From 6edaf42b3dbfa7ef0da4b399e720c4737faef778 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 24 Mar 2022 11:41:47 -0400
Subject: [PATCH] fix temperature initialization bug in KOKKOS nose-hoover code

---
 src/KOKKOS/fix_nh_kokkos.cpp | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 1d32d4f63e..783ae65737 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -88,6 +88,11 @@ void FixNHKokkos<DeviceType>::init()
 template<class DeviceType>
 void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
 {
+  // tdof needed by compute_temp_target()
+
+  t_current = temperature->compute_scalar();
+  tdof = temperature->dof;
+
   // t_target is needed by NPH and NPT in compute_scalar()
   // If no thermostat or using fix nphug,
   // t_target must be defined by other means.
@@ -737,4 +742,3 @@ template class FixNHKokkos<LMPDeviceType>;
 template class FixNHKokkos<LMPHostType>;
 #endif
 }
-