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qq948450351

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虫号: 4300800
注册: 2015-12-21
专业: 交通工程

[求助] 如何输出单原子应力数据已有1人参与

原本我是想输出单原子应力数据，所以在dump命令最后加了v_Press，但是无法运行，所以请大神帮我看看哪里有问题？？万分感谢！！！！
# tensile testing
boundary    s s p
units       metal
atom_style atomic

# construct [001] [110] [111] lattice orientation
lattice    fcc  4.065
#lattice    fcc  4.065 origin 0 0 0 orient x 1 1 0 orient y -1 1 0 orient z 0 0 1 spacing 1 1 1
#lattice    fcc  4.065 origin 0 0 0 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1 spacing 1 1 1
#region       mybox block -1 1 -1 1 -1 1
region       mybox cylinder z 0 0 7 -28 28
create_box 1 mybox
create_atoms  1 region mybox

# potentials
pair_style eam/alloy
pair_coeff * * Au.lammps.eam Au

neighbor    1.0 bin
neigh_modify  delay 1 check yes

timestep    0.001
variable    N equal step
variable       pote equal pe
variable       T equal temp
variable       V equal vol
variable       Press equal press
variable       Etotal equal etotal
variable       H equal etotal+press*vol*0.625E-6
variable       vol equal volume

# define computes
#compute    myTemp all temp
#compute    disp all displace/atom
compute    pot all pe/atom
compute    ke all ke/atom
compute    s all stress/atom virial
compute    s1 all stress/atom
compute p all reduce sum c_s1[1] c_s1[2] c_s1[3]
variable Press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

thermo_style  custom step temp etotal ke pe lz ly lx press pxx pyy pzz
dump          21 all custom 1000  AuAu*.txt id type x y z  c_pot  c_ke v_Press

min_style sd
minimize 1.0e-6 1.0e-6 1000 1000

# initialvelocities
velocity all create 273 887723 dist gaussian units box
thermo    1000

fix    1 all nve
fix    2  all temp/berendsen 273 273 1.0
run    20000

dump          5 all custom 1000  AuAu*.txt id type x y z c_pot  c_ke  v_Press

unfix 1
unfix 2

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