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yyfdemajia

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[ÇóÖú] lammps Á÷ówÖÐÒÆ„ӵĆ–î} ÒÑÓÐ1È˲ÎÓë

ÎÒ„‚½ÓÓ|lammps°ë‚€Ô£¬ÏëҪģ”M¿×ÔÚÁ÷ów×÷ÓÃϼôÇÐÅòÛµÄß^³Ì£¬Í¨ß^ƒÉ‰KƽÐеĹÌówÆ½ÃæµÄ´¹Ö±ÒÆ„Ó?íÄ£”M¿×µÄÅòÛß^³Ì¡£ÎÒ…¢¿¼ÁËlammpsÖÐcouette flow µÄÀý×Ó£¬ÔOÖÃÁËÒÆ„ÓµÄËÙ¶È£¬†–î}ÊÇßMÐÐÄ£”M•r£¬ÉÏÆ½Ãæ…sŸo·¨ÒƄӡ£ÎÒ°ÑlammpsµÄ´ú´aÙNÔÚÏÂÃæ£¬Õˆ†–ÎÒÊÇÄÄÑY³ö¬FµÄ†–î}£¿£¿£¿

boundary  p p p
dimension  3
units  lj

atom_style  atomic
lattice fcc 1.6
region box block 0 16 1 13.8 0 16.8

create_box 2 box

region   upper block 10 11.6 1 13.8 2 14.8
region   lower block 4.4 6 1 13.8 2 14.8

#create_atoms 1 random 80 1 box
create_atoms 1 region box
delete_atoms region upper
delete_atoms region lower
create_atoms 2 region upper
create_atoms 2 region lower

group  upper region upper
group  lower region lower
group  mobile region box
group  solid union lower upper
group  fluid subtract all solid

pair_style   lj/cut 3.5
pair_coeff   * * 1 1 3.5

mass   1 1.0
mass   2 1.0

set group upper type 2
set group lower type 2
set group fluid type 1

compute             mobile fluid temp
velocity     fluid create 1.0 482748 temp mobile
velocity     lower set 0.0 0.0 0.0
velocity     upper set 2.0 0.0 0.0


fix 1 fluid gcmc 1 10 11440 1 1234 1 -2.5 0.01
#fix 2 upper move linear NULL NULL NULL
#fix 3 lower move linear NULL NULL NULL
#fix 4 solid rigid/nvt group 2 upper lower temp 1 1 0.1

thermo 10
thermo_style multi temp etotal ethalpy
compute 11 upper stress/atom NULL

minimize 0.0 1.0e-8 1000 100000
dump box all xyz 1 sample.xyz

timestep        0.01
run                300

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