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qujinfeng

金虫 (小有名气)

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虫号: 1396671
注册: 2011-09-09
专业: 凝聚态物性 II ：电子结构

[求助] 热导率计算问题已有1人参与

我是计算一个石墨烯纳米带300k下的热导率下面是我的in文件不知道为什么体系就是达不到平衡  整体温度一直在285到315之间震荡局部温度震荡范围更大请问我该怎么做是什么问题怎么样才能让体系弛豫达到平衡状态呢  求指教！  附件是计算的log文件
boundary  s s s
units  metal
dimension  3
atom_style  atomic
atom_modify map array
neighbor 2.0 nsq
read_data data.graphene1550
pair_style  airebo 3.0 1 0
pair_coeff * * CH.airebo  C
region  box  block 0.0 112.311 0.0  36.900 0.0  0.5 units box
region begin    block 7.21       8.63    INF INF  INF  INF units box
region hot       block 8.63       17.152 INF INF  INF  INF units box
region a       block 17.152    25.674 INF INF  INF  INF units box
region b       block 25.674    34.195 INF INF  INF  INF units box
region c       block 34.195    42.717 INF INF  INF  INF units box
region d       block 42.717    51.239 INF INF  INF  INF units box
region e       block 51.239    59.76    INF INF  INF  INF units box
region e1       block 59.76    68.282 INF INF  INF  INF units box
region d1       block 68.282    76.804 INF INF  INF  INF units box
region c1       block 76.804    85.325 INF INF  INF  INF units box
region b1       block 85.325    93.847 INF INF  INF  INF units box
region a1       block 93.847    102.369 INF INF  INF  INF units box
region cold    block 102.369    110.891 INF INF  INF  INF units box
region end       block 110.891 112.311 INF INF  INF  INF units box
region boundary union 2  begin end  units box
group begin region  begin
group hot    region  hot
group a       region  a
group b       region  b
group c       region  c
group d       region  d
group e       region  e
group e1    region  e1
group d1    region  d1
group c1    region  c1
group b1    region  b1
group a1    region  a1
group cold    region  cold
group end    region  end
group boundary  region boundary
group 1  subtract all boundary
velocity  1  create 300 7986875  rot yes dist gaussian units box
velocity begin  set 0.0  0.0  0.0  units box
velocity end set 0.0  0.0  0.0  units box

fix 1  begin setforce 0.0 0.0 0.0
fix 2  end setforce 0.0 0.0 0.0
fix a 1 nvt temp 300 300 0.025
compute ke 1 ke/atom
variable  temp  atom  c_ke*1.6e+4/(1.5*1.38)

fix    temp_profile 1 ave/spatial 1 100000  100000  x (0,0,0) 2.10202  v_temp  file  temp.profile  units  box
compute c_temp c temp
compute c1_temp  c1  temp
compute 1_temp 1 temp
variable  delta_temp equal c_c_temp-c_c1_temp
fix    delta_out  1  ave/time 1  100000 100000 v_delta_temp  file  delta_temp.dat
thermo_style custom step c_1_temp  etotal  pe  ke c_c_temp c_c1_temp
#thermo_modify lost  warn
timestep  0.0005
thermo 1000
dump 1  all  xyz  100  g.xyz
unfix  a
fix 3  1 nve
fix hot all  heat  1  1 region hot
fix cold  all  heat  1  -1  region  cold
variable thermal_conductivity  equal 1*1.6e-19*40.448*1e-10/(36.9*3.4*1e-20*f_delta_out*1e-12)
fix thermal_conductivity_out  all ave/time 100000  1 100000 v_thermal_conductivity  file thermal_conductivity.dat

#run  5000000

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