potential ./nep.txt
time_step 1

# Stage 1: Heating (NPT) - 30 ps
velocity 300
ensemble npt_scr 300 {T} 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
run 30000

# Stage 2: Equilibration (NPT) - 60 ps
ensemble npt_scr {T} {T} 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
run 60000

# Stage 3: Production (NVT)
ensemble nvt_nhc {T} {T} 100
# MSD 设置: 10 * window * 20 = steps
compute_msd 10 {MSD_WINDOW} group 0 0
dump_thermo 1000
dump_exyz 5000
run {STEPS}