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Cythera

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wbf3ng

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Cythera(ÔÂÖ»À¶´ú·¢): ½ð±Ò+1, ¹ÄÀø½»Á÷ 2015-01-17 16:46:53
Cythera: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2015-01-18 09:55:24
ÏÈ×°mpi,ÔÙ°²gromacs

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2Â¥2015-01-17 13:07:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Cythera

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by wbf3ng at 2015-01-17 13:07:40
ÏÈ×°mpi,ÔÙ°²gromacs

ÎÒµÄgromacsÊÇ4.6.6-1°æ±¾µÄ£¬µ¥»ú°æµÄubuntuÈí¼þÖÐÐÄÓУ¬ÎÒÖ±½Ó°²×°ÁË¡£¿ÉÊDz¢ÐаæµÄgromacsÒªÊÖ¶¯±àÒë¡£ÎÒÊǰ´ÕÕÏÂÃæµÄ·½·¨ÅªµÄ¡£
ÏÂÃæ½«°²×°²¢ÐаæµÄGromacs.
£¨1£©×¼±¸¹¤×÷
a.°²×°gcc: sudo apt-get install gcc
b.°²×°g++: sudo apt-get install g++
c. °²×°gfortran: sudo apt-get install fort77¡£
d. °²×°lam-mpi:
ÏÂÔØ£ºwget http://www.lam-mpi.org/download/files/lam-7.1.4.tar.bz2
½âѹ£ºtar xvjf lam-7.1.4.tar.bz2
°²×°£º cd lam-7.1.4
          ./configure
         make
        make install
ÖÁ´Ë£¬°²×°²¢ÐаæGromacsµÄ×¼±¸¹¤×÷ÒÑÍê³É¡£·µ»ØgromacsµÄ½âѹĿ¼£º cd ../gromacs-xxx
(2) °²×°²¢ÐаæGromacs
     make clean
     ./configure --enable-mpi --program-suffix=_mpi
   make mdrun  £¨ÒòΪֻÓÐmdrunÐèÒª²¢ÐУ¬ËùÒÔ£¬Ö®ÐèÒªmake mdrun)
   sudo make install-mdrun.
Îҵݲװ²¢ÐаæGromacsµÄ×¼±¸¹¤×÷ÒÑÍê³É¡£¿ªÊ¼µÚ£¨2£©²½Ö®Ç°£¬Ëü˵¡°Òª·µ»Øgromacs½âѹĿ¼¡±£¬ÎÒ²»ÖªµÀgromacs½âѹÔÚÄÄÀÒòΪµ¥»ú°æµÄgromacsÊÇϵͳ×Ô¼º¾ÍÓеġ£Çó´óÉñÖ¸µã£¬ÎÒ¸Õ½Ó´¥£¬ËùÒÔÒ»Çϲ»Í¨¡£¡£¡£
3Â¥2015-01-18 10:14:35
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awaken2013

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4Â¥2015-01-20 00:24:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Cythera

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by wbf3ng at 2015-01-17 13:07:40
ÏÈ×°mpi,ÔÙ°²gromacs

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