64 lines
1.4 KiB
Plaintext
64 lines
1.4 KiB
Plaintext
# After running LAMMPS with this input script a number of dump files is created.
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# To extract the data from there I used grep script:
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# grep '^2 ' *cfg > LammpsResult.dat
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# After that after removing some text from LammpsResult.dat,
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# the data can be viewed by lebedeva00.plot
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#
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# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland
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# Email: softquake@gmail.com
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# ---------- Start simulation ---------------------
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clear
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units metal
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dimension 3
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boundary f f f
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atom_style atomic
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# ========================== Create Atomistic Structure ===========================
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region whole block 0 20 0 20 0 10
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create_box 2 whole
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read_data 2particles.dat add append
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region graphite block INF INF INF INF 0 10 units box
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group graphite type 1 2
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group graphene1 type 1
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group graphene2 type 2
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pair_style hybrid/overlay lebedeva 20
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pair_coeff * * none
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pair_coeff 1 2 lebedeva CC.Lebedeva C C
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mass 1 12.01 # Carbon
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mass 2 12.01 # Carbon
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neighbor 0.3 bin
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neigh_modify delay 1 check yes
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compute peratom all pe/atom
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dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz
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dump_modify 1 pad 3
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thermo 10
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thermo_style custom step pe press temp
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thermo_modify lost ignore
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label STEP_LOOP
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variable MYSTEP loop 0 400 pad # in degrees
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variable DELTA_STEP equal 0.05
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displace_atoms graphene2 move ${DELTA_STEP} ${DELTA_STEP} 0
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run 1
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next MYSTEP
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jump SELF STEP_LOOP
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print "all done"
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