lammps计算完成之后,怎么统计RDF函数

发布网友发布时间：2022-04-24 08:21

共1个回答

热心网友时间：2022-06-17 23:50

lammps交流站案例
units metal
boundary p p p
atom_style atomic
read_data .melting.in.dat
lattice fcc 3.65
region box block -30 30 -5 5 -5 5
#create_box 1 box
#create_atoms
mass 1 64.55
mass 2 58.69
pair_style eam/alloy
pair_coeff * * CuNi.lammps.eam Cu Ni
region 1 block INF -0.01 -6 6 -6 6
group left region 1
region 2 block -0.01 INF -6 6 -6 6
group right region 2
timestep 0.002
velocity all create 1550.0 4928459 dist gaussian
fix 1 all npt temp 1550 1550 0.1 iso 0 0 0.2
mp melt all atom 10000 mp.dat
#mp melt all custom 1000 mp.atom.slow tag type xu yu zu vx vy vz sxx syy szz
restart 50000 restart.*
thermo 100
run 4000
#thermo_style custom step temp etotal pe press vol pxx pyy pzz pyz pxz pxy
unfix 1
fix 1 right npt temp 1550 2500 0.1 x 0 0 0.2
#1.输出rdf
compute rdf all rdf 200
fix saverdf all ave/time 100 100 10000 c_rdf[1] c_rdf[2] file data.rdf mode vector
run 2000
unfix 1
fix 1 right npt temp 2500 1550 0.1 x 0 0 0.2
run 44000
unfix 1
fix 1 all nph iso 0.0 0.0 0.2
run 500000
最后，用记事本打开生成的data.rdf文件