ubuntu 16.04 install HooMD (install conda)

1. 設定conda環境變數
$ sudo vi ~/.bashrc

最後一行加入
export PATH="/home/chiustin/anaconda3/bin:$PATH"
$ sudo vi /etc/profile

最後一行加入

export PATH="/home/chiustin/anaconda3/bin:$PATH"

$ source /etc/profile

2. 安裝

$ conda config --add channels conda-forge

$ conda install hoomd

3. 更新(如果已經有安裝)

$ conda update hoomd

4. 編譯

$ conda install sphinx git mpich2 numpy cmake pkg-config sqlite

$ export SOFTWARE_ROOT=/path/to/prefix

$ git clone --recursive https://bitbucket.org/glotzer/hoomd-blue

$ cd hoomd-blue

$ mkdir build

$ cd build

$ cmake ../ -DCMAKE_INSTALL_PREFIX=${SOFTWARE_ROOT}/lib/python

$ cmake ../ -DCMAKE_INSTALL_PREFIX=${SOFTWARE_ROOT}/lib/python -DCMAKE_CXX_FLAGS=-march=native -DCMAKE_C_FLAGS=-march=native -DENABLE_CUDA=ON -DENABLE_MPI=ON

$ make -j4

$ make test

$ sudo make install (要加sudo 否則會fail)

$ export PYTHONPATH=$PYTHONPATH:${SOFTWARE_ROOT}/lib/python

5. HOOMD-blue example scripts
$ git clone https://bitbucket.org/glotzer/hoomd-examples.git 

$ cd hoomd-examples 

$ jupyter notebook

參考

https://bitbucket.org/glotzer/hoomd-examples