From f1a9eab5da42a22002a11301142a267bcefba16e Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 15 May 2020 13:07:34 -0600
Subject: [PATCH] initialze omega and angmom when read data file

---
 src/PERI/atom_vec_peri.cpp | 2 +-
 src/SPIN/atom_vec_spin.cpp | 2 +-
 src/atom_vec_ellipsoid.cpp | 5 +++++
 src/atom_vec_ellipsoid.h   | 1 +
 src/atom_vec_sphere.cpp    | 5 +++++
 src/atom_vec_sphere.h      | 1 +
 6 files changed, 14 insertions(+), 2 deletions(-)

diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index 093878d4cf..5ce74575ba 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -64,7 +64,7 @@ AtomVecPeri::AtomVecPeri(LAMMPS *lmp) : AtomVec(lmp)
   fields_restart = (char *) "rmass vfrac s0 x0";
   fields_create = (char *) "rmass vfrac s0 x0";
   fields_data_atom = (char *) "id type vfrac rmass x";
-  fields_data_vel = (char *) "id v omega";
+  fields_data_vel = (char *) "id v";
 
   setup_fields();
 }
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index 2f7f3f7655..ef0a79a8d3 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -56,7 +56,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
   fields_restart = (char *) "sp";
   fields_create = (char *) "sp";
   fields_data_atom = (char *) "id type x sp";
-  fields_data_vel = (char *) "id v omega";
+  fields_data_vel = (char *) "id v";
 
   setup_fields();
 }
diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp
index c4c9942aed..a0cded549f 100644
--- a/src/atom_vec_ellipsoid.cpp
+++ b/src/atom_vec_ellipsoid.cpp
@@ -84,6 +84,7 @@ void AtomVecEllipsoid::grow_pointers()
 {
   ellipsoid = atom->ellipsoid;
   rmass = atom->rmass;
+  angmom = atom->angmom;
 }
 
 /* ----------------------------------------------------------------------
@@ -444,6 +445,10 @@ void AtomVecEllipsoid::data_atom_post(int ilocal)
 
   if (rmass[ilocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
+
+  angmom[ilocal][0] = 0.0;
+  angmom[ilocal][1] = 0.0;
+  angmom[ilocal][2] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h
index bbf3922bb3..4f63112ff7 100644
--- a/src/atom_vec_ellipsoid.h
+++ b/src/atom_vec_ellipsoid.h
@@ -65,6 +65,7 @@ class AtomVecEllipsoid : public AtomVec {
  private:
   int *ellipsoid;
   double *rmass;
+  double **angmom;
 
   int nghost_bonus,nmax_bonus;
   int ellipsoid_flag;
diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp
index e1d92c7a8d..03f417b1d0 100644
--- a/src/atom_vec_sphere.cpp
+++ b/src/atom_vec_sphere.cpp
@@ -109,6 +109,7 @@ void AtomVecSphere::grow_pointers()
 {
   radius = atom->radius;
   rmass = atom->rmass;
+  omega = atom->omega;
 }
 
 /* ----------------------------------------------------------------------
@@ -135,6 +136,10 @@ void AtomVecSphere::data_atom_post(int ilocal)
 
   if (rmass[ilocal] <= 0.0)
     error->one(FLERR,"Invalid density in Atoms section of data file");
+
+  omega[ilocal][0] = 0.0;
+  omega[ilocal][1] = 0.0;
+  omega[ilocal][2] = 0.0;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h
index 2b735f1163..bfd4e4241d 100644
--- a/src/atom_vec_sphere.h
+++ b/src/atom_vec_sphere.h
@@ -38,6 +38,7 @@ class AtomVecSphere : public AtomVec {
 
  private:
   double *radius,*rmass;
+  double **omega;
 
   int radvary;
   double radius_one,rmass_one;