nep框架重构

2025-12-09 09:20:37 +08:00
parent 91bdb0dab1
commit 90e3d95b16
5 changed files with 45 additions and 0 deletions
--- a/template/00.md/preheat/run.in
+++ b/template/00.md/preheat/run.in
@@ -0,0 +1,10 @@
+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
--- a/template/00.md/production/run.in
+++ b/template/00.md/production/run.in
@@ -0,0 +1,7 @@
+potential ./nep.txt
+velocity 400
+
+ensemble npt_mttk temp 400 800 aniso 0 0
+dump_thermo 10
+dump_exyz 100
+run 500000