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4Â¥2008-12-04 17:18:14
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xuefei06

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Originally posted by zzhwise at 2008-12-2 01:16:
¼±ÇóÔÚintel q6600 fedroa10 ϰ²×°²¢ÐÐgromacsµÄ°²×°²½Ö裡
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5Â¥2008-12-04 22:46:37
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zzhwise

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6Â¥2008-12-05 11:10:37
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7Â¥2008-12-05 16:19:02
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xuefei06

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ÒýÓûØÌû:
Originally posted by zzhwise at 2008-12-5 11:10:
ÎÒÓöµ½µÄÊǰ²×°lammpiʱÔÙ°²×°gromacs˵c++±àÒëÆ÷²»Ö§³Ö
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ÄãÊÇûÓÐ×°FFTW£¬Äã¿ÉÒÔϸöFFTW-3µÄ°æ±¾£¬°²×°ÈçÏ£º
#cd fftw-3.1.2

#./configure CC=gcc CXX=g++ FC=f77 --prefix=path(ÄãµÄ°²×°Â·¾¶)/fftw3  --enable-mpi --enable-float

#make
#make install

È»ºó°²×°gromacs
#cd gromacs-3.3.3
#export CPPFLAGS=-I/path(ÄãÉÏÃæ°²×°fftwµÄ·¾¶)/fftw3/include
#export LDFLAGS=-L/path(ÄãÉÏÃæ°²×°fftwµÄ·¾¶)//fftw3/lib

#./configure --prefix=/path£¨gromacsµÄ°²×°Â·¾¶£©/gromacs3  --enable-mpi  --without-x --with-fft=fftw3
#make
#make install


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[ Last edited by xuefei06 on 2008-12-5 at 16:33 ]
8Â¥2008-12-05 16:31:58
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zzhwise

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9Â¥2008-12-06 12:18:47
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guolu

ÒýÓûØÌû:
Originally posted by xuefei06 at 2008-12-5 16:31:



ÄãÊÇûÓÐ×°FFTW£¬Äã¿ÉÒÔϸöFFTW-3µÄ°æ±¾£¬°²×°ÈçÏ£º
#cd fftw-3.1.2

#./configure CC=gcc CXX=g++ FC=f77 --prefix=path(ÄãµÄ°²×°Â·¾¶)/fftw3  --enable-mpi --enable-float

#make
#make install ...

ÄãºÃ ´óÏÀ ÎÒ°´ÕÕÄã˵µÄ·½·¨ °²×°FFTWûÓÐÒì³£ µ«ÔÚ°²×°gromacsʱ ÔÚmakeÕâÒ»²½³öÁË´íÎó ´íÎóÌáʾ
checking dependency style of cc... gcc3
checking for mpxlc... no
checking for mpicc... no
checking for mpcc... no
checking for hcc... no
checking whether the MPI cc command works... configure: error: Cannot compile and link MPI code with cc


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