|
| 1 | +--- |
| 2 | +title: "DP Tutorial 2: DeePMD-kit: Install with Conda & Offline Packages & Docker" |
| 3 | +date: 2021-07-06 |
| 4 | +categories: |
| 5 | +- tutorial |
| 6 | +tags: |
| 7 | +- DeePMD-kit |
| 8 | +--- |
| 9 | +Do you prepare to read a long article before clicking the tutorial? Since we can teach you how to setup a DeePMD-kit training in 5 minutes, we can also teach you how to install DeePMD-kit in 5 minutes. The installation manual will be introduced as follows: |
| 10 | + |
| 11 | +## Install with conda |
| 12 | + |
| 13 | +After you install `conda`, you can install the CPU version with the following command: |
| 14 | + |
| 15 | +```sh |
| 16 | +conda install deepmd-kit=*=*cpu lammps-dp=*=*cpu -c deepmodeling |
| 17 | +``` |
| 18 | + |
| 19 | +To install the GPU version containing CUDA 10.1: |
| 20 | + |
| 21 | +```sh |
| 22 | +conda install deepmd-kit=*=*gpu lammps-dp=*=*gpu -c deepmodeling |
| 23 | +``` |
| 24 | + |
| 25 | +If you want to use the specific version, just replace `*` with the version: |
| 26 | + |
| 27 | +```sh |
| 28 | +conda install deepmd-kit=1.3.3=*cpu lammps-dp=1.3.3=*cpu -c deepmodeling |
| 29 | +``` |
| 30 | + |
| 31 | +## Install with offline packages |
| 32 | + |
| 33 | +Download offline packages in the [Releases page](https://github.com/deepmodeling/deepmd-kit/releases), or use `wget`: |
| 34 | + |
| 35 | +```sh |
| 36 | +wget https://github.com/deepmodeling/deepmd-kit/releases/download/v1.3.3/deepmd-kit-1.3.3-cuda10.1_gpu-Linux-x86_64.sh -O deepmd-kit-1.3.3-cuda10.1_gpu-Linux-x86_64.sh |
| 37 | +``` |
| 38 | + |
| 39 | +Take an example of `v1.3.3`. Execuate the following commands and just follow the prompts. |
| 40 | + |
| 41 | +```sh |
| 42 | +sh deepmd-kit-1.3.1-cuda10.1_gpu-Linux-x86_64.sh |
| 43 | +``` |
| 44 | + |
| 45 | +## With Docker |
| 46 | + |
| 47 | +To pull the CPU version: |
| 48 | + |
| 49 | +docker pull ghcr.io/deepmodeling/deepmd-kit:1.2.2_cpu |
| 50 | +To pull the GPU version: |
| 51 | + |
| 52 | +docker pull ghcr.io/deepmodeling/deepmd-kit:1.2.2_cuda10.1_gpu |
| 53 | + |
| 54 | +## Tips |
| 55 | + |
| 56 | +`dp` is the program of DeePMD-kit and `lmp` is the program of LAMMPS. |
| 57 | + |
| 58 | +```sh |
| 59 | +dp -h |
| 60 | +lmp -h |
| 61 | +``` |
| 62 | + |
| 63 | +GPU version has contained CUDA Toolkit. Note that different CUDA versions support different NVIDIA driver versions. See [NVIDIA documents](https://docs.nvidia.com/deploy/cuda-compatibility/) for details. |
| 64 | + |
| 65 | +Don't hurry up and try such a convenient installation process. But I still want to remind everyone that the above installation methods only support the official version released by DeePMD-kit. If you need to use the devel version, you still need to go through a long compilation process. Please refer to the [installation manual](https://docs.deepmodeling.org/projects/deepmd/). |
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