A deep learning package for many-body potential energy representation and molecular dynamics.
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For CPU version,
docker pull deepmodeling/deepmd-kit:2.2.4_cpu
docker run deepmodeling/deepmd-kit:2.2.4_cpu dp -h
docker run deepmodeling/deepmd-kit:2.2.4_cpu lmp -h
For GPU version,
docker pull deepmodeling/deepmd-kit:2.2.4_cuda11.6_gpu
docker run deepmodeling/deepmd-kit:2.2.4_cuda11.6_gpu dp -h
docker run deepmodeling/deepmd-kit:2.2.4_cuda11.6_gpu lmp -h
For CPU version:
docker run -it -v `pwd`:/dp deepmodeling/deepmd-kit:2.2.4_cpu /bin/bash -c 'cd /dp && dp train input.json'
For GPU version, you need to use NVIDIA Docker:
docker run -it -v `pwd`:/dp --gpus all deepmodeling/deepmd-kit:2.2.4_cuda11.6_gpu /bin/bash -c 'cd /dp && dp train input.json'
Content type
Image
Digest
sha256:0d2bc757d…
Size
7.4 GB
Last updated
28 days ago
Requires Docker Desktop 4.37.1 or later.