32 lines
843 B
Plaintext
32 lines
843 B
Plaintext
# LJ particles
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variable lambda world 900 910 920 930
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variable rep world 0 1 2 3
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#variable walker world 0 1 3 2
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variable T0 equal 300.0
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variable press equal 0.0
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units real
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atom_style full
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pair_style lj/cut 5.0
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# LJ particles
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log ${rep}/log.lammps.${rep}
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print "This is replica: ${rep}"
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read_data ${rep}/lj.data
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#dump dump all xyz 1000 ${rep}/dump.xyz
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fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
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fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
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thermo 10
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thermo_style custom step temp f_fxgREM pe etotal press vol
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thermo_modify press fxgREM_press
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timestep 1.0
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temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
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#write_data ${rep}/lj-out.data
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