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Installing Amber12 And Ambertools 12

已有 5921 次阅读 2013-4-12 11:59 |系统分类:科研笔记|关键词:学者

Installing Amber12 And Ambertools 12

http://jswails.wikidot.com/installing-amber12-and-ambertools-12#toc0

1、依照原文指导,修改bugfix路径

If patch_amber.py CANNOT access the internet

To work around a firewall, you will have to set up a mirror of the bugfix website in a site that you can access (it can even just be a folder on the same machine). You will need to edit patch_amber.py to change the location of the bugfix repository to point to the location of your mirror.

The lines you need to change look like

patch_locs = ['http://ambermd.org/bugfixes/AmberTools/12.0/',              'http://ambermd.org/bugfixes/12.0/']

If there is another website reachable via the http protocol, you can just change the sites above to the new ones containing the bugfix.# files. If you wish to re-direct to a local folder, you will need to change those lines to something like:

patch_locs = ['file:///path/to/mirror/folder/',              'file:///path/to/mirror/folder/']

You must download all of the bugfix files and place them in /path/to/mirror/folder/ on your local machine.

2、安装

放弃,./configure gnu,发现编译过不去

采用

./configure -noX11 intel

make install

并行

./configure -noX11 -mpi intel

直接make install会出错。打开config.h,把里面所有的mpif90都改成mpiifort,所有的mpicc都改成mpiicc,保存。然后再make install

(引自http://blog.csdn.net/rogerzhanglijie/article/details/8474463)

export DO_PARALLEL="mpirun -np 2"
make test



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