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# GCMC for LJ simple fluid, no dynamics
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# T = 2.0
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# rho ~ 0.5
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# p ~ 1.5
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# mu_ex ~ 0.0
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# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8
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# variables modifiable using -var command line switch
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variable mu index -1.25
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variable temp index 2.0
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variable disp index 1.0
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variable lbox index 5.0
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# global model settings
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units lj
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atom_style atomic
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pair_style lj/cut 3.0
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pair_modify tail no # turn of to avoid triggering full_energy
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# box
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region box block 0 ${lbox} 0 ${lbox} 0 ${lbox}
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create_box 1 box
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# lj parameters
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pair_coeff * * 1.0 1.0
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mass * 1.0
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# we recommend setting up a dedicated group for gcmc
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group gcmcgroup type 1
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# gcmc
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fix mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} max 50
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# atom count
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variable type1 atom "type==1"
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group type1 dynamic gcmcgroup var type1
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variable n1 equal count(type1)
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# averaging
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variable rho equal density
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variable p equal press
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variable nugget equal 1.0e-8
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variable lambda equal 1.0
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variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})
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fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
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variable rhoav equal f_ave[1]
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variable pav equal f_ave[2]
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variable muexav equal f_ave[3]
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variable n1av equal f_ave[4]
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# output
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variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
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variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
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variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
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compute_modify thermo_temp dynamic yes
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thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
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thermo 1000
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# run
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run 10000
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