29 lines
594 B
Plaintext
29 lines
594 B
Plaintext
units lj
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dimension 3
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include ${manifold}.setup
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fix step all nve/manifold/rattle 1e-6 10 ${manifold} ${manifold_params}
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pair_style lj/smooth/linear 2.5
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pair_coeff * * 1.0 1.0
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pair_modify shift yes
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# Rebalance:
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fix load all balance 1000 1.0 shift "xyz" 10 1.05
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timestep 0.0005
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variable t equal time
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variable U equal pe
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variable K equal ke
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variable E equal "v_U + v_K"
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fix therm all print 25000 "$t $U $K $E" file thermo.${manifold}.dat screen no
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dump traj all custom 1000000 dump.${manifold}.gz id type x y z
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thermo_style custom time step temp pe ke etotal
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thermo 10000
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run ${STEPS}
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