26 lines
526 B
Plaintext
26 lines
526 B
Plaintext
#info all out log
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units metal
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atom_style atomic
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boundary p p p
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atom_modify map hash
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read_data ace_compute_struct.data
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mass 1 1.00
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mass 2 14.00
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mass 3 15.999
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pair_style zero 5.7
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pair_coeff * *
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compute ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
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fix ace all ave/time 1 1 1 c_ace[*] file desc_out.dat mode vector
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thermo 1
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thermo_style custom &
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pe pxy c_ace[1][1] c_ace[1][2]
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thermo_modify norm no
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run 0
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uncompute ace
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unfix ace
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