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应助: 0 (幼儿园)
金币: 8
帖子: 4
在线: 4.1小时
虫号: 6055420
注册: 2017-03-19
专业: 工程热物理相关交叉领域

[求助] lammps计算导热率老是出错求助已有1人参与

求助，lammps新手，背景想要计算铜热导率，过程是給一块铜加热，一块受热，求受热铜热导率，不知道编写过程有什么问题，在thermo_style custom step temp  v_k这一步之后老是出现Step Temp k ，全部家当就5个金币，全部送了- -鞠躬
ERROR: Variable formula fix array is accessed out-of-range (variable.cpp:2912)
而且fix nve 之后计算步数超过十万步后会跑原子，求助
dimension    3
boundary    p f p
units    metal
atom_style    atomic
neigh_modify delay 0 every 1
#convert units
variable kB equal 1.3806504e-23  #[J/K] Boltzmann
variable eV equal 1.602e-19 #[J]
variable Am equal 1.0e-10 #[m]
variable ps equal 1.0e-12 #[s]
variable convert equal ${eV}

/${ps}/${Am}
lattice    fcc 3.6149 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region    box block 0 6 -2 10 0 6 units box
create_box  1 box
mass       1 63.546
pair_style  eam
pair_coeff  1 1 Cu_u3.eam

region    dx block INF INF 0 3.6149 INF INF units box
create_atoms 1 region dx
group dx1 region dx
region    sm block INF INF 4.0 10 INF INF units box
create_atoms 1 region sm
group sm1 region sm
region    dxx block INF INF -1.5 0 INF INF units box
create_atoms 1 region dxx
group dxx1 region dxx

fix walls all wall/reflect yhi 10 units box

fix 30 dxx1 setforce 0.0 0.0 0.0

#some setting

velocity all create 273 289956
fix    a all nvt temp 273 273 0.2
timestep 0.001
thermo 1000

thermo_style custom step  etotal enthalpy temp press
run    10000
#compute
variable v equal 216
variable T equal 313.15
variable s equal 10
variable ts equal 0.001
unfix a
fix    b dx1 nvt temp 313.15 313.15 0.2
fix    c sm1 nve
compute  KE sm1 ke/atom
variable TMP atom c_KE/0.0001292355
compute  PE sm1 pe/atom
compute  Stress sm1 stress/atom virial
compute  flux sm1 heat/flux KE PE Stress
#variable Jy equal c_flux[2]/$v
fix    JJ sm1 ave/correlate 10 200 2000 &
      c_flux[2] type auto file HEATFLUX.dat ave running
variable scale equal ${convert}/${kB}/$T/$T/$v*$s*${ts}
variable k equal trap(f_JJ[4])*${scale}
thermo_style custom step temp  v_k
fix    AT sm1 ave/spatial 1 400 1000 y 4.0 0.1 v_TMP file tmp.profile units box
run 90000
print "$k"@smutao@oxox6085

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