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标题: lammpsNEMD过程异常升温 [打印本页]

作者
Author: 1347238592 时间: 3 hour ago
标题: lammpsNEMD过程异常升温
在做nemd算热导率和界面热导的过程中，发现了很异常的升温情况，热流也很奇怪，可是明明在npt的时候一切都是正常的，但是在nve的时候就出现了异常的升温；热流如下：

0  0  0
40000  -438.143548697348  211.178767546911
80000  -544.24865223772  320.804409636559
120000  -530.597597324161  283.327424773653
160000  -660.218208392766  326.392369860728
200000  -642.086796138951  384.242393020186
240000  -714.466229354597  530.770478139419
280000  -737.688103396178  513.749741820956
320000  -861.67663318235  549.700633379635
360000  -857.96997863224  679.882206158573
400000  -855.273402864699  652.346228153161
440000  -793.147902570284  715.764446640054
480000  -858.253843700997  723.65167066419
520000  -960.843702386917  793.219473449578
560000  -954.833777057843  881.315152773859
600000  -885.408422564665  760.346194422247
640000  -943.379217051297  957.670884384853
680000  -992.021758180402  848.595382774201
720000  -906.57736715783  905.304431235999
760000  -956.152963008062  991.965230595751
800000  -922.445196456469  1064.92937720806
840000  -885.647211347609  1043.07975752378
880000  -971.735079736674  1144.9263728331
920000  -954.193515663125  1245.20695540966
960000  -838.213740001575  1343.29051988068
1000000  -908.350010203934  1268.39604749315
1040000  -874.728704555516  1348.61039925742
1080000  -811.478629402994  1338.87756993086
1120000  -853.055613084449  1462.98852305804
1160000  -813.387710359284  1518.22828862152
1200000  -861.197490282138  1595.48129985053
1240000  -779.127014342333  1637.59100507047
1280000  -849.771239416628  1640.3272675674
1320000  -764.258770324352  1627.59981031398
1360000  -760.369824500124  1701.93137209722
1400000  -684.578948150427  1813.27107905088
1440000  -714.362650696112  1814.790453689
1480000  -681.933242116761  1878.61746333963
1520000  -747.049860364096  1895.73497774782
1560000  -639.392266583139  1931.0872561911
1600000  -703.314083805528  1993.37994013204
1640000  -583.214419215283  2083.51484015307
1680000  -547.035502288585  2047.41963407695
1720000  -526.19332291376  2194.00711975309
1760000  -472.675906231928  2210.15188936462
1800000  -593.675452080672  2305.63587107843
1840000  -423.108444163959  2234.45204156032
1880000  -465.967502088381  2441.31510290803
1920000  -487.832016527054  2423.43553964481
1960000  -535.225800259021  2539.53460567069
2000000  -489.440012762762  2533.15994549567
2040000  -389.939510670095  2628.60490616018
2080000  -427.443473343263  2683.79806151422
2120000  -400.635996791647  2646.91729466435
2160000  -426.571790563702  2861.90635038257
2200000  -462.630191083826  2853.98481326513
2240000  -365.064670486992  2974.98627333504
2280000  -401.597730481077  3008.49542566444
2320000  -293.789777292025  3025.70351580153
2360000  -280.972764642257  3083.12877446237
2400000  -282.284078283404  3140.84053804644
2440000  -205.92356612482  3214.10317576203
2480000  -186.414692196033  3221.41890014133
2520000  -101.484643972694  3317.67499109272
2560000  -234.162950348281  3368.96013157227
2600000  -169.630674779097  3428.48141533811
2640000  -66.7678769366353  3454.11831252066
2680000  -159.29653982976  3427.25222527841
2720000  -21.2992153584789  3576.56945174619
2760000  -106.927940058966  3629.9538320122

尽管只是部分热流，但是已经能看出来相当诡异了，具体的初始模型，npt弛豫后的模型和nemd的输入文件（包含势函数和热源热汇的设置）已经在附件中了，还请大佬伸出援手，不胜感激。

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