# gromacs_docker

在容器中使用gpu需要安装：[nvidia-container-toolkit](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/latest/install-guide.html)

运行命令：

```shell
docker run -it --net=host --gpus all --name 容器名 -e NVIDIA_DRIVER_CAPABILITIES=compute,utility -e NVIDIA_VISIBLE_DEVICES=all 镜像名
```

首次使用报错：

```shell
docker: Error response from daemon: could not select device driver “” with capabilities: [[gpu]].
```

解决办法：

```shell
sudo curl -s -L https://nvidia.github.io/nvidia-container-runtime/gpgkey | \
  sudo apt-key add -
distribution=$(. /etc/os-release;echo $ID$VERSION_ID)
sudo curl -s -L https://nvidia.github.io/nvidia-container-runtime/$distribution/nvidia-container-runtime.list | \
  sudo tee /etc/apt/sources.list.d/nvidia-container-runtime.list
sudo apt-get update

sudo apt-get install nvidia-container-runtime
```

02 验证执行下列命令：

```shell
which nvidia-container-runtime
```

输出 /usr/bin/nvidia-container-runtime，表示安装成功。
03 docker 使用:

```shell
docker run -it --gpus all **
```

此时，设置使用设备上全部的显卡。

目前尚不支持debian12