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CarbonO2

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注册: 2021-02-03

[求助] lammps nemd计算热导率问题

大家好，我在使用nemd计算带有凸起的石墨烯热导率时（冷热源均取在凸起上），出现凸起部分有较大温度变化，但是主体部分温度几乎不变的情况，请问该如何解决该问题？以下为我的in文件

units          metal
dimension       3
newton          on
boundary       p s s
atom_style       full
neighbor 2.0 nsq
neigh_modify delay 2 check yes
#processors       4 4 1
#echo log

# read data of graphite

read_data Result_With_Pillar_y.data

#read_restart    restart.nve

#reset_timestep 0

# define groups
# total=5112
group downb id 1:72
group upb id 5041:5112
group source id 73:216
group sink id 4897:5040
group caculate subtract all upb downb source sink
group tot subtract all upb downb
compute avelength caculate chunk/atom bin/1d y lower 3
# tersoff potential

pair_style       tersoff
pair_coeff       *  * SiC.tersoff  C C #2 atoms types

velocity       all create 50.0 65877893  mom yes rot yes dist gaussian units box
min_style sd
minimize 1.0e-10 1.0e-10 10000 10000

dump 0 all custom 500000 dump.*.lammpstrj id type x y z
dump 1 all  xyz 100000 dump.xyz
thermo 50000
thermo_style custom step temp pe ke etotal vol lx ly lz
fix 2 upb setforce 0.0 0.0 0.0
fix 3 downb setforce 0.0 0.0 0.0
timestep       0.0005

fix             momentum all momentum 1 linear 1 1 1 angular
#fix npt all npt temp 50 50 1 iso 1.0 1.0 1
#run 1000000
#write_restart restart.npt
#unfix npt

fix       nvt tot nvt temp 50 50 0.05 drag 0.2
run             2000000
write_restart restart.nvt
unfix nvt

fix nve tot nve
fix 9    all temp/berendsen 50 50 1.0
#fix             nvt all langevin  50  50  0.1 36102036
run             2000000
unfix nve
write_restart restart.nve

fix nve1 tot nve

fix 5 source heat 1 1.5
fix 6 sink heat 1 -1.5
fix 7 caculate ave/chunk 50 100 5000 avelength temp file Tprofile.txt
run             2000000@smutao@oxox6085

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