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shiling1813新虫 (小有名气)
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[求助]
为什么我计算的均方根位移不增加？已有1人参与
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大家好！ 问个问题：为什么我计算的均方根位移不增加？ 我计算的是块体金属Ir在300 K时的均方根位移，使用lammps中的 “compute msd all msd com yes”命令，发现均方根位移不随时间增加，而是随时间周期性震荡。这是什么原因呢？ 我的in文件和log文件结果如下： units metal boundary p p p atom_style atomic lattice fcc 1 read_data irrh0 change_box all triclinic pair_style eam/fs pair_coeff * * lmpdensity20bei10001hang.eam.fs Ir Rh velocity all create 300 49280 rot yes dist gaussian thermo 1000 timestep 0.001 fix 1 all npt temp 300 300 0.1 x 0.0 0.0 0.5 y 0.0 0.0 0.5 z 0.0 0.0 0.5 yz 0.0 0.0 0.5 xz 0.0 0.0 0.5 xy 0.0 0.0 0.5 couple none drag 1.0 run 10000 compute msd all msd com yes variable twopoint equal c_msd[4]/4/(step*dt+0.001*10000) fix 9 all vector 10 c_msd[4] variable fitslope equal slope(f_9)/4/(10*dt) thermo_style custom step temp c_msd[1] c_msd[2] c_msd[3] c_msd[4] v_twopoint v_fitslope run 100000 log文件结果（具体log文件见附件）： Step Temp msd[1] msd[2] msd[3] msd[4] twopoint fitslope 10000 301.89843 2.8290524e-30 2.5890064e-28 6.3875821e-32 2.6179357e-28 3.2724196e-30 2.5e+21 11000 297.42552 0.0056587552 0.0054356323 0.0050417289 0.016136116 0.00019209662 0.0077686093 12000 301.84951 0.0060977739 0.0049348668 0.0052455045 0.016278145 0.00018497892 0.0040012759 13000 300.04116 0.0070037489 0.0048961463 0.0052273452 0.01712724 0.00018616566 0.0026591218 14000 298.23623 0.0079874161 0.0056067162 0.0054528389 0.019046971 0.00019840595 0.00206093 15000 299.69843 0.0062998502 0.0049096236 0.0053625497 0.016572024 0.00016572024 0.0016898664 16000 300.07968 0.0056144742 0.0052758157 0.0047723182 0.015662608 0.000150602 0.0013932409 17000 301.45262 0.0079681822 0.0052612288 0.0050407475 0.018270158 0.00016916813 0.0011904743 18000 301.80347 0.0060978238 0.004971777 0.0051563989 0.016226 0.000144875 0.0010402451 19000 301.66477 0.0072145951 0.0054426425 0.005095153 0.017752391 0.00015303785 0.00092011832 20000 299.61863 0.007698821 0.0052012635 0.0054214609 0.018321545 0.00015267955 0.00083398482 21000 300.68272 0.0063881825 0.0051862235 0.0054230375 0.016997444 0.00013707616 0.00076503599 22000 298.83271 0.0047736189 0.0053384006 0.0049477729 0.015059792 0.00011765463 0.00069937582 23000 300.45892 0.0056389628 0.0050950377 0.0049827681 0.015716769 0.00011906643 0.00064221439 24000 303.62227 0.007398674 0.0049974266 0.0052721434 0.017668244 0.00012991356 0.0005965328 25000 299.84307 0.0061494073 0.0054771373 0.0049857567 0.016612301 0.0001186593 0.00055533919 26000 301.55517 0.007299623 0.0051771214 0.0052031874 0.017679932 0.0001227773 0.00052056641 27000 298.26732 0.0069209022 0.0055738288 0.0056839288 0.01817866 0.00012282878 0.00049250409 28000 300.08814 0.0062397018 0.0052447814 0.005098513 0.016582996 0.00010909866 0.00046449839 29000 300.14209 0.006982715 0.00503399 0.0050015016 0.017018207 0.00010909107 0.00043842533 30000 300.75248 0.0055341589 0.0055658925 0.0053996513 0.016499703 0.00010312314 0.00041711989 31000 296.53093 0.0061001289 0.0050080568 0.0048483889 0.015956575 9.7296186e-05 0.00039695961 32000 299.87248 0.0073760041 0.0050354061 0.0050429774 0.017454388 0.00010389516 0.0003791721 33000 299.66484 0.0073484239 0.0053788324 0.0057623046 0.018489561 0.00010749745 0.00036459916 34000 300.07601 0.0049186558 0.0051259282 0.0052348453 0.015279429 8.6814939e-05 0.00034930673 35000 299.87286 0.0064086615 0.0061884715 0.004877802 0.017474935 9.7082973e-05 0.00033460758 36000 299.84434 0.0066646094 0.0048294909 0.0053159849 0.016810085 9.1359159e-05 0.00032165627 37000 297.91899 0.0061680714 0.0050030814 0.004837319 0.016008472 8.5151446e-05 0.00030928358 38000 300.91479 0.0071706309 0.0054941004 0.0049346768 0.017599408 9.1663584e-05 0.00029844342 39000 300.44247 0.0078278338 0.005059229 0.0054810804 0.018368143 9.3715016e-05 0.00028909774 40000 301.09965 0.005983152 0.0057060163 0.0052567033 0.016945872 8.4729358e-05 0.00027969696 41000 301.70082 0.005213601 0.0049187698 0.004959821 0.015092192 7.3981333e-05 0.00027014223 42000 301.19422 0.0054678732 0.004984567 0.005088072 0.015540512 7.4714001e-05 0.00026132728 43000 300.91401 0.0052599669 0.0051724485 0.0048738762 0.015306292 7.2199489e-05 0.00025320055 44000 302.05789 0.0070400607 0.0048502342 0.0050042656 0.01689456 7.8215558e-05 0.00024557821 45000 298.97062 0.007746407 0.0050231401 0.0056500479 0.018419595 8.3725432e-05 0.0002390822 46000 300.05007 0.0051977939 0.0055103185 0.0055031092 0.016211222 7.2371525e-05 0.00023282463 47000 299.4236 0.0048297706 0.0047548567 0.0048374515 0.014422079 6.3254732e-05 0.00022611616 48000 301.05959 0.0062508005 0.0056532827 0.0053117831 0.017215866 7.420632e-05 0.00021994267 49000 298.22135 0.0055343483 0.0050281565 0.0048554094 0.015417914 6.5330145e-05 0.00021424059 50000 300.80348 0.0064247985 0.0048178211 0.0050688606 0.01631148 6.7964501e-05 0.00020867841 51000 296.95482 0.0075531567 0.0057532794 0.0059831052 0.019289541 7.9055497e-05 0.00020409138 52000 300.04882 0.0057057603 0.0049493562 0.0057273017 0.016382418 6.6058138e-05 0.00019960339 53000 304.99884 0.0057889852 0.0052041512 0.0051179738 0.01611111 6.3932977e-05 0.00019475509 54000 300.80813 0.0062859607 0.0053011765 0.0050725702 0.016659707 6.5076982e-05 0.00019031833 55000 300.25049 0.0088046465 0.0051237551 0.0050964652 0.019024867 7.3172564e-05 0.00018609576 56000 300.91853 0.0067657153 0.0054476446 0.004765334 0.016978694 6.4313234e-05 0.00018195944 57000 298.92289 0.0070387719 0.005045254 0.0052889377 0.017372964 6.4824491e-05 0.00017829227 58000 302.3328 0.0059156097 0.0050074463 0.0058129192 0.016735975 6.1529321e-05 0.00017477277 59000 303.56617 0.005638244 0.0051978321 0.0048559013 0.015691977 5.685499e-05 0.00017103567 60000 298.85958 0.0063556119 0.0053571167 0.0049554058 0.016668134 5.9529051e-05 0.00016740028 61000 298.97054 0.0056809854 0.0054287363 0.0051406352 0.016250357 5.7219567e-05 0.00016403003 62000 299.8487 0.0060650946 0.0053198497 0.0049653914 0.016350336 5.6771999e-05 0.00016078662 63000 298.79745 0.0072017075 0.0050468402 0.0053879308 0.017636479 6.0398899e-05 0.00015779035 64000 298.52725 0.0065339645 0.0052869974 0.0060880706 0.017909033 6.0503488e-05 0.00015510154 65000 299.0601 0.0048691658 0.0049442197 0.0053330828 0.015146468 5.0488228e-05 0.00015223456 66000 304.27773 0.005227859 0.0047804533 0.0047017478 0.01471006 4.8388356e-05 0.00014928503 67000 298.60406 0.0055386438 0.0050697796 0.0051916612 0.015800085 5.1298976e-05 0.00014665091 68000 294.77097 0.0068714679 0.0048023858 0.0051835387 0.016857392 5.4030104e-05 0.00014400882 69000 301.01698 0.0071880926 0.0052064358 0.0051995217 0.01759405 5.5677374e-05 0.00014154834 70000 297.98589 0.0070270906 0.0050506417 0.0058015154 0.017879248 5.5872649e-05 0.00013938726 71000 299.43637 0.006461771 0.0049475992 0.005186069 0.016595439 5.1220491e-05 0.00013706437 72000 298.46606 0.0073150955 0.005392429 0.0049643888 0.017671913 5.3877784e-05 0.00013475848 73000 301.59174 0.0058575857 0.004875961 0.0049376851 0.015671232 4.7202505e-05 0.00013263855 74000 302.43501 0.0055100482 0.0048817303 0.0049516749 0.015343453 4.566504e-05 0.00013043447 75000 299.22423 0.0068288818 0.0055293058 0.0051719773 0.017530165 5.1559309e-05 0.00012844652 76000 297.28429 0.007069468 0.005203601 0.0056469038 0.017919973 5.2092944e-05 0.00012662826 77000 297.08123 0.0061076845 0.0053248595 0.0055070034 0.016939547 4.867686e-05 0.00012475979 78000 301.02881 0.0057644528 0.0047521723 0.0049413534 0.015457978 4.3914712e-05 0.00012291269 79000 299.15898 0.0065242747 0.0048221239 0.005114398 0.016460797 4.6238192e-05 0.00012113719 80000 299.17317 0.0056670981 0.0056201812 0.0048883185 0.016175598 4.4932216e-05 0.00011933602 81000 295.82973 0.0077252212 0.0045996787 0.0050737996 0.017398699 4.7798625e-05 0.00011769021 82000 297.61492 0.0073337206 0.0050115039 0.005623591 0.017968815 4.8828303e-05 0.0001161671 83000 301.18737 0.0064195266 0.0051314681 0.0052360076 0.016787002 4.512635e-05 0.00011465058 84000 297.58204 0.0064266142 0.00470375 0.0047966194 0.015926984 4.2358999e-05 0.00011305679 85000 301.92668 0.0066293484 0.00564057 0.0050907555 0.017360674 4.5685984e-05 0.00011161073 86000 298.97242 0.0051731846 0.0049469084 0.0046981204 0.014818214 3.8589098e-05 0.0001101049 87000 299.56973 0.0067744293 0.0047183529 0.0051869596 0.016679742 4.2989025e-05 0.00010863311 88000 300.18744 0.0076201293 0.0053130539 0.0060045202 0.018937703 4.8310468e-05 0.00010736296 89000 302.77351 0.0053788508 0.0050013357 0.0055387726 0.015918959 4.0199392e-05 0.00010603751 90000 300.82973 0.0054375773 0.0054304414 0.0051943992 0.016062418 4.0156045e-05 0.00010464501 91000 299.99311 0.0076417013 0.005178455 0.0053530656 0.018173222 4.4983223e-05 0.00010338704 92000 302.04881 0.005428566 0.0048461922 0.0046507396 0.014925498 3.6582102e-05 0.00010207711 93000 298.95524 0.0068301059 0.0056344797 0.0049680145 0.0174326 4.2312136e-05 0.00010079171 94000 295.46411 0.0072494516 0.0051635885 0.0054999338 0.017912974 4.3060033e-05 9.9674907e-05 95000 299.81099 0.0054141667 0.0049052212 0.0055957441 0.015915132 3.7893171e-05 9.853555e-05 96000 297.71331 0.005077124 0.0053964101 0.0049655797 0.015439114 3.6413004e-05 9.7375386e-05 97000 300.63632 0.0078719911 0.00520438 0.0054411566 0.018517528 4.3265252e-05 9.6264624e-05 98000 298.97708 0.0047826843 0.0052480462 0.004992146 0.015022876 3.4775177e-05 9.5129667e-05 99000 295.7821 0.0060173991 0.0049712524 0.0052657476 0.016254399 3.7280732e-05 9.4004765e-05 100000 299.60525 0.0075057344 0.0050236901 0.005305359 0.017834784 4.0533599e-05 9.2971842e-05 101000 298.74362 0.006510655 0.0053273215 0.005400958 0.017238934 3.8826429e-05 9.2000182e-05 102000 302.35778 0.0046330963 0.0048327217 0.0049176211 0.014383439 3.2105891e-05 9.0958877e-05 103000 300.93311 0.0051896854 0.0049992797 0.0053868911 0.015575856 3.4459859e-05 8.9937122e-05 104000 296.48185 0.0055887292 0.0052950405 0.004855635 0.015739405 3.4516238e-05 8.8958987e-05 105000 294.55858 0.006060387 0.0051071599 0.0051691074 0.016336654 3.5514466e-05 8.7953279e-05 106000 299.39832 0.0071706577 0.0053263969 0.005378465 0.01787552 3.8524827e-05 8.7054319e-05 107000 293.74344 0.0063445553 0.004893631 0.0055199519 0.016758138 3.5807987e-05 8.6211446e-05 108000 299.66338 0.0052864881 0.0048236316 0.0053303682 0.015440488 3.2712898e-05 8.5292749e-05 109000 299.9327 0.0065405297 0.0053890281 0.0051594737 0.017089031 3.5901327e-05 8.4408783e-05 110000 301.82442 0.0072875544 0.0048005117 0.0049638849 0.017051951 3.5524898e-05 8.3545512e-05 |
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