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minbad

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专业: 化学动力学

[求助] Lammps fixnve 为什么温度也一直升高啊？已有2人参与

一个有机分子和一个水，进行测试模拟，温度一致升高，
输入in文件

——————————————————————————————————
  1 ## Initialization
  2 units          real #default lj
  3 atom_style    full #default atomic
  4 pair_style    lj/cut/coul/cut 10.0
  5 pair_modify    mix geometric
  6 bond_style    harmonic
  7 angle_style    harmonic
  8 dihedral_style  opls
  9
10 read_data    data.glucose1wat
11
12 neighbor 2 bin
13 neigh_modify delay 0 every 1 check yes
14
15 timestep  0.5 # default 1fs in real units
16
17 group all molecule 1:2
18
19 thermo       20
20 thermo_style multi
21
22 dump          min all custom 500 min.lammpstrj id mol type x y z ix iy iz
23 dump_modify min sort id
24 minimize    1.0e-8 1.0e-8 500 20000
25 undump       min
26
27  dump          2 all custom 20 nveMD1.lammpstrj id mol type x y z ix iy iz
28  dump_modify 2 sort id
29  fix          fixnve all nve #temp 300.0 300.0 100
30  run 20000
31  undump       2
32  unfix       fixnve
——————————————————————————————————

最后就出现bonds atoms missing:

.................

---------------- Step    800 ----- CPU =    0.0614 (sec) ----------------
TotEng =    37433.3818 KinEng =    28019.5768 Temp    = 361537.9752
PotEng =    9413.8050 E_bond =    8593.2434 E_angle  =    694.9632
E_dihed  =       30.0571 E_impro  =       0.0000 E_vdwl =    198.2975
E_coul =    -102.7561 E_long =       0.0000 Press =    42398.0431
---------------- Step    820 ----- CPU =    0.0632 (sec) ----------------
TotEng = 173543.1558 KinEng =    50823.3926 Temp    = 655776.7303
PotEng = 122719.7632 E_bond = 121031.4794 E_angle  =    1585.6246
E_dihed  =       35.0079 E_impro  =       0.0000 E_vdwl =    186.2945
E_coul =    -118.6432 E_long =       0.0000 Press = -262854.6486
---------------- Step    840 ----- CPU =    0.0648 (sec) ----------------
TotEng = 173729.2625 KinEng =    78851.3657 Temp    = 1017423.0440
PotEng =    94877.8968 E_bond =    93040.0890 E_angle  =    1838.2278
E_dihed  =       42.4633 E_impro  =       0.0000 E_vdwl =       15.7058
E_coul =    -58.5890 E_long =       0.0000 Press = -110094.8168
ERROR on proc 4: Bond atoms 4 5 missing on proc 4 at step 852 (../neigh_bond.cpp:65)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4

经查，发现动能逐渐变的很大，即原先键连的原子分开了，所以找不到。
不知道为什么它们会分开啊？

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