From 2eb1ce98d9e9eb069113f3a83d2ee379f05e1404 Mon Sep 17 00:00:00 2001
From: Yifan Li <yifanl0716@gmail.com>
Date: Wed, 20 Mar 2024 14:06:44 -0400
Subject: [PATCH] add compute_t_prim for method=PIMD

---
 src/REPLICA/fix_pimd_langevin.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp
index c6886fbed7..47a710cabf 100644
--- a/src/REPLICA/fix_pimd_langevin.cpp
+++ b/src/REPLICA/fix_pimd_langevin.cpp
@@ -696,6 +696,7 @@ void FixPIMDLangevin::post_force(int /*flag*/)
     inter_replica_comm(x);
     spring_force();
     compute_spring_energy();
+    compute_t_prim();
     if (mapflag) {
       for (int i = 0; i < nlocal; i++) { domain->unmap_inv(x[i], image[i]); }
     }