Lammps install for Mac

1. Homebrew

安裝:
https://lammps.sandia.gov/doc/Install_mac.html

過程中:
執行brew tap homebrew/science會發生
Error: homebrew/science was deprecated. This tap is now empty as all its formulae were migrated.

https://github.com/Homebrew/homebrew-science
解決
brew tap brewsci/science

https://github.com/nest/nest-simulator/issues/916

因為homebrew已經把science給移除了，只剩單核心可以安裝
$ brew install lammps
下面的mpi無法安裝
$ brew install lammps --with-mpi   # mpi support

安裝完:
cd /usr/local/share/lammps/examples/flow
or /usr/local/Cellar/lammps/2018-12-12_1/share/lammps/examples/flow
lmp_serial -in in.shear
lmp_mpi -in in.flow.pois

https://lammps.sandia.gov/doc/Run_basics.html

解除安裝
brew uninstall lammps --force

安裝moltemplate
$ cd /usr/local/Cellar/lammps/2018-12-12_1/share/lammps/tools/moltemplate
$ python3 -m venv venv
$ source venv/bin/activate
$ pip install .
$ vi ~/.bash_profile
export PATH="$PATH:/usr/local/Cellar/lammps/2018-12-12_1/share/lammps/tool    s/moltemplate/moltemplate"
export PATH="$PATH:/usr/local/Cellar/lammps/2018-12-12_1/share/lammps/tool    s/moltemplate/moltemplate/scripts"
$ source ~/.bash_profile

2. tarball

另外可以參考
https://biophyenvpol.wordpress.com/2014/11/11/build-lammps-on-mac-and-deepthought-using-intel-compilers/
https://qiita.com/modokinger/items/70b66d694eb5f99d04c4
https://blog.csdn.net/majia_1990/article/details/43566759
https://poissondd.wordpress.com/2015/08/06/lammps%E3%82%92macosx%E3%81%AB%E3%82%A4%E3%83%B3%E3%82%B9%E3%83%88%E3%83%BC%E3%83%AB%E3%81%97%E3%81%9F%E3%80%80%E3%81%9D%E3%81%AE%EF%BC%92%E3%80%82%EF%BC%88serial%E6%88%90%E5%8A%9F%E7%B7%A8%EF%BC%89/