forked from lijiext/lammps
45 lines
864 B
Plaintext
45 lines
864 B
Plaintext
# 3d Lennard-Jones melt, thermostatted by fix controller
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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variable tcontrol internal 0.5
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fix tstat all langevin v_tcontrol 0.5 0.5 2938940
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# equilibrate
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thermo 50
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run 500
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# instantaneous temp for control
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fix 10 all controller 100 1.0 0.5 0.0 0.0 &
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c_thermo_temp 1.5 tcontrol
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# time-average temp for control
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#fix ave all ave/time 5 20 100 c_thermo_temp
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#fix 10 all controller 100 1.0 0.5 0.0 0.0 &
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# f_ave 1.5 tcontrol
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# run with controller
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run 2500
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