forked from lijiext/lammps
57 lines
1.1 KiB
Plaintext
57 lines
1.1 KiB
Plaintext
# LJ test of msst shock dynamics
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# Energy in eV, time in ps, distance in angstroms.
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units metal
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boundary p p p
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atom_style atomic
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timestep 1e-03
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lattice fcc 5.3589
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## Specify the box as a given number of unit cells.
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region box1 block 0 18 0 18 0 18 units lattice
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## Instantiate the system.
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create_box 1 box1
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create_atoms 1 region box1
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mass 1 40.00
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# Initial velocities correspond to around 300K.
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velocity all create 600.0 9999
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pair_style lj/cut 10
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pair_coeff 1 1 0.01032 3.405
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timestep 2e-3
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# Equilibrate the system
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fix 2 all nve
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thermo 10
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run 100
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unfix 2
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# MSST fix
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fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
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# this is needed to make etotal equal the MSST conserved quantity
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fix_modify msst energy yes
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variable dhug equal f_msst[1]
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variable dray equal f_msst[2]
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variable lgr_vel equal f_msst[3]
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variable lgr_pos equal f_msst[4]
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thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal &
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v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
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#dump id all atom 50 dump.msst
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#dump 1 all image 25 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 1 pad 3
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run 100
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