19 lines
439 B
Plaintext
19 lines
439 B
Plaintext
potential ./nep.txt
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time_step 1
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# Stage 1: Heating (NPT) - 30 ps
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velocity 300
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ensemble npt_scr 300 {T} 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
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run 30000
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# Stage 2: Equilibration (NPT) - 60 ps
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ensemble npt_scr {T} {T} 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
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run 60000
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# Stage 3: Production (NVT)
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ensemble nvt_nhc {T} {T} 100
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# MSD 设置: 10 * window * 20 = steps
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compute_msd 10 {MSD_WINDOW} group 0 0
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dump_thermo 1000
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dump_exyz 5000
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run {STEPS} |