add the missing dividing by np in compute t_prim

2023-10-20 23:41:06 -04:00
parent 58d299d08e
commit 3d480a01a5
1 changed files with 1 additions and 1 deletions
--- a/src/REPLICA/fix_pimd_langevin.cpp
+++ b/src/REPLICA/fix_pimd_langevin.cpp
@ -1347,7 +1347,7 @@ void FixPIMDLangevin::compute_tote()

 void FixPIMDLangevin::compute_t_prim()
 {
-  t_prim = 1.5 * atom->natoms * np * force->boltz * temp - total_spring_energy;
+  t_prim = 1.5 * atom->natoms * np * force->boltz * temp - total_spring_energy / np;
 }

 /* ---------------------------------------------------------------------- */