1. 配置python3.6版本的anaconda3-5.2.0
從網址https://repo.continuum.io/archive/上尋找對應的版本
Anaconda3-5.2.0-Linux-x86.sh | 507.3M | 2018-05-30 13:05:46 | 81d5a1648e3aca4843f88ca3769c0830 |
用以下命令來下載文件到服務器
wget https://repo.continuum.io/archive/Anaconda3-5.2.0-Linux-x86_64.sh
安裝
bash Anaconda3-5.2.0-Linux-x86_64.sh
配置,在~/.bashrc 中添加 export PATH,然後source一下
2.安裝openmm
輸入下列命令從指定網址上下載openmm(與CUDA10.1配合使用):
conda install -c omnia -c conda-forge openmm
其他版本 conda install -c omnia/label/cuda80 -c conda-forge openmm。
測試是否安裝成功
python -m simtk.testInstallation
運行例子測試一下,文件位置/anaconda3/share/openmm/examples:
隨便試一下例子simulateAmber.py,檢查是否運行成功
openmm官方指導網站:http://docs.openmm.org/latest/userguide/
3.配置mpi
https://blog.csdn.net/sinat_36215255/article/details/102622341
https://www.cnblogs.com/goingmyway/p/5296002.html
4.坑
1.每次下載都會修改python版本
因爲沒有root權限,然後系統的默認python2.7,所以每次下載都是安裝python2.7版本並且會更新anaconda並將python版本改成2.7版本。
創建了一個3.6的python環境,並在該環境下安裝,缺點就是每次使用都要先激活環境。
conda create --name py36 python=3.6.5
source activate py36
2.CondaHTTPError:
conda安裝時會出現CondaHTTPError: HTTP 000 CONNECTION FAILED for url <https://conda.anaconda.org/conda-forge/linux-64/repodata.json>Elapsed: -
因爲外網太慢了,在~/.condarc.bak中添加以下內容使用清華的鏡像,把原來的默認的-default刪掉。
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/free/linux-64
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/free/noarch
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge/linux-64
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge/noarch
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/msys2/linux-64
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/msys2/noarch
- https://repo.anaconda.com/pkgs/main/linux-64
- https://repo.anaconda.com/pkgs/main/noarch
- https://repo.anaconda.com/pkgs/free/linux-64
- https://repo.anaconda.com/pkgs/free/noarch
- https://repo.anaconda.com/pkgs/r/linux-64
- https://repo.anaconda.com/pkgs/r/noarch
- https://repo.anaconda.com/pkgs/pro/linux-64
- https://repo.anaconda.com/pkgs/pro/noarch
3.查找python包
https://blog.csdn.net/miao0967020148/article/details/85230430