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[ÇóÖú] LAMMPSÄ£ÄâºÏ½ðÌåϵ ÒÑÓÐ1È˲ÎÓë

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# initial conditions
boundary     p p p
#processors   4 4 10
dimension    3
units        metal
atom_style   atomic
neighbor 2.0 bin
neigh_modify delay 10 check yes

# read initial geometry configuration, including atom numbers, atom types, simulation box sizes, atom mass, atom coordinates

read_data    poly_crys_lmp.dat

# potentials

pair_style   adp
pair_coeff   * * Al_Cu.adp Al Cu

# identify a collection of atoms as belonging to this group

group copper type 2

# delete atoms which are too close at the boundary region

delete_atoms overlap 1.0 all all

# calculate Common Neighbor Analysis for each atom

compute 1 copper cna/atom 3.085764

# calculates the pressure of the entire system

compute p all pressure thermo_temp

# define what variables for thermal output

thermo_style custom step temp press c_p[1] c_p[2] c_p[3] vol etotal
thermo 50
timestep 0.002
# energy minimization

min_style cg
minimize 1.0e-6 1.0e-6 100000 100000  
reset_timestep 0

# define how to dump a snapshot of atom quantities to one file
       
dump 1 all custom 50000 dump1.* x y z id c_1

# The simulated samples are relaxed in the isobaric-isothermal ensemble under pressre 0 bar and temperature 300 k

fix 2 all npt temp 300.0 300.0 0.2 x 0.0 0.0 2.0 y 0.0 0.0 2.0 z 0.0 0.0 2.0 couple none
run 50000
write_restart restart.relax100ps
run 50000
write_restart restart.relax200ps

LAMMPSÄ£ÄâºÏ½ðÌåϵ
1.png


LAMMPSÄ£ÄâºÏ½ðÌåϵ-1
2.png


LAMMPSÄ£ÄâºÏ½ðÌåϵ-2
3.png
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