30 lines
613 B
Plaintext
30 lines
613 B
Plaintext
variable ibead uloop 32 pad
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variable out_freq string 1
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variable job_name string H2
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units real
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atom_style full
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pair_style table linear 10000
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neighbor 2.0 bin
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neigh_modify every 1 delay 0 check no
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read_data H2.data
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pair_coeff 1 * pair.table PAIR_H2
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timestep 0.001
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thermo_style custom step temp pe etotal pzz
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thermo ${out_freq}
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velocity all create 1.0 1985 rot yes dist gaussian
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fix 1 all pimd method nmpimd fmass 1.0 temp 25.0 nhc 4
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dump dcd all dcd ${out_freq} dcd/${job_name}_${ibead}.dcd
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restart ${out_freq} restart/${job_name}_${ibead}.restart1 restart/${job_name}_${ibead}.restart2
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run 100000
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