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shiling1813

гæ (СÓÐÃûÆø)

[ÇóÖú] lammpsÖеÄfix nptÃüÁîÓúóѹǿ²»ÎªÁãµÄÔ­Òò£¿ ÒÑÓÐ1È˲ÎÓë

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       ÎÒ×î½üÔÚʹÓÃlammps¼ÆËã½ðÊôµÄ¼ôÇÐÄ£Á¿£¬ÏëÔÚxy·½ÏòÊ©¼Ó¼ôÇÐÓ¦±ä£¬²úÉúxy·½ÏòµÄ¼ôÇÐÓ¦Á¦£¬ÇÒÆäËüÎå¸ö·½Ïò£¨x¡¢y¡¢z¡¢xz¡¢zy·½Ïò£©µÄÓ¦Á¦ÎªÁ㣬´Ó¶ø¼ÆËãxy·½ÏòµÄ¼ôÇÐÄ£Á¿¡£¿ØÑ¹ÃüÁîʹÓõÄÊÇfix nptÃüÁî¡£
       Ϊʲô¼ÆËã³öÀ´µÄѹǿ»òÓ¦Á¦ÔÚÆäËüÎå¸ö·½Ïò£¨x¡¢y¡¢z¡¢xz¡¢zy·½Ïò£©²»ÎªÁ㣿
       ÎÒµÄinÎļþºÍÓ¦Á¦¼ÆËã½á¹ûÈçÏ£º
units                metal
boundary        p p p
atom_style        atomic
lattice                fcc 1

read_data   noreallrelax000lamyb.dat
change_box all triclinic

pair_style  eam/alloy
pair_coeff  * * nialre_djp.eam.alloy Ni Al Re

velocity    all create 0.5 49280 rot yes dist gaussian
thermo      1000
timestep    0.001
#fix         1 all nvt temp 0.5 0.5 0.1
fix         1 all npt temp 0.5 0.5 0.1 x 0.0 0.0 1 y 0.0 0.0 1 z 0.0 0.0 1 yz 0.0 0.0 1 xz 0.0 0.0 1 xy 0.0 0.0 1 couple none drag 1.0                                                                                          

compute            spa all stress/atom NULL
compute            spb all stress/atom thermo_temp
compute            spc all stress/atom NULL virial
compute     ppptem zhongjian reduce sum c_spb[1] c_spb[2] c_spb[3] c_spb[4] c_spb[5] c_spb[6]
compute     ppp zhongjian reduce sum c_spc[1] c_spc[2] c_spc[3] c_spc[4] c_spc[5] c_spc[6]

fix avt zhongjian ave/time 1 1000 10000 c_ppp
  • file tmp1.rdf mode vector
    fix avttem zhongjian ave/time 1 1000 10000 c_ppptem
  • file tmp2.rdf mode vector

    run             10000

    unfix 1
    fix         2 all npt temp 0.5 0.5 0.1 x 0.0 0.0 1 y 0.0 0.0 1 z 0.0 0.0 1 yz 0.0 0.0 1 xz 0.0 0.0 1 couple none drag 1.0

    label loopa
    variable        u loop 50

    change_box all xy delta 0.1219364 units box

    run                10000

    next            u
    jump in.lamstressnpt loopa


    tmp1.rdfÎļþÖеÄÓ¦Á¦¼ÆËã½á¹ûÈçÏ£º

    # Time-averaged data for fix avt
    # TimeStep Number-of-rows
    # Row c_ppp
    10000 6
    1 -23328.7
    2 -108325
    3 -23041.5
    4 -1066.45
    5 7104.27
    6 -11874
    20000 6
    1 -424350
    2 35272.4
    3 458826
    4 -107510
    5 -3254.15
    6 5063.74
    30000 6
    1 568412
    2 201561
    3 -427249
    4 2.29794e+06
    5 -873.69
    6 1600.17
    40000 6
    1 357465
    2 258743
    3 -154082
    4 2.55284e+06
    5 -2511.4
    6 3019.35
    50000 6
    1 141415
    2 221818
    3 -8094.18
    4 2.99189e+06
    5 -5015.37
    6 8539.99
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       ¡£
       ¡£
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    2Â¥2017-08-10 09:50:59
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    shiling1813

    гæ (СÓÐÃûÆø)

    Ëͺ컨һ¶ä
    ÒýÓûØÌû:
    2Â¥: Originally posted by iSimuLy at 2017-08-10 09:50:59
    ͳ¼ÆÆ½¾ù²ÅÓÐÒâÒ壬ѹÁ¦±¾ÉíÕÇÂä¾ÍºÜ´ó

    лл£¡
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    # Time-averaged data for fix avt
    # TimeStep Number-of-rows
    # Row c_ppp
    10000 6
    1 -23328.7
    2 -108325
    3 -23041.5
    4 -1066.45
    5 7104.27
    6 -11874
    20000 6
    1 -424350
    2 35272.4
    3 458826
    4 -107510
    5 -3254.15
    6 5063.74
    30000 6
    1 568412
    2 201561
    3 -427249
    4 2.29794e+06
    5 -873.69
    6 1600.17
    40000 6
    1 357465
    2 258743
    3 -154082
    4 2.55284e+06
    5 -2511.4
    6 3019.35
    50000 6
    1 141415
    2 221818
    3 -8094.18
    4 2.99189e+06
    5 -5015.37
    6 8539.99
       ¡£
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       ¡£
    3Â¥2017-08-10 13:24:19
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    iSimuLy

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    shiling1813: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú, ½â¾öÁËÎÒµÄÎÊÌâ 2017-08-11 13:35:26
    Õâ¸öƽ¾ù£¬ÊÇËùÓÐÔ­×ӵģ¬ÄãÕâÊÇËãµÄʲô£¬stress/atom?

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    shiling1813

    гæ (СÓÐÃûÆø)

    ÒýÓûØÌû:
    4Â¥: Originally posted by iSimuLy at 2017-08-10 21:56:35
    Õâ¸öƽ¾ù£¬ÊÇËùÓÐÔ­×ӵģ¬ÄãÕâÊÇËãµÄʲô£¬stress/atom?

    ¸Ð¾õÄã¶Ô¶¨Ò岻̫Àí½â£¬ÐèÒªºÃºÃѧϰÏ»ù´¡ÖªÊ¶Ñ½

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    ÁíÍ⣬ÔÙÎʸöÎÊÌ⣺´ÓÎҵļÆËã½á¹û¿´£¬nptÃüÁî¿ØÑ¹ºó£¬ÆäËüÎå¸ö·½Ïò£¨°üÀ¨¶¯ÄÜÏîµÄ£©Ó¦Á¦µÄÊä³ö½á¹û¿ÉÒÔ½Ó½üÁ㣻¶ø£¨²»°üÀ¨¶¯ÄÜÏîµÄ£©Ó¦Á¦µÄÊä³ö½á¹û²»ÄܽӽüÁã¡£ÕâÊÇΪʲô£¿
    £¨°üÀ¨¶¯ÄÜÏîµÄ£©Ó¦Á¦µÄÊä³ö½á¹ûÈçÏ£º
    # Time-averaged data for fix avttem
    # TimeStep Number-of-rows
    # Row c_ppptem
    10000 6
    1 70.5359
    2 68.5396
    3 71.3667
    4 1.67524
    5 0.703051
    6 1.42924
    20000 6
    1 20.9834
    2 66.5369
    3 67.3381
    4 4.24172e+07
    5 -0.684267
    6 0.38628
    30000 6
    1 27.1811
    2 75.2281
    3 67.9913
    4 8.53567e+07
    5 -0.400147
    6 0.873144

    £¨²»°üÀ¨¶¯ÄÜÏîµÄ£©Ó¦Á¦µÄÊä³ö½á¹û£º
    # Time-averaged data for fix avt
    # TimeStep Number-of-rows
    # Row c_ppp
    10000 6
    1 497893
    2 500057
    3 493104
    4 3157.48
    5 -2380.42
    6 389.928
    20000 6
    1 947148
    2 282209
    3 263951
    4 4.24208e+07
    5 -1603.51
    6 414.441
    30000 6
    1 1.14449e+06
    2 183360
    3 154346
    4 8.53597e+07
    5 3022.89
    6 -75.536
       ¡£
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    5Â¥2017-08-11 13:35:21
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    shiling1813

    гæ (СÓÐÃûÆø)

    ÒýÓûØÌû:
    5Â¥: Originally posted by shiling1813 at 2017-08-11 13:35:21
    лл£¡»ù±¾½â¾öÁËÎÒµÄÎÊÌâ¡£¿´À´ÎÒÐèÒª¿´¿´Í³¼Æ»ù´¡ÀíÂÛ¡£
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    6Â¥2017-08-11 13:39:20
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    zhaijianhui

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    ÇëÎÊһϣ¬compute            spb all stress/atom thermo_temp ÖÐthermo_temp±íʾʲôÒâ˼£¿Õâ¸öÃüÁîºÍNULLÓÐÊ²Ã´Çø±ð£¿
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    7Â¥2017-08-13 22:44:40
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    shiling1813

    гæ (СÓÐÃûÆø)

    ÒýÓûØÌû:
    7Â¥: Originally posted by zhaijianhui at 2017-08-13 22:44:40
    ÇëÎÊһϣ¬compute            spb all stress/atom thermo_temp ÖÐthermo_temp±íʾʲôÒâ˼£¿Õâ¸öÃüÁîºÍNULLÓÐÊ²Ã´Çø±ð£¿
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    thermo_temp±íʾlammpsÈí¼þĬÈϵİüÀ¨Î¶ȶ¯ÄÜÏîµÄ¼ÆËãÃüÁîµÄÃû×Ö¡£ÔÚÎÒ¿´À´£¬Õâ¸öÃüÁîºÍNULLÇø±ðÔÚÓÚ°üÀ¨Î¶ȶ¯ÄÜÏî¡£²»ÖªµÀÎÒÀí½âµÄÕýÈ··ñ£¬Ï£ÍûÒ²ÄܰﵽÄã¡£
    8Â¥2017-08-21 22:05:59
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    zhaijianhui

    Ìú¸Ëľ³æ (ÕýʽдÊÖ)

    ÒýÓûØÌû:
    8Â¥: Originally posted by shiling1813 at 2017-08-21 22:05:59
    thermo_temp±íʾlammpsÈí¼þĬÈϵİüÀ¨Î¶ȶ¯ÄÜÏîµÄ¼ÆËãÃüÁîµÄÃû×Ö¡£ÔÚÎÒ¿´À´£¬Õâ¸öÃüÁîºÍNULLÇø±ðÔÚÓÚ°üÀ¨Î¶ȶ¯ÄÜÏî¡£²»ÖªµÀÎÒÀí½âµÄÕýÈ··ñ£¬Ï£ÍûÒ²ÄܰﵽÄã¡£...

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