1. Easy install

There are various easy methods to install DeePMD-kit. Choose one that you prefer. If you want to build by yourself, jump to the next two sections.

After your easy installation, DeePMD-kit (dp) and LAMMPS (lmp) will be available to execute. You can try dp -h and lmp -h to see the help. mpirun is also available considering you may want to train models or run LAMMPS in parallel.


Note: The off-line packages and conda packages require the GNU C Library 2.17 or above. The GPU version requires compatible NVIDIA driver to be installed in advance. It is possible to force conda to override detection when installation, but these requirements are still necessary during runtime.

1.1. Install off-line packages

Both CPU and GPU version offline packages are available in the Releases page.

Some packages are splited into two files due to size limit of GitHub. One may merge them into one after downloading:

cat deepmd-kit-2.1.1-cuda11.6_gpu-Linux-x86_64.sh.0 deepmd-kit-2.1.1-cuda11.6_gpu-Linux-x86_64.sh.1 > deepmd-kit-2.1.1-cuda11.6_gpu-Linux-x86_64.sh

One may enable the environment using

conda activate /path/to/deepmd-kit

1.2. Install with conda

DeePMD-kit is avaiable with conda. Install Anaconda or Miniconda first.

One may create an environment that contains the CPU version of DeePMD-kit and LAMMPS:

conda create -n deepmd deepmd-kit=*=*cpu libdeepmd=*=*cpu lammps -c https://conda.deepmodeling.com -c defaults

Or one may want to create a GPU environment containing CUDA Toolkit:

conda create -n deepmd deepmd-kit=*=*gpu libdeepmd=*=*gpu lammps cudatoolkit=11.6 horovod -c https://conda.deepmodeling.com -c defaults

One could change the CUDA Toolkit version from 10.2 or 11.6.

One may speficy the DeePMD-kit version such as 2.1.1 using

conda create -n deepmd deepmd-kit=2.1.1=*cpu libdeepmd=2.1.1=*cpu lammps horovod -c https://conda.deepmodeling.com -c defaults

One may enable the environment using

conda activate deepmd

1.3. Install with docker

A docker for installing the DeePMD-kit is available here.

To pull the CPU version:

docker pull ghcr.io/deepmodeling/deepmd-kit:2.1.1_cpu

To pull the GPU version:

docker pull ghcr.io/deepmodeling/deepmd-kit:2.1.1_cuda11.6_gpu

To pull the ROCm version:

docker pull deepmodeling/dpmdkit-rocm:dp2.0.3-rocm4.5.2-tf2.6-lmp29Sep2021