-get update && sudo apt-get install -y nvidia-container-toolkit
sudo systemctl restart docker

Test nvidia-smi with the latest official CUDA image

docker run --gpus all 12.3.1-base-ubuntu20.04 nvidia-smi

Dockerfile

Build docker - 2 options:

./build_docker.sh

or

docker build -t keras-gpu-moli:latest -f keras-gpu-moli.dockerfile .

If you want to use GPU -> set docker default runtime

1. Create /etc/docker/daemon.json
2. Edit /etc/docker/daemon.json to:

{  
  "default-runtime": "nvidia",  
    "runtimes": {  
      "nvidia": {  
        "path": "/usr/bin/nvidia-container-runtime",  
        "runtimeArgs": []  
      }  
  }  
}  

3. If no /usr/bin/nvidia-container-runtime is present, you might have to install nvidia-container-runtime
   https://github.com/NVIDIA/nvidia-container-runtime