Merge pull request lammps#3949 from Yi-FanLi/pimd_langevin_fix_t_prim

fix pimd/langevin: fix a small bug in the output of t_prim
stanmoore1 · Oct 21, 2023 · 1db5643 · 1db5643
2 parents 58d299d + 80f72e7
commit 1db5643
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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 * inverse_np;
 }
 
 /* ---------------------------------------------------------------------- */