65 lines
2.3 KiB
Plaintext
Executable File
65 lines
2.3 KiB
Plaintext
Executable File
# Rodrigo Freitas - rodrigohb@gmail.com
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#-------------------------- Initial Setup -------------------------------------#
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units metal
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atom_modify map array
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#------------------------------------------------------------------------------#
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#-------------------------- Atomic Setup --------------------------------------#
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lattice sc 10.0
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region my_region block 0 8 0 8 0 8
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create_box 1 my_region
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create_atoms 1 box
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mass * 50.0
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atom_modify sort 0 0
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#------------------------------------------------------------------------------#
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#---------------------- Thermostat & Barostat ---------------------------------#
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fix f1 all nve
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fix f2 all spring/self 10.0
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fix f3 all ti/rs 1.0 0.5 2000 1000 function 2
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fix f4 all langevin 100.0 100.0 0.5 1230917 zero yes
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#------------------------------------------------------------------------------#
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#------------------ Computes, variables & modifications -----------------------#
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compute Tcm all temp/com
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fix_modify f4 temp Tcm
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variable step equal step
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variable U equal f_f2/atoms
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variable lambda equal f_f3[1]
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variable dlambda equal f_f3[2]
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#------------------------------------------------------------------------------#
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#------------------------- Thermo stuff ---------------------------------------#
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thermo 0
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timestep 0.001
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#------------------------------------------------------------------------------#
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#------------------------- Running the Simulation -----------------------------#
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velocity all create 200.0 8128481 mom yes rot yes dist gaussian
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# Forward.
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run 999
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fix f5 all print 1 "${step} ${U} ${lambda} ${dlambda}" &
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screen no file forward_rs.dat &
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title '# step U lambda dlambda'
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run 2001
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unfix f5
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# Backward.
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run 999
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fix f5 all print 1 "${step} ${U} ${lambda} ${dlambda}" &
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screen no file backward_rs.dat &
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title '# step U lambda dlmabda'
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run 2001
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unfix f5
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#------------------------------------------------------------------------------#
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