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mikejwg

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] Lammps-2016°æ±¾ÔÚ·þÎñÆ÷£¨ÐéÄâ»ú£©ÉÏÈçºÎ±àÒë ÒÑÓÐ1È˲ÎÓë

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Y224365

ľ³æ (СÓÐÃûÆø)

lammps±àÒë²½Ö裺Ê×ÏÈÁ˽âÄãLinuxϵͳµÄÄںˣ¬Ñ¡ÔñºÏÊʵIJ¢Ðа汾£»µÚ¶þ²½°²×°fftwºÍmpi£»µÚÈý²½±àÒëÄãÐèÒªµÄ¿âº¯Êý£¬×îºó±àÒëµÃµ½ÔËÐÐÈí¼þ¡£

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2Â¥2016-10-28 11:09:17
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mikejwg

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by Y224365 at 2016-10-28 11:09:17
lammps±àÒë²½Ö裺Ê×ÏÈÁ˽âÄãLinuxϵͳµÄÄںˣ¬Ñ¡ÔñºÏÊʵIJ¢Ðа汾£»µÚ¶þ²½°²×°fftwºÍmpi£»µÚÈý²½±àÒëÄãÐèÒªµÄ¿âº¯Êý£¬×îºó±àÒëµÃµ½ÔËÐÐÈí¼þ¡£

лл£¬Ç°¼¸ÌìMpiºÍfftwÒѾ­°²×°³É¹¦ÁË£¬Ö»ÊÇÐÞ¸Ä makefile.mpiÕâ¸öÎļþµÄʱºò£¬Ã»ÓаÑÎÕ£¬µ¼Ö make mpi³ö´í£¬ÎÞ·¨Éú³É lmp_mpi¡£
3Â¥2016-10-28 16:46:43
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mikejwg

½ð³æ (СÓÐÃûÆø)

#MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1  -I/home/hp/bin/mpich3/include
MPI_PATH = -L/home/hp/bin/mpich3/lib
MPI_LIB = -lmpich -lmpl -lpthread       
#MPI_PATH =
#MPI_LIB =       

# FFT library
# see discussion in Section 2.2 (step 6) of manual
# can be left blank to use provided KISS FFT library
# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library

FFT_INC = -DFFT_FFTW3  -I/home/hp/bin/fftw3/include           
FFT_PATH = -L/home/hp/bin/fftw3/lib
FFT_LIB = -lfftw3f       

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fft3d.o£ºÔÚº¯Êý¡®fft_3d¡¯ÖУº
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:151£º¶Ô¡®fftw_execute_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:214£º¶Ô¡®fftw_execute_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:277£º¶Ô¡®fftw_execute_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
fft3d.o£ºÔÚº¯Êý¡®fft_3d_create_plan¡¯ÖУº
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:855£º¶Ô¡®fftw_plan_many_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:860£º¶Ô¡®fftw_plan_many_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:865£º¶Ô¡®fftw_plan_many_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:870£º¶Ô¡®fftw_plan_many_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:875£º¶Ô¡®fftw_plan_many_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
fft3d.o:/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:880: more undefined references to `fftw_plan_many_dft' follow
fft3d.o£ºÔÚº¯Êý¡®fft_3d_destroy_plan¡¯ÖУº
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:987£º¶Ô¡®fftw_destroy_plan¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:988£º¶Ô¡®fftw_destroy_plan¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:989£º¶Ô¡®fftw_destroy_plan¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:990£º¶Ô¡®fftw_destroy_plan¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:991£º¶Ô¡®fftw_destroy_plan¡¯Î´¶¨ÒåµÄÒýÓÃ
fft3d.o:/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:992: more undefined references to `fftw_destroy_plan' follow
fft3d.o£ºÔÚº¯Êý¡®fft_1d_only¡¯ÖУº
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:1218£º¶Ô¡®fftw_execute_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:1223£º¶Ô¡®fftw_execute_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:1228£º¶Ô¡®fftw_execute_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:1218£º¶Ô¡®fftw_execute_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:1223£º¶Ô¡®fftw_execute_dft¡¯Î´¶¨ÒåµÄÒýÓÃ
fft3d.o:/home/hp/lammps/lammps-10Aug15/src/Obj_mpi/../fft3d.cpp:1228: more undefined references to `fftw_execute_dft' follow
collect2: error: ld returned 1 exit status
make[1]: *** [../lmp_mpi] ´íÎó 1
make[1]: À뿪Ŀ¼¡°/home/hp/lammps/lammps-10Aug15/src/Obj_mpi¡±
make: *** [mpi] ´íÎó 2
4Â¥2016-11-01 14:12:11
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mikejwg

½ð³æ (СÓÐÃûÆø)

Èç¹û²»ÓÃfftw3, Ò²¾ÍÊÇ
FFT_INC = -DFFT_NONE  -I/home/hp/bin/fftw3/include            
FFT_PATH = -L/home/hp/bin/fftw3/lib
FFT_LIB = -lfftw3f        

¾ÍÄܱàÒëͨ¹ý£¡²»ÖªµÀFFTÉèÖÃÔÚÄÄÀï³öÁËÎÊÌâ¡£
5Â¥2016-11-01 14:38:18
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mikejwg

½ð³æ (СÓÐÃûÆø)

¡ï
abinitio: ½ð±Ò+1, ¹ÄÀø·ÖÏí½â¾öÎÊÌâ¾­Ñé 2016-11-02 08:14:42
¸ÄÓÃfftw 2.1.5°æ±¾£¬¿ÉÒÔͨ¹ý£¡£¡£¡
6Â¥2016-11-01 15:02:02
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mengfan

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

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ÄãÈ¥ÕâÀï¿´¿´£¬ÓÃÕâ¸öÓ¦¸ÃÒ»´ÎÄܸ㶨¡£ÃüÁîÊÇÕë¶ÔLinux MintµÄ£¬¿ÉÒÔ°´ÐøÐÞ¸ÄÔÙ±àÒë
https://gist.github.com/kparrish/5731874
Install a parallel version of lammps on ubuntu based systems.
XeTaL
7Â¥2016-11-18 12:35:36
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scienceLI

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by mikejwg at 2016-11-01 14:12:11
#MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1  -I/home/hp/bin/mpich3/include
MPI_PATH = -L/home/hp/bin/mpich3/lib
MPI_LIB = -lmpich - ...

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