怎么在下面的代码中,补充让它也输出熔化过程时原子密度,现在是输出了步数,温度,势能动能压力等,我想加上一个密度。谢谢。
#初始模拟系统设置
units metal
boundary p p p
atom_style atomic
neighbor 2 bin
timestep 0.001
#读取data
read_data final.lmp
#设置原子摩尔质量
mass 1 55.845 #Fe
mass 2 52 #Cr
mass 3 58.69 #Ni
mass 4 55.845 #Fe
mass 5 54.938 #Mn
mass 6 58.93 #Co
mass 7 52 #Cr
pair_style meam/c
pair_coeff * * library.meam Co Ni Cr Fe Mn CoNiCrFeMn.meam Fe Cr Ni Fe Mn Co Cr
#热力学输出
thermo 100
thermo_style custom step temp pe ke press
#能量最小化
dump 1 all atom 10 mini.xyz
min_style cg
minimize 1e-15 1e-15 10000 10000
undump 1
reset_timestep 0
#温度初始化
velocity all create 300 88989
#nvt系综下驰豫
dump 1 all custom 10000 r.xyz id type x y z
fix 1 all npt temp 300 300 0.1 x 0 0 1 y 0 0 1
run 5000
undump 1
unfix 1
reset_timestep 0
write_data r.lmp
dump 1 all custom 10000 melt.xyz id type x y z
fix 1 all nvt temp 300 3000 0.1
run 300000
undump 1
unfix 1
reset_timestep 0
write_data melt.lmp