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ModelZoo
DeePMD_bladedisc
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7abf0322
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7abf0322
authored
Apr 26, 2023
by
zhangqha
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README.md
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@@ -19,9 +19,11 @@ DeePMD-Kit,参考https://docs.deepmodeling.com/projects/deepmd/en/master/index.h
示例中验证的数据集来自:
```
wget http://pai-blade.oss-accelerate.aliyuncs.com/bladedisc_notebook_binaries/data/disc_deepmd_example/data.tar.gz
tar -xvf data.tar.gz
```
实际业务测试请选择合适的数据集进行测试。
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@@ -31,39 +33,38 @@ tar -xvf data.tar.gz
提供
[
光源
](
https://www.sourcefind.cn/#/service-details
)
拉取的训练的docker镜像:
*
训练镜像:
```
docker pull image.sourcefind.cn:5000/dcu/admin/base/custom:deepmd
```
*
激活镜像环境及运行测试
```
source /root/env_disc.sh
cd /root/test_case/water
sh run.sh
```
*
python依赖安装:
```
pip3 install -r requirement.txt
```
### 安装(如使用镜像,则无需再次安装)
```
export ROCM_ROOT=/opt/dtk-22.04.2
DP_VARIANT=rocm python3 -m pip install . -i https://pypi.tuna.tsinghua.edu.cn/simple --trusted-host pypi.tuna.tsinghua.edu.cn
```
### 单卡测试
使用BladeDISC加速的测试命令(此处以单机单卡规模为例说明),请根据实际使用的卡id号调整run.sh中指定的卡号:
```
bash run.sh
```
如果需要关闭BladeDISC加速,需要注释掉main.py文件中的如下内容:
```
disc.enable()
### 准确率验证
准确率通过对比优化前与优化后的输出文件lcurve.out输出趋势一致进行确认;
```
## 历史版本
*
https://developer.hpccube.com/codes/modelzoo/bladedisc_deepmd
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model.properties
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7abf0322
# 模型名称
modelName
=
DeePMD
modelName
=
BladeDISC_
DeePMD
# 模型描述
modelDescription
=
DeePMD是深度势能分子动力学的开源项目
modelDescription
=
BladeDISC_
DeePMD是深度势能分子动力学的开源项目
# 应用场景(多个标签以英文逗号分割)
appScenario
=
分子动力学,AI For Science,训练
# 框架类型(多个标签以英文逗号分割)
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