nep框架重构 03.train

template/04.predict/run.in

@@ -0,0 +1,19 @@
+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}