24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

huangyeren

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 1190.1
帖子: 267
在线: 40.9小时
虫号: 4457957
注册: 2016-03-02
专业: 传热传质学

[求助] 模拟石墨烯纳米带热导率NVE系综下体积一直在增大已有1人参与

这是我的in文件，体积在nvt下还是稳定的，但nve下就一直在增大了，希望大神帮帮我。
units             metal
dimension          3
newton             on
boundary          s p  s
atom_style       atomic
neighbor          0.3 nsq
neigh_modify    delay 5 check yes
read_data       graphite.lammps05

group          C type  1
group          N type  2

pair_style       hybrid/overlay  airebo 3.0 1 1 tersoff
pair_coeff    * *  tersoff NC.tersoff C  N
pair_coeff    * * airebo  CH.airebo C  NULL

region          u  block INF INF 13.8 17.25 INF INF units box
region          t  block INF INF 89.7 93.15 INF INF units box

group          u region u
group          t region t

velocity       all create 300 10248678 mom yes rot yes dist gaussian units box

fix             NVT all nvt temp 300 300  0.05  drag 0.2

compute       ke  all  ke/atom
variable       temp atom c_ke/(1.5*8.617343e-5)

thermo_style    custom  step temp  etotal  vol
thermo_modify lost warn
thermo          100
timestep       0.0005
run             1000000

unfix          NVT
fix             nve  all  nve

#fix             temp_profile all ave/spatial 1  100000 100000 y lower 3.45  v_temp file  temp.profile  units box

compute    binchunk    all chunk/atom bin/1d  y  lower  3.45  units  box
fix          temp_profile all  ave/chunk  1  100000  100000  binchunk  v_temp  file  temp.profile

fix          heat_swap  all thermal/conductivity    10  y  60 swap 2
fix          e_exchange all ave/time 10 1000  10000 f_heat_swap file e_exchange.dat

dump          graphence all  xyz 1000 dump.xyz

run          2000000

dump          u  u custom  10 dump.usz id type vx vy vz
dump          t  t custom  10 dump.tsz id type vx vy vz
dump          N  N custom  10 dump.nsz id type vx vy vz
run          11000

无标题.png

回复此楼