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欧阳少恭

新虫 (初入文坛)

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金币: 49
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在线: 2.8小时
虫号: 1361266
注册: 2011-08-05
专业: 无机材料化学

[求助] Lammps 模拟NPT系统出错

这是我的input file，想要在NVT的基础上接着运行NPT，但是使用如下fix命令后无论是温度还是压强都没有被fix，如果删除fix rigid 那么分子之间的bond就消失了。。。使用fix rigid/npt 又说 invalid style。。。只有这种形式才能运行，但是温度和压强又不fix。。。请各位大神帮帮忙~~~~~

input file：
————————————————————————————————————————————————————————————————————————
dimension 2
boundary p p p

neighbor 0.3 bin
neigh_modify delay 1
timestep 0.002

units lj
atom_style full

read_restart restart.dimer_final

group dimer molecule <> 1 3200

thermo_style custom step temp press vol enthalpy pe ke etotal lx ly lz atoms

pair_style    hybrid/overlay lj/cut 6.0 yukawa 1.0 6.0
pair_coeff    * * lj/cut 1.0 1.0
pair_coeff    * * yukawa 2.250

fix  10 dimer rigid molecule
fix 1 all press/berendsen iso 0.0018 0.0018 1.0
fix 2 all npt temp 0.045 0.045 1.0 iso 0.0018 0.0018 1.0

neigh_modify exclude molecule dimer

fix    5 all enforce2d
——————————————————————————————————————————————————————————————————————————

output file 就这样：
————————————————————————————————————————————————————————————————————————
LAMMPS (9 Nov 2011)
Reading restart file ...
  orthogonal box = (0 0 0) to (357.77 357.77 2.2)
  1 by 5 by 1 processor grid
  6400 atoms
  3200 bonds
Finding 1-2 1-3 1-4 neighbors ...
  1 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors
6400 atoms in group dimer
3200 rigid bodies with 6400 atoms
WARNING: One or more atoms are time integrated more than once (modify.cpp:240)
Setting up run ...
Memory usage per processor = 4.26651 Mbytes
Step Temp Press Volume Enthalpy PotEng KinEng TotEng Lx Ly Lz Atoms
11000000  0.045404677 -0.0048495 127999.37  -0.16623931 -0.1032962  0.034046413 -0.069249787    357.77    357.77       2.2    6400
11001000  0.035714946 0.0025690215    149326.3 -0.030062248  -0.11678389  0.026780629 -0.090003259 386.42761 386.42761       2.2    6400
11002000  0.030264793 0.0023758957 176161.74 -0.033412274  -0.12150331  0.022693866 -0.098809449 419.71626 419.71626       2.2    6400
11003000  0.029004975 0.0022623105 192742.28 -0.033463396  -0.12334429  0.021749199 -0.1015951 439.02424 439.02424       2.2    6400
11004000  0.028354983 0.0022907102 208286.37 -0.028235237  -0.12404763  0.021261807  -0.10278582 456.38402 456.38402       2.2    6400
11005000 0.02802591 0.0023240801 230934.88 -0.019681906  -0.12455808  0.021015054  -0.10354302 480.55684 480.55684       2.2    6400
11006000  0.027851188 0.0022193808    248575.1 -0.017691289  -0.12477576  0.020884039  -0.10389173 498.57306 498.57306       2.2    6400
11007000  0.027480945 0.0022516638 249899.94 -0.015969955  -0.12449678  0.020606415  -0.10389037 499.89993 499.89993       2.2    6400
11008000  0.027463389 0.0022537957 268442.03 -0.0096305365  -0.12475714  0.020593251  -0.10416389 518.11391 518.11391       2.2    6400
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多谢各位大神。。。

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