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gkf¸ß: ½ð±Ò+4 2013-08-26 09:38:34
gongyiweimu: ½ð±Ò+10, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ллÀ²£¬ÒªÊÇÔçÒ»Äê¾ÍºÃ 2013-08-27 18:05:52
gkf¸ß: ½ð±Ò+4 2013-08-26 09:38:34
gongyiweimu: ½ð±Ò+10, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ллÀ²£¬ÒªÊÇÔçÒ»Äê¾ÍºÃ 2013-08-27 18:05:52
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Äã¿ÉÒÔ°´ÕÕÏÂÃæÕâ¸ö˵Ã÷À´½øÐа²×°£¬µ«ÊÇÒª¸ù¾ÝÄã×Ô¼ºµÄ»úÆ÷»·¾³×öЩ¸Ä¶¯£¬²½ÖèÆäʵ¾ÍÁ½²½£¬cmake²úÉúmakefileÎļþ£¬È»ºóÔÙmake¼´¿É¡£ Compilation with cmake ====================== With cmake, the build is done in a separate directory from the source. 1. Make a build directory (typically GMIN/bin/build). 2. From within that directory, tell cmake what to compile $ cmake /path/to/source 3. Build GMIN using the automatically generated Makefile $ make -j The -j flag does the compilation in parallel Changing options ---------------- You can use the in-terminal gui ccmake to adjust all compilation options. This includes which target executables to make (e.g. amber, charmm) From whithin the build directory $ ccmake . You may need to redo the cmake setup $ cmake . choosing the fortran compiler ----------------------------- To select the portland group fortran compiler the cmake build command is modified like $ FC=pgf90 cmake /path/to/source/ Compiling with MPI ------------------ The MPI compilation with cmake currently only works with pgi (I think). The command to build with MPI is a bit daft, but this is what works. You need to specify the mpi compiler, you need to turn on the MPI precompiler flag (this really aught to be done automatically), and you need to tell cmake which mpi compiler to use (becuase they are all called mpif90). $ FC=mpif90 cmake /path/to/source/ -DWITH_MPI=true -DCOMPILER_SWITCH=pgi |
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