fix ID group-ID sgcmc every_nsteps swap_fraction temperature deltamu ...ID, group-ID：fix命令的id和原子组的id sgcmc：该命令的关键词 every_nsteps：每隔every_nsteps步执行一次MC循环 swap_fraction：每一个MC循环周期内执行的交换步数的比例 temperature：MC循环中的温度，通常这个温度与MD模拟的温度相同，也可不同 deltamu：化学势差
fix mc all sgcmc 50 0.1 400.0 -0.55fix 1 all nvt temp 300 300 0.1
# general variablesvariable temperature equal 700variable size equal 20# variables for 'fix sgcmc'variable nsteps_mc equal 100variable swap_fraction equal 0.2variable temperature_mc equal ${temperature}variable deltamu equal -0.70variable target_concentration equal 0.02variable kappa equal 1e3# general settingsunits metalatom_style atomic# set up structureboundary p p plattice bcc 2.88region box block 0 ${size} 0 ${size} 0 ${size}create_box 2 boxcreate_atoms 1 boxreset_timestep 0timestep 0.0025# set up interactionpair_style eam/fspair_coeff * * FeCu.pasianot.eamfs Fe Cu# initialize velocitiesvariable double_temp equal ${temperature}*2velocity all create ${double_temp} 428459 dist gaussian# what and how to runfix integrate all npt &temp ${temperature} ${temperature} 1.7 &aniso 0.0 0.0 1.5fix mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} &randseed 324234 &variance ${kappa} ${target_concentration}# set up outputthermo 100thermo_style custom step temp atoms pe press &lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4]dump 1 all custom 100 mc.dump id type x y zrun 10000
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