From c77960c02cf4bf0bb634be4eef5e9a725f45fff5 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 Mar 2015 14:53:37 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13336
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid.cpp       | 40 +++++++++++++++++++++++++++++++++++
 src/RIGID/fix_rigid_small.cpp | 38 +++++++++++++++++++++++++++++++++
 2 files changed, 78 insertions(+)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 5cac49be92..30cd1eb1f8 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -2297,6 +2297,16 @@ void FixRigid::grow_arrays(int nmax)
     if (orientflag) memory->grow(orient,nmax,orientflag,"rigid:orient");
     if (dorientflag) memory->grow(dorient,nmax,3,"rigid:dorient");
   }
+
+  // check for regrow of vatom
+  // must be done whether per-atom virial is accumulated on this step or not
+  //   b/c this is only time grow_array() may be called
+  // need to regrow b/c vatom is calculated before and after atom migration
+
+  if (nmax > maxvatom) {
+    maxvatom = atom->nmax;
+    memory->grow(vatom,maxvatom,6,"fix:vatom");
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -2320,6 +2330,13 @@ void FixRigid::copy_arrays(int i, int j, int delflag)
       dorient[j][2] = dorient[i][2];
     }
   }
+
+  // must also copy vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[j][k] = vatom[i][k];
 }
 
 /* ----------------------------------------------------------------------
@@ -2333,6 +2350,13 @@ void FixRigid::set_arrays(int i)
   displace[i][0] = 0.0;
   displace[i][1] = 0.0;
   displace[i][2] = 0.0;
+
+  // must also zero vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[i][k] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
@@ -2357,6 +2381,14 @@ int FixRigid::pack_exchange(int i, double *buf)
     buf[m++] = dorient[i][1];
     buf[m++] = dorient[i][2];
   }
+
+  // must also pack vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      buf[m++] = vatom[i][k];
+
   return m;
 }
 
@@ -2382,6 +2414,14 @@ int FixRigid::unpack_exchange(int nlocal, double *buf)
     dorient[nlocal][1] = buf[m++];
     dorient[nlocal][2] = buf[m++];
   }
+
+  // must also unpack vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[nlocal][k] = buf[m++];
+
   return m;
 }
 
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 42f9089170..216d61ef27 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2540,6 +2540,16 @@ void FixRigidSmall::grow_arrays(int nmax)
     if (orientflag) memory->grow(orient,nmax,orientflag,"rigid/small:orient");
     if (dorientflag) memory->grow(dorient,nmax,3,"rigid/small:dorient");
   }
+
+  // check for regrow of vatom
+  // must be done whether per-atom virial is accumulated on this step or not
+  //   b/c this is only time grow_array() may be called
+  // since vatom is calculated before and after atom migration
+
+  if (nmax > maxvatom) {
+    maxvatom = atom->nmax;
+    memory->grow(vatom,maxvatom,6,"fix:vatom");
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -2565,6 +2575,13 @@ void FixRigidSmall::copy_arrays(int i, int j, int delflag)
     }
   }
 
+  // must also copy vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[j][k] = vatom[i][k];
+
   // if deleting atom J via delflag and J owns a body, then delete it
 
   if (delflag && bodyown[j] >= 0) {
@@ -2593,6 +2610,13 @@ void FixRigidSmall::set_arrays(int i)
   displace[i][0] = 0.0;
   displace[i][1] = 0.0;
   displace[i][2] = 0.0;
+
+  // must also zero vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[i][k] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
@@ -2706,6 +2730,13 @@ int FixRigidSmall::pack_exchange(int i, double *buf)
 
   if (!bodytag[i]) return m;
 
+  // must also pack vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      buf[m++] = vatom[i][k];
+
   // atom does not own its rigid body
 
   if (bodyown[i] < 0) {
@@ -2754,6 +2785,13 @@ int FixRigidSmall::unpack_exchange(int nlocal, double *buf)
     return m;
   }
 
+  // must also unpack vatom if per-atom virial calculated on this timestep
+  // since vatom is calculated before and after atom migration
+
+  if (vflag_atom)
+    for (int k = 0; k < 6; k++)
+      vatom[nlocal][k] = buf[m++];
+
   // atom does not own its rigid body
 
   bodyown[nlocal] = static_cast<int> (buf[m++]);