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[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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