首先安裝單精確度(single precision)版本:
- wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.7.tar.gz
- md5sum gromacs-4.6.7.tar.gz
6d7f7113a39a9dbd91afec2237188d91 gromacs-4.6.7.tar.gz - tar zxf gromacs-4.6.7.tar.gz && cd gromacs-4.6.7
- mkdir build && cd build
- cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gromacs-4.6.7 -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
- make -j 12 >& make.single.log &
- make check
- sudo make install
- cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gromacs-4.6.7 -DGMX_DOUBLE=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_DEFAULT_SUFFIX=ON
- make -j 12 >& make.double.log &
- make check
- sudo make install
要開始跑GROMACS的時候,記得要先跟系統說GROMACS安裝在哪邊:
- source /opt/gromacs-4.6.7/bin/GMXRC
- ldd `which mdrun`
libgmxpreprocess.so.8 => /opt/gromacs-4.6.7/bin/../lib/libgmxpreprocess.so.8 (0x00007f16e8528000)
libmd.so.8 => /opt/gromacs-4.6.7/bin/../lib/libmd.so.8 (0x00007f16e7df1000)
libgmx.so.8 => /opt/gromacs-4.6.7/bin/../lib/libgmx.so.8 (0x00007f16e769a000)
...... - ldd `which mdrun_d`
libgmxpreprocess_d.so.8 => /opt/gromacs-4.6.7/bin/../lib/libgmxpreprocess_d.so.8 (0x00007f027bf00000)
libmd_d.so.8 => /opt/gromacs-4.6.7/bin/../lib/libmd_d.so.8 (0x00007f027b866000)
libgmx_d.so.8 => /opt/gromacs-4.6.7/bin/../lib/libgmx_d.so.8 (0x00007f027b143000)
......
- gcc (Debian 4.7.2-5) 4.7.2
- cmake version 2.8.9
- GNU Make 3.81
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