From 944c3bc91d3b372397f5dc30f843cca787110cb0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 11 Jul 2019 17:42:58 -0400
Subject: [PATCH] fix bug reported by jesse carter on lammps-users

---
 src/USER-INTEL/fix_nh_intel.cpp  |  2 +-
 src/USER-INTEL/fix_nve_intel.cpp | 11 +++++++++++
 2 files changed, 12 insertions(+), 1 deletion(-)

diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp
index bf4764f104..a072e823a4 100644
--- a/src/USER-INTEL/fix_nh_intel.cpp
+++ b/src/USER-INTEL/fix_nh_intel.cpp
@@ -335,7 +335,7 @@ void FixNHIntel::reset_dt()
   if (nlocal > _nlocal_max) {
     if (_nlocal_max) memory->destroy(_dtfm);
     _nlocal_max = static_cast<int>(1.20 * nlocal);
-    memory->create(_dtfm, _nlocal_max * 3, "fix_nve_intel:dtfm");
+    memory->create(_dtfm, _nlocal_max * 3, "fix_nh_intel:dtfm");
   }
 
   _nlocal3 = nlocal * 3;
diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp
index 7dee31d2f4..f5d0513b65 100644
--- a/src/USER-INTEL/fix_nve_intel.cpp
+++ b/src/USER-INTEL/fix_nve_intel.cpp
@@ -75,6 +75,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/)
       x[i] += dtv * v[i];
     }
   } else if (igroup == 0) {
+    if (neighbor->ago == 0) reset_dt();
     #if defined(LMP_SIMD_COMPILER)
     #pragma vector aligned
     #pragma simd
@@ -84,6 +85,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/)
       x[i] += dtv * v[i];
     }
   } else {
+    if (neighbor->ago == 0) reset_dt();
     #if defined(LMP_SIMD_COMPILER)
     #pragma vector aligned
     #pragma simd
@@ -114,6 +116,15 @@ void FixNVEIntel::final_integrate()
     #endif
     for (int i = 0; i < _nlocal3; i++)
       v[i] += dtfm * f[i];
+  } else if (igroup == 0) {
+    if (neighbor->ago == 0) reset_dt();
+    #if defined(LMP_SIMD_COMPILER)
+    #pragma vector aligned
+    #pragma simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++) {
+      v[i] += _dtfm[i] * f[i];
+    }
   } else {
     if (neighbor->ago == 0) reset_dt();
     #if defined(LMP_SIMD_COMPILER)