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This ISSUE is the task of PaddlePaddle Hackathon, please run paddle+deepmd+gromacs training and inference full process. For more information, please refer to the official website PaddlePaddle Hackathon 2 .
Summary
This ISSUE is the task of PaddlePaddle Hackathon, please run paddle+deepmd+gromacs training and inference full process. For more information, please refer to the official website PaddlePaddle Hackathon 2 .
Detailed Description
(此 ISSUE 为 PaddlePaddle Hackathon 第二期活动的任务 ISSUE,更多详见 【PaddlePaddle Hackathon 第二期】任务总览)
【任务内容】
1.在cpu与gpu上跑通基于paddle+deepmd+gromacs的训练加预测全流程。
2.与最新deepmd-master适配
【提交的内容】
设计方案,提交至 community/rfcs目录下
一个 zip 文件,其中包含:
一份显示结果、性能分析、简要概述流程的报告。
代码文件、结果文件。
【技术要求】
【参考内容】
deepmd的paddle分支
lammps官网
paddle官网
可能的解决方案:针对source下的gmx文件下的文件和apicc文件下的deeppot.cc进行paddle适配性修改
基于官网的势函数模型
1.https://docs.deepmodeling.org/projects/deepmd/en/master/model/train-fitting-tensor.html;
2.https://docs.deepmodeling.org/projects/deepmd/en/master/model/train-se-e3.html;
3.https://docs.deepmodeling.org/projects/deepmd/en/master/model/train-hybrid.html
数据集&材料:deepmd-kit的paddle分支下的example/water
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