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zhangguangping

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[×ÊÔ´] Gromacs 4.5.5°²×°¼Ç¼

1±àÒëfftwµ¥Ë«¾«¶È°æ(fftwµÄ¾«¶È°æ±¾ÒªÓëGromacs±£³ÖÒ»ÖÂ)(http://www.fftw.org/download.html)
     tar  zxvf  fftw-3.3.2.tar.gz
     cd fftw-3.3.2.tar.gz
µ¥¾«¶È°æ±¾
   ./configure --enable-float --enable-mpi --enable-sse --enable-shared --prefix=/usr/local/software/fftw-3.3.2
     make
     make install
    Ë«¾«¶È°æ±¾
    ./configure --enable-sse --enable-mpi --enable-shared
        --prefix=/usr/local/software/fftw-3.3.2
       make
       make install

ÉèÖÃfftw»·¾³±äÁ¿
     export CPPFLAGS=¡±-I/home/fftw-3.1.2/include¡±
     export LDFLAGS=¡±-L/home/fftw-3.1.2/lib¡±


2.±àÒëGromacs

ÀûÓÃfftw±àÒë
./configure --prefix=/usr/local/software/gromacs-4.5.5 --enable-shared --with-fft=fftw3 --enable-mpi --disable-gcc41-check

ÀûÓÃmkl±àÒ룬ËÙ¶ÈÉÔ¿ì
./configure --prefix=/usr/local/software/gromacs-4.5.5 CC=mpicc F77=mpif90 --enable-shared --with-fft=mkl LIBS="-L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_lapack -lmkl_core -lmkl_em64t -lguide ¨Clpthread" --enable-mpi --disable-gcc41-check

×¢£º--disable-gcc41-checkÊÇÒòΪCÓïÑÔ±àÒë²ÉÓÃÁËgcc²¢ÇÒÊÇ4.1.2°æ±¾£¬gromacsÌáʾ¸Ã°æ±¾¶ÔÓڸ߼¶ÓÅ»¯¿ÉÄÜ»áÓÐbug,ËùÒÔ¿ÉÒÔÓÃÕâ¸öÑ¡Ï¼ÌÐøÊ¹ÓÃ4.1.2°æ±¾£¬»òÕßÑ¡Ôñ±ðµÄC±àÒëÆ÷
make
make mdrun
make install
make install-mdrun

»·¾³ÉèÖãº
дÈëÓû§bash
source /usr/local/software/gromacs-4.5.5/bin/GMXRC

×¢Ò⣺ÐÞ¸Ä

     export CPPFLAGS=¡±-I/usr/local/software/fftw-3.3.2/include¡±
     export LDFLAGS=¡±-L/usr/local/software/fftw-3.3.2/lib¡±

[ Last edited by zhangguangping on 2014-3-15 at 00:53 ]
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ÊÕ²ØÌù gromacs GROMACS

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xiangkes

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5Â¥2014-01-05 14:14:41
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zhangguangping

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ÒýÓûØÌû:
5Â¥: Originally posted by xiangkes at 2014-01-05 14:14:41
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