49 lines
1.4 KiB
Plaintext
49 lines
1.4 KiB
Plaintext
# general variables
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variable temperature equal 700
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variable size equal 20
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# variables for 'fix sgcmc'
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variable nsteps_mc equal 100
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variable swap_fraction equal 0.2
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variable temperature_mc equal ${temperature}
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variable deltamu equal -0.70
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variable target_concentration equal 0.02
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variable kappa equal 1e3
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# general settings
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units metal
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atom_style atomic
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# set up structure
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boundary p p p
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lattice bcc 2.88
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region box block 0 ${size} 0 ${size} 0 ${size}
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create_box 2 box
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create_atoms 1 box
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reset_timestep 0
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timestep 0.0025
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# set up interaction
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pair_style eam/fs
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pair_coeff * * FeCu.pasianot.eamfs Fe Cu
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# initialize velocities
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variable double_temp equal ${temperature}*2
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velocity all create ${double_temp} 428459 dist gaussian
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# what and how to run
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fix integrate all npt &
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temp ${temperature} ${temperature} 1.7 &
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aniso 0.0 0.0 1.5
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fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} &
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randseed 324234 &
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variance ${kappa} ${target_concentration}
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# set up output
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thermo 100
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thermo_style custom step temp atoms pe press &
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lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4]
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#dump 1 all custom 200 mc.*.dump id type x y z
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run 2000
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