求助：lammps中npt控压出现空洞怎么解决

海鸥 · 发表于 Post on 2024-1-20 15:09:25

老师，您好，我想请教lammps中npt控压的问题：在z方向控压 (XYZ周期性）

超算：发现在z方向上下区域出现空洞；盒子尺寸变化很大，但是又没有原子占据空洞；实际有原子的地方也差不多是100埃
自己服务器：没有空洞出现；z方向控压后大概尺寸就是100A左右

为什么上下会出现大块的空白区域，而且不同的机器算出的结果差别这么大呢；用的核数都一样，版本也一样？

variable real_to_metal_pressure equal 1.01325
variable 1atm equal 1*${real_to_metal_pressure}
fix system_equilib_NPT all npt temp 300 300 ${Tdamp} z ${1atm} ${1atm} ${Pdamp}

以下是超算计算时的NPT thermo前几步输出

Step Temp Press PotEng KinEng E_mol Volume Pxx Pyy Pzz Cella Cellb Cellc Time
   0          0    61626.15 -2419.0585          0          0 391253.36 60422.756 60415.201 64040.493    62.0727    61.9014    101.8256          0
1000 130.03121 27666.208 -3924.538 394.11054          0 476329.24 24389.355 24297.037 34312.233    62.0727    61.9014 123.96701          1
2000 286.59962 9333.9375 -3732.1756 868.65245          0    535226.3 10792.765 10845.897 6363.1509    62.0727    61.9014 139.29526          2
3000 300.78383 2118.2305 -3789.9253 911.64326          0 530768.29 3586.8574 3609.3869 -841.55297    62.0727    61.9014 138.13504          3
4000 300.89315 2992.7989 -3642.2974    911.9746          0 532089.73 4593.7421 4392.2806 -7.6258447    62.0727    61.9014 138.47895          4
5000 302.02904 3326.6846 -3640.3237 915.41737          0 534390.93 4978.2988 4898.4429 103.31204    62.0727    61.9014 139.07785          5
6000    300.1728    3279.861 -3627.224 909.79131          0 533144.44 4967.2358    4930.984 -58.636756    62.0727    61.9014 138.75345          6
7000 300.32754 3045.0433 -3617.4019 910.26031          0 531529.26 4451.8724 4644.9433 38.314196    62.0727    61.9014 138.33309          7
8000 299.72408 2742.0097 -3586.5615 908.43127          0    530089.2 4345.9727 4127.1183 -247.06194    62.0727    61.9014    137.9583          8
9000    302.1134 2763.0994 -3534.2241 915.67305          0 528745.54 4080.1935 4142.0241 67.080567    62.0727    61.9014 137.60861          9

自己服务器：

Step Temp Press PotEng KinEng E_mol Volume Pxx Pyy Pzz Cella Cellb Cellc Time
   0          0 68.381848 -7286.0662          0          0 391253.36 1081.6371 1082.1941 -1958.6856    62.0727    61.9014    101.8256          0
1000    46.38566 664.97317 -6229.4888    140.3381          0 383973.64    1003.931 923.73762 67.250913    62.0727    61.9014 99.931017          1
2000 231.39172 2558.6413 -5628.9314 700.06708          0    389550.6 3663.0484 3245.0229 767.85254    62.0727    61.9014 101.38245          2
3000 298.45001 2586.8962 -5262.8952 902.94945          0 390930.97 3761.8528 3649.6166 349.21915    62.0727    61.9014 101.74169          3
4000    301.5494 2204.5574 -5234.4474 912.32655          0 390517.92 3282.8634 3379.5343 -48.725598    62.0727    61.9014    101.6342          4
5000 299.91266    2256.215 -5249.6517 907.37465          0 388738.24 3061.7296 3482.6288    224.2865    62.0727    61.9014 101.17103          5
6000 298.67872 1563.1398 -5242.7005    903.6414          0 387111.43 2386.7622 2408.9768 -106.31968    62.0727    61.9014 100.74764          6
7000 299.95377 1117.4061 -5197.1854 907.49901          0 385860.06 1762.0368 1778.0278 -187.84617    62.0727    61.9014 100.42197          7
8000 299.79184    1126.174 -5192.465    907.0091          0 385192.35 1642.9661 1742.3777 -6.8218114    62.0727    61.9014 100.24819          8
9000    300.4554 1255.1435 -5181.548 909.01668          0 385013.51 1649.1776    1722.017 394.23593    62.0727    61.9014 100.20165          9

超算结构信息：

自己服务器

caoyanhui · 发表于 Post on 2024-5-8 10:09:39

这个你解决了吗

herui · 发表于 Post on 2024-10-17 19:59:35

同问，楼上怎么解决出现空洞问题

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[Lammps] 求助：lammps中npt控压出现空洞怎么解决