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LAMMPS脚本1
# 3d Lennard-Jones melt
units metal
atom_style atomic
lattice custom 1.0 a1 4.37 0.0 0.0 a2 0 4.37 0 a3 0 0 4.37 basis 0.0 0.0 0 basis 0.5 0.5 0.0 basis 0.5 0.0 0.5 basis 0.0 0.5 0.5 basis 0.25 0.25 0.25 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 basis 0.25 0.75 0.75
region 1 block 0 200 0 200 0 100
create_box2 1
region 2 block 10 30 10 30 10 30
region 3 block 5 15 0 5 6 100
region 4 block 5 15 0 5 5 9
mass1 32.0
mass2 16.0
create_atoms 2 region 2 basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 2 basis 6 2 basis 7 2 basis 8 2
#create_atoms1 region 2
pair_styletersoff
pair_coeff * * SiC.tersoff Si C
neighbor1.0 bin
neigh_modifyevery 1 delay 0 check no
dumpid all xyz 100 dump.xyz
dump_modify id element C H
thermo 100
min_style cg
minimize 1e-15 1e-15 5000 5000