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tertiary

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 2.5
帖子: 4
在线: 1.9小时
虫号: 2827273
注册: 2013-11-25
专业: 热力学

[求助] 求氮化硼热导率in文件出错已有2人参与

因为是新人金币不多，希望好心人帮我看看lammps的in文件哪里出错了。我想求氮化硼的热导率，但是运行结果是这样的：
   ERROR on proc 0: Non-numeric atom coords - simulation unstable (../domain.cpp:510)
以下是我的in文件：
units             real
dimension                   3
boundary                   p p p
atom_style                   full

#read topology
read_data                   bnsystem.data

#Force-field parameters
#B=1,N=1

pair_style lj/cut 2.5
bond_style harmonic
angle_style harmonic
dihedral_style charmm

special_bonds                lj/coul 0.0 0.0 0.0

pair_coeff * * 1.0 1.0 2.5
bond_coeff * 80.0 1.2
angle_coeff * 300.0 107.0
dihedral_coeff       * 3.100 2 180 0.0

#NEMD calculate conductivity

region box block -5 100 -1 100 -1 31.15 units box
region begin block INF INF INF INF -1 7 units box
region hot block INF INF INF INF 7 14 units box
region mid block INF INF INF INF 14 21 units box
region cold block INF INF INF INF 21 27 units box
region end block INF INF INF INF 27 34 units box
region boundary union 2 begin end units box
group begin region begin
group hot region hot
group mid region mid
group cold region cold
group end region end
group boundary region boundary
group new subtract all boundary

velocity new create 300 7986875 mom yes rot yes dist gaussian units box
velocity boundary set 0.0 0.0 0.0 units box

compute Thot hot temp
compute Tcold cold temp
compute Tmid mid temp

#1st equilibration run
fix 1 boundary setforce 0.0 0.0 0.0
fix 2 new nvt temp 300 300 0.025

thermo                         20000
run                            2000
velocity new scale 300
unfix 2

#2nd equilibration run
fix 2 new nve
fix hot all heat 1 50 region hot
fix cold all heat 1 -50 region cold
thermo_style                   custom step temp c_Thot c_Tcold c_Tmid
thermo                         20000
run                            20000

#thermal conductivity calculation
compute                      ke all ke/atom
variable                      temp atom c_ke*1.6e+4/(1.5*1.38)
fix 3 new ave/spatial 1 10000 10000 x (0,0,0) 2 v_temp file temp.profile

thermo_style custom step temp c_Thot c_Tcold c_Tmid

neighbor                      1.0 bin
neigh_modify                   every 1 delay 5 check yes
timestep 0.001

dump                         1 all atom 10 bn.lammpstrj

run                            500000
真的非常感谢！

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