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anviacc

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虫号: 7415044
注册: 2017-11-02
专业: 凝聚态物性I:结构、力学和

[求助] 求助用lammps模拟铜纳米熔化过程，不同温度下的rdf不变？已有1人参与

初学lammps，求铜纳米熔化过程不同温度下的rdf函数？不知哪里出了错误,求大神指点

clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array

# ---------- Create Atoms ---------------------

lattice fcc 3.61
region box block 0 200 0 200 0 200 units lattice
create_box 1 box

lattice fcc 3.61
region my1 sphere 100.0 100.0 100.0 2.8
create_atoms 1 region my1

# ---------- Define Interatomic Potential ---------------------

pair_style eam/alloy
pair_coeff * * Cu_mishin1.eam.alloy Cu

# ---------- Run Minimization ---------------------
reset_timestep 0
velocity all create 700.0 4928459
#fix 1 all npt temp 900 900 1 iso 0 0 1000

neighbor 1.0 bin
neigh_modify delay 5 check yes

compute myRDF all rdf 50
fix 1 all ave/time 200 1 200 c_myRDF
file tmp.rdf mode vector

thermo 1000
thermo_style custom step temp pe lx ly lz
dump my all movie 10 my.avi type type
dump my1 all xyz 1000 file.xtc
run 50000

print "Total energy (eV) = ${teng};"
print "Number of atoms = ${natoms};"
print "Lattice constant (Angstoms) = ${length};"
print "Cohesive energy (eV) = ${ecoh};"

print "All done!"

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