2017-07-06 05:44:18 +08:00
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# AIREBO polyethelene benchmark
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2018-11-29 03:28:20 +08:00
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units metal
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atom_style atomic
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2017-07-06 05:44:18 +08:00
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2018-11-29 03:28:20 +08:00
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read_data data.airebo
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2017-07-06 05:44:18 +08:00
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2018-11-29 03:28:20 +08:00
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replicate 17 16 2
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2017-07-06 05:44:18 +08:00
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2018-11-29 03:28:20 +08:00
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neighbor 0.5 bin
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neigh_modify delay 5 every 1
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2017-07-06 05:44:18 +08:00
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2018-11-29 03:28:20 +08:00
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pair_style airebo/morse 3.0 1 1
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pair_coeff * * CH.airebo-m C H
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2017-07-06 05:44:18 +08:00
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2018-11-29 03:28:20 +08:00
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velocity all create 300.0 761341
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2017-07-06 05:44:18 +08:00
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2018-11-29 03:28:20 +08:00
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fix 1 all nve
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timestep 0.0005
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2017-07-06 05:44:18 +08:00
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2018-11-29 03:28:20 +08:00
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thermo 10
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run 100
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