26 lines
666 B
Plaintext
26 lines
666 B
Plaintext
# LJ particles
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variable T0 index 300.0
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variable press index 0.0
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variable lambda index 400.0
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variable eta index -0.01
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variable enthalpy index -30000.0
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units real
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atom_style full
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pair_style lj/cut 5.0
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read_data "restart_file"
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thermo 10
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thermo_style custom step temp pe etotal press vol
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velocity all create ${T0} 12427
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timestep 1.0
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fix fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
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fix fxgREM all grem ${lambda} ${eta} ${enthalpy} fxnvt
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thermo_modify press fxgREM_press
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run 10000
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write_data final_restart_file
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