DockerΒΆ

glotzerlab-software is available on the Docker Hub for use on docker based systems (for example: cloud platforms).

You can start an interactive session of the glotzerlab/software image with the following command:

$ docker run --rm -it glotzerlab/software
Python 3.6.9 (default, Oct  8 2020, 12:12:24)
[GCC 8.4.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import hoomd
>>> import freud
>>> import signac

You can utilize NVIDIA GPUs on local and cloud systems with the NVIDIA container runtime. See the NVIDIA GPU CLOUD documentation for more information:

$ docker run --gpus=device=all --rm -it glotzerlab/software
glotzerlab-software@b0cbab541230:/$ nvidia-smi
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 450.57       Driver Version: 450.57       CUDA Version: 11.0     |
|-------------------------------+----------------------+----------------------+
| 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  Quadro RTX 5000     On   | 00000000:02:00.0 Off |                  Off |
| 33%   29C    P8    16W / 230W |      1MiB / 16124MiB |      0%      Default |
|                               |                      |                  N/A |
+-------------------------------+----------------------+----------------------+

Tutorials on accessing files, executing parallel jobs, and extending docker images are beyond the scope of this documentation.

See also

The Docker documentation and the documentation for the docker based platform you are using.