24小时热门版块排行榜

>论坛更新日志 (3449)
>导师招生 (428)
>文献求助 (354)
>休闲灌水 (280)
>虫友互识 (129)
>考博 (117)
>论文道贺祈福 (87)
>硕博家园 (81)
>招聘信息布告栏 (79)
>论文投稿 (75)
>博后之家 (67)
>公派出国 (66)
>教师之家 (58)
>基金申请 (57)
>考研 (38)
>找工作 (31)

返回列表

anviacc

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 3
帖子: 1
在线: 49分钟
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!"

回复此楼