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暖雨

铁虫 (小有名气)

应助: 0 (幼儿园)
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在线: 129.2小时
虫号: 2317262
注册: 2013-03-04
专业: 化学反应工程

[求助] 求助：lammps怎么输出每一步的能量？

我用lammps模拟反应，想要输出每一步的能量，也就是下面TotEng后面那个数值，请问应该怎么做到啊？是在in文件里添加某条命令实现吗？多谢了，各位大神~~~
---------------- Step 160544 ----- CPU =    6.2692 (sec) ----------------
TotEng = -29885.2633 KinEng =    2676.3909 Temp    =    2302.2402
PotEng = -32561.6542 E_bond =       0.0000 E_angle  =       0.0000
E_dihed  =       0.0000 E_impro  =       0.0000 E_vdwl = -29138.8029
E_coul =    -3422.8512 E_long =       0.0000 Press =    6157.4715
---------------- Step 160545 ----- CPU =    6.5220 (sec) ----------------
TotEng = -29893.5418 KinEng =    2676.3909 Temp    =    2302.2402
PotEng = -32569.9327 E_bond =       0.0000 E_angle  =       0.0000
E_dihed  =       0.0000 E_impro  =       0.0000 E_vdwl = -29146.2070
E_coul =    -3423.7257 E_long =       0.0000 Press =    6043.8727
---------------- Step 160546 ----- CPU =    6.7705 (sec) ----------------
TotEng = -29901.9510 KinEng =    2676.3909 Temp    =    2302.2402
PotEng = -32578.3419 E_bond =       0.0000 E_angle  =       0.0000
E_dihed  =       0.0000 E_impro  =       0.0000 E_vdwl = -29153.3749
E_coul =    -3424.9670 E_long =       0.0000 Press =    6439.5617
---------------- Step 160547 ----- CPU =    7.0162 (sec) ----------------
TotEng = -29910.3065 KinEng =    2676.3909 Temp    =    2302.2402
PotEng = -32586.6973 E_bond =       0.0000 E_angle  =       0.0000
E_dihed  =       0.0000 E_impro  =       0.0000 E_vdwl = -29159.7367
E_coul =    -3426.9606 E_long =       0.0000 Press =    6080.9623
---------------- Step 160548 ----- CPU =    7.2654 (sec) ----------------
TotEng = -29917.4197 KinEng =    2676.3909 Temp    =    2302.2402
PotEng = -32593.8106 E_bond =       0.0000 E_angle  =       0.0000
E_dihed  =       0.0000 E_impro  =       0.0000 E_vdwl = -29164.7130
E_coul =    -3429.0975 E_long =       0.0000 Press =    6763.0574
---------------- Step 160549 ----- CPU =    7.4530 (sec) ----------------
TotEng = -29924.6364 KinEng =    2676.3909 Temp    =    2302.2402
PotEng = -32601.0273 E_bond =       0.0000 E_angle  =       0.0000
E_dihed  =       0.0000 E_impro  =       0.0000 E_vdwl = -29168.1781
E_coul =    -3432.8492 E_long =       0.0000 Press =    5433.0208

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