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楼主 |
发表于 2018-11-19 13:41:29
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units metal
atom_style atomic
boundary s s s
read_data agnr
thermo 1000
timestep 0.001
pair_style airebo 3.0 1 1
pair_coeff * * /home/luwenjun/lwj/20.20/CH.airebo C
neighbor 2.0 nsq
neigh_modify delay 0 every 1
group first id <= 30
group second id >= 801
fix 1 first setforce 0.0 0.0 0.0
fix 2 second setforce 0.0 0.0 0.0
fix NVT all nvt temp 300 300 0.1 drag 0.5
compute TM all temp
fix RELAX all ave/time 2 100 1000 c_TM file relax.dat
thermo_style custom step temp ke pe etotal vol lx ly lz
run 50000
variable shang equal bound(all,xmin)
variable xia equal bound(all,xmax)
variable xlength equal "v_xia-v_shang"
variable L0 equal ${xlength}
variable strain equal "(v_xlength-v_L0)/v_L0"
compute stress all stress/atom
compute p all reduce sum c_stress[1]
variable press equal "-(c_p/(vol))"
fix li all ave/time 1 100 1000 v_press file press.txt
fix bian all ave/time 1 1 1000 v_strain file strain.txt
##fix ceshi all ave/time 1 100 1000 v_text file text.txt
thermo_style custom step temp ke pe etotal vol lx ly lz v_strain v_press
fix 16 all print 500 "${L0} ${xlength} ${strain} ${press}" file print.txt screen no
unfix 1
unfix 2
fix 88 first move linear -0.1 0.0 0.0 units box
fix 5 second move linear 0.1 0.0 0.0 units box
dump 13 all custom 1000 dumpforce.lammpstrj id x y z vx vy vz type
run 200000 |
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