nep框架搭建

2025-12-08 22:05:06 +08:00
parent 5057d18e98
commit cba2afb403
9 changed files with 498 additions and 5 deletions
--- a/template/00_md/run_rump.in
+++ b/template/00_md/run_rump.in
@@ -0,0 +1,8 @@
+potential ./nep.txt
+velocity 100
+ensemble npt_mttk temp 100 400 aniso 0 0
+run 100000
+ensemble npt_mttk temp 400 1200 aniso 0 0
+dump_thermo 10
+dump_exyz 10000
+run 100000