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NEP-auto/template/00.md/preheat/run.in
2025-12-09 09:20:37 +08:00

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potential ./nep89.txt
velocity 100
ensemble npt_mttk temp 100 400 aniso 0 0
run 100000
ensemble npt_mttk temp 400 800 aniso 0 0
dump_thermo 10
dump_exyz 10000
run 100000