diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst
index 2c67d44f24..91910ccdaa 100644
--- a/doc/src/Commands_compute.rst
+++ b/doc/src/Commands_compute.rst
@@ -28,6 +28,7 @@ KOKKOS, o = OPENMP, t = OPT.
    * :doc:`angle <compute_angle>`
    * :doc:`angle/local <compute_angle_local>`
    * :doc:`angmom/chunk <compute_angmom_chunk>`
+   * :doc:`ave/sphere/atom (k) <compute_ave_sphere_atom>`
    * :doc:`basal/atom <compute_basal_atom>`
    * :doc:`body/local <compute_body_local>`
    * :doc:`bond <compute_bond>`
diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 3a593b5a3f..c06f4c86e3 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -7772,9 +7772,6 @@ keyword to allow for additional bonds to be formed
    The system size must fit in a 32-bit integer to use this dump
    style.
 
-*Too many atoms to dump sort*
-   Cannot sort when running with more than 2\^31 atoms.
-
 *Too many elements extracted from MEAM library.*
    Increase 'maxelt' in meam.h and recompile.
 
diff --git a/doc/src/angle_class2.rst b/doc/src/angle_class2.rst
index f257d96dc3..4e8e515564 100644
--- a/doc/src/angle_class2.rst
+++ b/doc/src/angle_class2.rst
@@ -64,34 +64,44 @@ These are the 4 coefficients for the :math:`E_a` formula:
 radians internally; hence the various :math:`K` are effectively energy
 per radian\^2 or radian\^3 or radian\^4.
 
-For the :math:`E_{bb}` formula, each line in a :doc:`angle_coeff <angle_coeff>`
-command in the input script lists 4 coefficients, the first of which
-is "bb" to indicate they are BondBond coefficients.  In a data file,
-these coefficients should be listed under a "BondBond Coeffs" heading
-and you must leave out the "bb", i.e. only list 3 coefficients after
-the angle type.
+For the :math:`E_{bb}` formula, each line in a :doc:`angle_coeff
+<angle_coeff>` command in the input script lists 4 coefficients, the
+first of which is "bb" to indicate they are BondBond coefficients.  In
+a data file, these coefficients should be listed under a "BondBond
+Coeffs" heading and you must leave out the "bb", i.e. only list 3
+coefficients after the angle type.
 
 * bb
 * :math:`M` (energy/distance\^2)
 * :math:`r_1` (distance)
 * :math:`r_2` (distance)
 
-For the :math:`E_{ba}` formula, each line in a :doc:`angle_coeff <angle_coeff>`
-command in the input script lists 5 coefficients, the first of which
-is "ba" to indicate they are BondAngle coefficients.  In a data file,
-these coefficients should be listed under a "BondAngle Coeffs" heading
-and you must leave out the "ba", i.e. only list 4 coefficients after
-the angle type.
+For the :math:`E_{ba}` formula, each line in a :doc:`angle_coeff
+<angle_coeff>` command in the input script lists 5 coefficients, the
+first of which is "ba" to indicate they are BondAngle coefficients.
+In a data file, these coefficients should be listed under a "BondAngle
+Coeffs" heading and you must leave out the "ba", i.e. only list 4
+coefficients after the angle type.
 
 * ba
-* :math:`N_1` (energy/distance\^2)
-* :math:`N_2` (energy/distance\^2)
+* :math:`N_1` (energy/distance)
+* :math:`N_2` (energy/distance)
 * :math:`r_1` (distance)
 * :math:`r_2` (distance)
 
 The :math:`\theta_0` value in the :math:`E_{ba}` formula is not specified,
 since it is the same value from the :math:`E_a` formula.
 
+.. note::
+
+   It is important that the order of the I,J,K atoms in each angle
+   listed in the Angles section of the data file read by the
+   :doc:`read_data <read_data>` command be consistent with the order
+   of the :math:`r_1` and :math:`r_2` BondBond and BondAngle
+   coefficients.  This is because the terms in the formulas for
+   :math:`E_{bb}` and :math:`E_{ba}` will use the I,J atoms to compute
+   :math:`r_{ij}` and the J,K atoms to compute :math:`r_{jk}`.
+
 ----------
 
 .. include:: accel_styles.rst
diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index 71d3bada76..9edd7e8474 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -174,6 +174,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`angle <compute_angle>` - energy of each angle sub-style
 * :doc:`angle/local <compute_angle_local>` - theta and energy of each angle
 * :doc:`angmom/chunk <compute_angmom_chunk>` - angular momentum for each chunk
+* :doc:`ave/sphere/atom <compute_ave_sphere_atom>` - compute local density and temperature around each atom
 * :doc:`basal/atom <compute_basal_atom>` - calculates the hexagonal close-packed "c" lattice vector of each atom
 * :doc:`body/local <compute_body_local>` - attributes of body sub-particles
 * :doc:`bond <compute_bond>` - energy of each bond sub-style
diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst
new file mode 100644
index 0000000000..db04682865
--- /dev/null
+++ b/doc/src/compute_ave_sphere_atom.rst
@@ -0,0 +1,101 @@
+.. index:: compute ave/sphere/atom
+.. index:: compute ave/sphere/atom/kk
+
+compute ave/sphere/atom command
+================================
+
+Accelerator Variants: *ave/sphere/atom/kk*
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   compute ID group-ID ave/sphere/atom keyword values ...
+
+* ID, group-ID are documented in :doc:`compute <compute>` command
+* ave/sphere/atom = style name of this compute command
+* one or more keyword/value pairs may be appended
+
+  .. parsed-literal::
+
+     keyword = *cutoff*
+       *cutoff* value = distance cutoff
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   compute 1 all ave/sphere/atom
+
+   compute 1 all ave/sphere/atom cutoff 5.0
+   comm_modify cutoff 5.0
+
+Description
+"""""""""""
+
+Define a computation that calculates the local density and temperature
+for each atom and neighbors inside a spherical cutoff.
+
+The optional keyword *cutoff* defines the distance cutoff
+used when searching for neighbors. The default value is the cutoff
+specified by the pair style. If no pair style is defined, then a cutoff
+must be defined using this keyword. If the specified cutoff is larger than
+that of the pair_style plus neighbor skin (or no pair style is defined),
+the *comm_modify cutoff* option must also be set to match that of the
+*cutoff* keyword.
+
+The neighbor list needed to compute this quantity is constructed each
+time the calculation is performed (i.e. each time a snapshot of atoms
+is dumped).  Thus it can be inefficient to compute/dump this quantity
+too frequently.
+
+.. note::
+
+   If you have a bonded system, then the settings of
+   :doc:`special_bonds <special_bonds>` command can remove pairwise
+   interactions between atoms in the same bond, angle, or dihedral.  This
+   is the default setting for the :doc:`special_bonds <special_bonds>`
+   command, and means those pairwise interactions do not appear in the
+   neighbor list.  Because this fix uses the neighbor list, it also means
+   those pairs will not be included in the order parameter.  This
+   difficulty can be circumvented by writing a dump file, and using the
+   :doc:`rerun <rerun>` command to compute the order parameter for
+   snapshots in the dump file.  The rerun script can use a
+   :doc:`special_bonds <special_bonds>` command that includes all pairs in
+   the neighbor list.
+
+----------
+
+
+.. include:: accel_styles.rst
+
+
+----------
+
+Output info
+"""""""""""
+
+This compute calculates a per-atom array with two columns: density and temperature.
+
+These values can be accessed by any command that uses per-atom values
+from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
+page for an overview of LAMMPS output options.
+
+Restrictions
+""""""""""""
+
+This compute is part of the EXTRA-COMPUTE package.  It is only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`comm_modify <comm_modify>`
+
+Default
+"""""""
+
+The option defaults are *cutoff* = pair style cutoff
+
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index da7ccffeb2..88b375ecb6 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -561,7 +561,9 @@ The dump *local* style cannot be sorted by atom ID, since there are
 typically multiple lines of output per atom.  Some dump styles, such
 as *dcd* and *xtc*, require sorting by atom ID to format the output
 file correctly.  If multiple processors are writing the dump file, via
-the "%" wildcard in the dump filename, then sorting cannot be
+the "%" wildcard in the dump filename and the *nfile* or *fileper*
+keywords are set to non-default values (i.e. the number of dump file
+pieces is not equal to the number of procs), then sorting cannot be
 performed.
 
 .. note::
diff --git a/src/.gitignore b/src/.gitignore
index 19bafa4b52..695c9a19af 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -429,6 +429,8 @@
 /commgrid.h
 /compute_ackland_atom.cpp
 /compute_ackland_atom.h
+/compute_ave_sphere_atom.cpp
+/compute_ave_sphere_atom.h
 /compute_basal_atom.cpp
 /compute_basal_atom.h
 /compute_body_local.cpp
diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp
index 82e31440f5..c37c5a8f65 100644
--- a/src/CLASS2/angle_class2.cpp
+++ b/src/CLASS2/angle_class2.cpp
@@ -169,6 +169,8 @@ void AngleClass2::compute(int eflag, int vflag)
 
     // force & energy for bond-angle term
 
+    dr1 = r1 - ba_r1[type];
+    dr2 = r2 - ba_r2[type];
     aa1 = s * dr1 * ba_k1[type];
     aa2 = s * dr2 * ba_k2[type];
 
@@ -459,6 +461,9 @@ double AngleClass2::single(int type, int i1, int i2, int i3)
   double dr2 = r2 - bb_r2[type];
   energy += bb_k[type]*dr1*dr2;
 
+  dr1 = r1 - ba_r1[type];
+  dr2 = r2 - ba_r2[type];
   energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
   return energy;
 }
diff --git a/src/Depend.sh b/src/Depend.sh
index af88f24bb4..a8e17e0546 100755
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -77,6 +77,10 @@ if (test $1 = "DPD-BASIC") then
   depend INTEL
 fi
 
+if (test $1 = "EXTRA-COMPUTE") then
+  depend KOKKOS
+fi
+
 if (test $1 = "EXTRA-MOLECULE") then
   depend GPU
   depend OPENMP
diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
new file mode 100644
index 0000000000..14a4c364a1
--- /dev/null
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -0,0 +1,278 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_ave_sphere_atom.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "update.h"
+#include "math_const.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAveSphereAtom::ComputeAveSphereAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg),
+  result(nullptr)
+{
+  if (narg < 3 || narg > 5) error->all(FLERR,"Illegal compute ave/sphere/atom command");
+
+  // process optional args
+
+  cutoff = 0.0;
+
+  int iarg = 3;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"cutoff") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal compute ave/sphere/atom command");
+      cutoff = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (cutoff <= 0.0) error->all(FLERR,"Illegal compute ave/sphere/atom command");
+      iarg += 2;
+    } else error->all(FLERR,"Illegal compute ave/sphere/atom command");
+  }
+
+  peratom_flag = 1;
+  size_peratom_cols = 2;
+  comm_forward = 3;
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAveSphereAtom::~ComputeAveSphereAtom()
+{
+  if (copymode) return;
+
+  memory->destroy(result);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAveSphereAtom::init()
+{
+  if (!force->pair && cutoff == 0.0)
+    error->all(FLERR,"Compute ave/sphere/atom requires a cutoff be specified "
+               "or a pair style be defined");
+
+  double skin = neighbor->skin;
+  if (cutoff != 0.0) {
+    double cutghost;            // as computed by Neighbor and Comm
+    if (force->pair)
+      cutghost = MAX(force->pair->cutforce+skin,comm->cutghostuser);
+    else
+      cutghost = comm->cutghostuser;
+
+    if (cutoff > cutghost)
+      error->all(FLERR,"Compute ave/sphere/atom cutoff exceeds ghost atom range - "
+                 "use comm_modify cutoff command");
+  }
+
+  int cutflag = 1;
+  if (force->pair) {
+    if (cutoff == 0.0) {
+      cutoff = force->pair->cutforce;
+    }
+    if (cutoff <= force->pair->cutforce+skin) cutflag = 0;
+  }
+
+  cutsq = cutoff*cutoff;
+  sphere_vol = 4.0/3.0*MY_PI*cutsq*cutoff;
+
+  // need an occasional full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->compute = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+  if (cutflag) {
+    neighbor->requests[irequest]->cut = 1;
+    neighbor->requests[irequest]->cutoff = cutoff;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAveSphereAtom::init_list(int /*id*/, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAveSphereAtom::compute_peratom()
+{
+  int i,j,ii,jj,inum,jnum;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int count;
+  double vsum[3],vavg[3],vnet[3];
+
+  invoked_peratom = update->ntimestep;
+
+  // grow result array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(result);
+    nmax = atom->nmax;
+    memory->create(result,nmax,2,"ave/sphere/atom:result");
+    array_atom = result;
+  }
+
+  // need velocities of ghost atoms
+
+  comm->forward_comm_compute(this);
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // compute properties for each atom in group
+  // use full neighbor list to count atoms less than cutoff
+
+  double **x = atom->x;
+  double **v = atom->v;
+  int *mask = atom->mask;
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+
+    if (mask[i] & groupbit) {
+      xtmp = x[i][0];
+      ytmp = x[i][1];
+      ztmp = x[i][2];
+      jlist = firstneigh[i];
+      jnum = numneigh[i];
+
+      // i atom contribution
+
+      count = 1;
+      vsum[0] = v[i][0];
+      vsum[1] = v[i][1];
+      vsum[2] = v[i][2];
+
+      for (jj = 0; jj < jnum; jj++) {
+        j = jlist[jj];
+        j &= NEIGHMASK;
+
+        delx = xtmp - x[j][0];
+        dely = ytmp - x[j][1];
+        delz = ztmp - x[j][2];
+        rsq = delx*delx + dely*dely + delz*delz;
+        if (rsq < cutsq) {
+          count++;
+          vsum[0] += v[j][0];
+          vsum[1] += v[j][1];
+          vsum[2] += v[j][2];
+        }
+      }
+
+      vavg[0] = vsum[0]/count;
+      vavg[1] = vsum[1]/count;
+      vavg[2] = vsum[2]/count;
+
+      // i atom contribution
+
+      count = 1;
+      vnet[0] = v[i][0] - vavg[0];
+      vnet[1] = v[i][1] - vavg[1];
+      vnet[2] = v[i][2] - vavg[2];
+      double ke_sum = vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2];
+
+      for (jj = 0; jj < jnum; jj++) {
+        j = jlist[jj];
+        j &= NEIGHMASK;
+
+        delx = xtmp - x[j][0];
+        dely = ytmp - x[j][1];
+        delz = ztmp - x[j][2];
+        rsq = delx*delx + dely*dely + delz*delz;
+        if (rsq < cutsq) {
+          count++;
+          vnet[0] = v[j][0] - vavg[0];
+          vnet[1] = v[j][1] - vavg[1];
+          vnet[2] = v[j][2] - vavg[2];
+          ke_sum += vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2];
+        }
+      }
+      double density = count/sphere_vol;
+      double temp = ke_sum/3.0/count;
+      result[i][0] = density;
+      result[i][1] = temp;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeAveSphereAtom::pack_forward_comm(int n, int *list, double *buf,
+                                        int /*pbc_flag*/, int * /*pbc*/)
+{
+  double **v = atom->v;
+
+  int i,m=0;
+  for (i = 0; i < n; ++i) {
+    buf[m++] = v[list[i]][0];
+    buf[m++] = v[list[i]][1];
+    buf[m++] = v[list[i]][2];
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAveSphereAtom::unpack_forward_comm(int n, int first, double *buf)
+{
+  double **v = atom->v;
+
+  int i,last,m=0;
+  last = first + n;
+  for (i = first; i < last; ++i) {
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeAveSphereAtom::memory_usage()
+{
+  double bytes = (double)2*nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h
new file mode 100644
index 0000000000..9b5e38750b
--- /dev/null
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.h
@@ -0,0 +1,67 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(ave/sphere/atom,ComputeAveSphereAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_AVE_SPHERE_ATOM_H
+#define LMP_COMPUTE_AVE_SPHERE_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeAveSphereAtom : public Compute {
+ public:
+  ComputeAveSphereAtom(class LAMMPS *, int, char **);
+  virtual ~ComputeAveSphereAtom();
+  virtual void init();
+  void init_list(int, class NeighList *);
+  virtual void compute_peratom();
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  double memory_usage();
+
+ protected:
+  int nmax;
+  double cutoff,cutsq,sphere_vol;
+  class NeighList *list;
+
+  double **result;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute ave/sphere/atom requires a cutoff be specified or a pair style be defined
+
+Self-explanatory.
+
+E: Compute ave/sphere/atom cutoff exceeds ghost atom range - use comm_modify cutoff command
+
+Self-explanatory.
+
+*/
diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp
index bc9c98caa0..a59de9773c 100644
--- a/src/H5MD/dump_h5md.cpp
+++ b/src/H5MD/dump_h5md.cpp
@@ -181,6 +181,7 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   // allocate global array for atom coords
 
   bigint n = group->count(igroup);
+  if ((bigint) domain->dimension*n > MAXSMALLINT) error->all(FLERR,"Too many atoms for dump h5md");
   natoms = static_cast<int> (n);
 
   if (every_position>=0)
diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h
index 28b74649c6..5e3f3f8279 100644
--- a/src/H5MD/dump_h5md.h
+++ b/src/H5MD/dump_h5md.h
@@ -90,6 +90,11 @@ E: Dump h5md requires sorting by atom ID
 
 Use the dump_modify sort command to enable this.
 
+E: Too many atoms for dump h5md
+
+The system size must fit in a 32-bit integer to use this dump
+style.
+
 E: Cannot use variable every setting for dump xtc
 
 The format of this file requires snapshots at regular intervals.
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 04bf84ed31..45fa0654a9 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -88,6 +88,8 @@ action comm_kokkos.cpp
 action comm_kokkos.h
 action comm_tiled_kokkos.cpp
 action comm_tiled_kokkos.h
+action compute_ave_sphere_atom_kokkos.cpp compute_ave_sphere_atom.cpp
+action compute_ave_sphere_atom_kokkos.h compute_ave_sphere_atom.h
 action compute_coord_atom_kokkos.cpp
 action compute_coord_atom_kokkos.h
 action compute_orientorder_atom_kokkos.cpp
diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp
index 146e8b40ea..2a386f6489 100644
--- a/src/KOKKOS/angle_class2_kokkos.cpp
+++ b/src/KOKKOS/angle_class2_kokkos.cpp
@@ -224,8 +224,8 @@ void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND
 
   // force & energy for bond-bond term
 
-  const F_FLOAT dr1 = r1 - d_bb_r1[type];
-  const F_FLOAT dr2 = r2 - d_bb_r2[type];
+  F_FLOAT dr1 = r1 - d_bb_r1[type];
+  F_FLOAT dr2 = r2 - d_bb_r2[type];
   const F_FLOAT tk1 = d_bb_k[type] * dr1;
   const F_FLOAT tk2 = d_bb_k[type] * dr2;
 
@@ -241,6 +241,8 @@ void AngleClass2Kokkos<DeviceType>::operator()(TagAngleClass2Compute<NEWTON_BOND
 
   // force & energy for bond-angle term
 
+  dr1 = r1 - d_ba_r1[type];
+  dr2 = r2 - d_ba_r2[type];
   const F_FLOAT aa1 = s * dr1 * d_ba_k1[type];
   const F_FLOAT aa2 = s * dr2 * d_ba_k2[type];
 
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
new file mode 100644
index 0000000000..3f83c24fb6
--- /dev/null
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.cpp
@@ -0,0 +1,209 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_ave_sphere_atom_kokkos.h"
+
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory_kokkos.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include "pair.h"
+#include "update.h"
+#include "math_const.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeAveSphereAtomKokkos<DeviceType>::ComputeAveSphereAtomKokkos(LAMMPS *lmp, int narg, char **arg) :
+  ComputeAveSphereAtom(lmp, narg, arg)
+{
+  kokkosable = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = EMPTY_MASK;
+  datamask_modify = EMPTY_MASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+ComputeAveSphereAtomKokkos<DeviceType>::~ComputeAveSphereAtomKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_result,result);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeAveSphereAtomKokkos<DeviceType>::init()
+{
+  ComputeAveSphereAtom::init();
+
+  // need an occasional full neighbor list
+
+  // irequest = neigh request made by parent class
+
+  int irequest = neighbor->nrequest - 1;
+
+  neighbor->requests[irequest]->
+    kokkos_host = std::is_same<DeviceType,LMPHostType>::value &&
+    !std::is_same<DeviceType,LMPDeviceType>::value;
+  neighbor->requests[irequest]->
+    kokkos_device = std::is_same<DeviceType,LMPDeviceType>::value;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void ComputeAveSphereAtomKokkos<DeviceType>::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow result array if necessary
+
+  if (atom->nmax > nmax) {
+    memoryKK->destroy_kokkos(k_result,result);
+    nmax = atom->nmax;
+    memoryKK->create_kokkos(k_result,result,nmax,2,"ave/sphere/atom:result");
+    d_result = k_result.view<DeviceType>();
+    array_atom = result;
+  }
+
+  // need velocities of ghost atoms
+
+  atomKK->sync(Host,V_MASK);
+  comm->forward_comm_compute(this);
+  atomKK->modified(Host,V_MASK);
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+  int inum = list->inum;
+
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+  d_ilist = k_list->d_ilist;
+
+  // compute properties for each atom in group
+  // use full neighbor list to count atoms less than cutoff
+
+  atomKK->sync(execution_space,X_MASK|V_MASK|TYPE_MASK|MASK_MASK);
+  x = atomKK->k_x.view<DeviceType>();
+  v = atomKK->k_v.view<DeviceType>();
+  mask = atomKK->k_mask.view<DeviceType>();
+
+  Kokkos::deep_copy(d_result,0.0);
+
+  copymode = 1;
+  typename Kokkos::RangePolicy<DeviceType, TagComputeAveSphereAtom> policy(0,inum);
+  Kokkos::parallel_for("ComputeAveSphereAtom",policy,*this);
+  copymode = 0;
+
+  k_result.modify<DeviceType>();
+  k_result.sync_host();
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void ComputeAveSphereAtomKokkos<DeviceType>::operator()(TagComputeAveSphereAtom, const int &ii) const
+{
+  const int i = d_ilist[ii];
+  if (mask[i] & groupbit) {
+    const X_FLOAT xtmp = x(i,0);
+    const X_FLOAT ytmp = x(i,1);
+    const X_FLOAT ztmp = x(i,2);
+    const int jnum = d_numneigh[i];
+
+    // i atom contribution
+
+    int count = 1;
+    double vsum[3];
+    vsum[0] = v(i,0);
+    vsum[1] = v(i,1);
+    vsum[2] = v(i,2);
+
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = d_neighbors(i,jj);
+      j &= NEIGHMASK;
+
+      const F_FLOAT delx = x(j,0) - xtmp;
+      const F_FLOAT dely = x(j,1) - ytmp;
+      const F_FLOAT delz = x(j,2) - ztmp;
+      const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq < cutsq) {
+        count++;
+        vsum[0] += v(j,0);
+        vsum[1] += v(j,1);
+        vsum[2] += v(j,2);
+      }
+    }
+
+    double vavg[3];
+    vavg[0] = vsum[0]/count;
+    vavg[1] = vsum[1]/count;
+    vavg[2] = vsum[2]/count;
+
+    // i atom contribution
+
+    count = 1;
+    double vnet[3];
+    vnet[0] = v(i,0) - vavg[0];
+    vnet[1] = v(i,1) - vavg[1];
+    vnet[2] = v(i,2) - vavg[2];
+    double ke_sum = vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = d_neighbors(i,jj);
+      j &= NEIGHMASK;
+
+      const F_FLOAT delx = x(j,0) - xtmp;
+      const F_FLOAT dely = x(j,1) - ytmp;
+      const F_FLOAT delz = x(j,2) - ztmp;
+      const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq < cutsq) {
+        count++;
+        vnet[0] = v(j,0) - vavg[0];
+        vnet[1] = v(j,1) - vavg[1];
+        vnet[2] = v(j,2) - vavg[2];
+        ke_sum += vnet[0]*vnet[0] + vnet[1]*vnet[1] + vnet[2]*vnet[2];
+      }
+    }
+    double density = count/sphere_vol;
+    double temp = ke_sum/3.0/count;
+    d_result(i,0) = density;
+    d_result(i,1) = temp;
+  }
+}
+
+namespace LAMMPS_NS {
+template class ComputeAveSphereAtomKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class ComputeAveSphereAtomKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
new file mode 100644
index 0000000000..42607e5239
--- /dev/null
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
@@ -0,0 +1,66 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(ave/sphere/atom/kk,ComputeAveSphereAtomKokkos<LMPDeviceType>)
+ComputeStyle(ave/sphere/atom/kk/device,ComputeAveSphereAtomKokkos<LMPDeviceType>)
+ComputeStyle(ave/sphere/atom/kk/host,ComputeAveSphereAtomKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_COMPUTE_AVE_SPHERE_ATOM_KOKKOS_H
+#define LMP_COMPUTE_AVE_SPHERE_ATOM_KOKKOS_H
+
+#include "compute_ave_sphere_atom.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagComputeAveSphereAtom{};
+
+template<class DeviceType>
+class ComputeAveSphereAtomKokkos : public ComputeAveSphereAtom {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  ComputeAveSphereAtomKokkos(class LAMMPS *, int, char **);
+  virtual ~ComputeAveSphereAtomKokkos();
+  void init();
+  void compute_peratom();
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagComputeAveSphereAtom, const int&) const;
+
+ private:
+  typename AT::t_x_array_randomread x;
+  typename AT::t_v_array_randomread v;
+  typename ArrayTypes<DeviceType>::t_int_1d mask;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d_randomread d_ilist;
+  typename AT::t_int_1d_randomread d_numneigh;
+
+  DAT::tdual_float_2d k_result;
+  typename AT::t_float_2d d_result;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/MOFFF/angle_class2_p6.cpp b/src/MOFFF/angle_class2_p6.cpp
index 0fccf6c4cb..e72f9f34fc 100644
--- a/src/MOFFF/angle_class2_p6.cpp
+++ b/src/MOFFF/angle_class2_p6.cpp
@@ -174,6 +174,8 @@ void AngleClass2P6::compute(int eflag, int vflag)
 
     // force & energy for bond-angle term
 
+    dr1 = r1 - ba_r1[type];
+    dr2 = r2 - ba_r2[type];
     aa1 = s * dr1 * ba_k1[type];
     aa2 = s * dr2 * ba_k2[type];
 
@@ -479,6 +481,9 @@ double AngleClass2P6::single(int type, int i1, int i2, int i3)
   double dr2 = r2 - bb_r2[type];
   energy += bb_k[type]*dr1*dr2;
 
+  dr1 = r1 - ba_r1[type];
+  dr2 = r2 - ba_r2[type];
   energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
   return energy;
 }
diff --git a/src/OPENMP/angle_class2_omp.cpp b/src/OPENMP/angle_class2_omp.cpp
index 02ad63cd56..54aa062d44 100644
--- a/src/OPENMP/angle_class2_omp.cpp
+++ b/src/OPENMP/angle_class2_omp.cpp
@@ -175,6 +175,8 @@ void AngleClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
 
     // force & energy for bond-angle term
 
+    dr1 = r1 - ba_r1[type];
+    dr2 = r2 - ba_r2[type];
     aa1 = s * dr1 * ba_k1[type];
     aa2 = s * dr2 * ba_k2[type];
 
diff --git a/src/dump.cpp b/src/dump.cpp
index 4c02aa3070..2917099ff9 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -228,7 +228,7 @@ void Dump::init()
   if (sort_flag) {
     if (multiproc > 1)
       error->all(FLERR,
-                 "Cannot dump sort when multiple dump files are written");
+                 "Cannot dump sort when 'nfile' or 'fileper' keywords are set to non-default values");
     if (sortcol == 0 && atom->tag_enable == 0)
       error->all(FLERR,"Cannot dump sort on atom IDs with no atom IDs defined");
     if (sortcol && sortcol > size_one)
@@ -237,8 +237,6 @@ void Dump::init()
       irregular = new Irregular(lmp);
 
     bigint size = group->count(igroup);
-    if (size > MAXSMALLINT) error->all(FLERR,"Too many atoms to dump sort");
-    int isize = static_cast<int> (size);
 
     // set reorderflag = 1 if can simply reorder local atoms rather than sort
     // criteria: sorting by ID, atom IDs are consecutive from 1 to Natoms
@@ -268,7 +266,7 @@ void Dump::init()
       MPI_Allreduce(&min,&minall,1,MPI_LMP_TAGINT,MPI_MIN,world);
       MPI_Allreduce(&max,&maxall,1,MPI_LMP_TAGINT,MPI_MAX,world);
 
-      if (maxall-minall+1 == isize) {
+      if (maxall-minall+1 == size) {
         reorderflag = 1;
         double range = maxall-minall + EPSILON;
         idlo = static_cast<tagint> (range*me/nprocs + minall);
@@ -284,7 +282,7 @@ void Dump::init()
         else if (me+1 != hi) idhi++;
 
         nme_reorder = idhi-idlo;
-        ntotal_reorder = isize;
+        ntotal_reorder = size;
       }
     }
   }
@@ -369,16 +367,6 @@ void Dump::write()
   if (multiproc != nprocs) MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world);
   else nmax = nme;
 
-  // write timestep header
-  // for multiproc,
-  //   nheader = # of lines in this file via Allreduce on clustercomm
-
-  bigint nheader = ntotal;
-  if (multiproc)
-    MPI_Allreduce(&bnme,&nheader,1,MPI_LMP_BIGINT,MPI_SUM,clustercomm);
-
-  if (filewriter && write_header_flag) write_header(nheader);
-
   // insure buf is sized for packing and communicating
   // use nmax to insure filewriter proc can receive info from others
   // limit nmax*size_one to int since used as arg in MPI calls
@@ -431,6 +419,19 @@ void Dump::write()
   else pack(nullptr);
   if (sort_flag) sort();
 
+  // write timestep header
+  // for multiproc,
+  //   nheader = # of lines in this file via Allreduce on clustercomm
+  //   must come after sort, which can change nme
+
+  bigint nheader = ntotal;
+  if (multiproc) {
+    bnme = nme;
+    MPI_Allreduce(&bnme,&nheader,1,MPI_LMP_BIGINT,MPI_SUM,clustercomm);
+  }
+
+  if (filewriter && write_header_flag) write_header(nheader);
+
   // if buffering, convert doubles into strings
   // insure sbuf is sized for communicating
   // cannot buffer if output is to binary file
diff --git a/src/dump.h b/src/dump.h
index 730d4c9ca9..468b007096 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -116,7 +116,7 @@ class Dump : protected Pointers {
 
   bigint ntotal;         // total # of per-atom lines in snapshot
   int reorderflag;       // 1 if OK to reorder instead of sort
-  int ntotal_reorder;    // # of atoms that must be in snapshot
+  bigint ntotal_reorder;    // # of atoms that must be in snapshot
   int nme_reorder;       // # of atoms I must own in snapshot
   tagint idlo;           // lowest ID I own when reordering
 
@@ -173,10 +173,9 @@ E: Dump file MPI-IO output not allowed with % in filename
 This is because a % signifies one file per processor and MPI-IO
 creates one large file for all processors.
 
-E: Cannot dump sort when multiple dump files are written
+E: Cannot dump sort when 'nfile' or 'fileper' keywords are set to non-default values
 
-In this mode, each processor dumps its atoms to a file, so
-no sorting is allowed.
+Can only dump sort when the number of dump file pieces using % in filename equals the number of processors
 
 E: Cannot dump sort on atom IDs with no atom IDs defined
 
@@ -186,10 +185,6 @@ E: Dump sort column is invalid
 
 Self-explanatory.
 
-E: Too many atoms to dump sort
-
-Cannot sort when running with more than 2^31 atoms.
-
 E: Dump could not find refresh compute ID
 
 UNDOCUMENTED
diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml
index c8896efba1..0b50cce4f6 100644
--- a/unittest/force-styles/tests/angle-class2.yaml
+++ b/unittest/force-styles/tests/angle-class2.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 10 Feb 2021
-date_generated: Fri Feb 26 23:09:23 2021
+lammps_version: 14 Dec 2021
+date_generated: Tue Dec 21 11:26:44 2021
 epsilon: 1e-12
+skip_tests:
 prerequisites: ! |
   atom full
   angle class2
@@ -21,73 +22,73 @@ angle_coeff: ! |
   1  ba  20.0  0.0 1.5 1.5
   3  ba  10.0 10.0 1.5 1.5
   4  ba   0.0 20.0 1.5 1.5
-equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
+equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
 extract: ! ""
 natoms: 29
-init_energy: 45.6315872862689
+init_energy: 46.440896837749044
 init_stress: ! |2-
-   1.0380900034455654e+02 -8.5596888576343744e+01  1.0543371457027396e+01  9.3533772092305199e+01 -3.0453078736699425e+01  1.6197471265279837e+00
+   1.1893382158997322e+02 -8.8291447119046992e+01 -1.8868912456859972e+00  1.1299617626314146e+02 -8.5358891009896780e+00  7.6967639957246794e+00
 init_forces: ! |2
-    1  4.7202113476907201e+01  9.2452097148049379e+00 -2.1894202744712533e+01
-    2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01
-    3 -1.0818552868961547e+01  4.2757153900854306e+01  4.0134050204129267e+01
-    4 -1.6107291199158311e+01 -2.0450831607561582e+01  1.2394641799374179e+01
-    5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01
-    6  5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01
-    7 -1.8054439727078506e+01  1.6983062508083172e+01  1.5587306726806713e+00
-    8 -1.0525801597483865e+01 -1.5574411954009244e+01  8.4303126221362277e+01
-    9 -1.4606126670427546e+01  1.7088847325775880e+01  3.5265027966992148e+00
-   10 -9.2168170333014618e+00  2.5310906045489432e+01 -6.6219876033939016e+01
+    1  4.9843771864003834e+01  3.0925122596911816e+00 -3.5312722193312226e+01
+    2 -7.6547115157834666e-01 -6.1978334793953476e+00 -4.9838162348189323e+00
+    3 -2.0132137208074248e+01  6.1565994561526715e+01  5.8548546756498347e+01
+    4 -1.1800898073962109e+01 -2.7342191490108263e+01  3.6024091179236257e+00
+    5 -3.5756372747916700e+01 -5.0661360858658405e+01 -1.9085859271498553e+01
+    6  5.0734800121225135e+01 -1.5633459340466136e+01 -3.6451541950394720e+01
+    7 -1.8030285239813821e+01  1.7009172193091111e+01  1.5544411167675971e+00
+    8 -1.5632958318497042e+01 -2.1571227015465091e+01  7.4636601692831320e+01
+    9 -1.4606126670427546e+01  1.7088847325775880e+01  3.5265027966992157e+00
+   10  4.9412614063426892e+00  3.2891848318072718e+01 -5.8999099084298045e+01
    11 -2.0537012066379056e+01 -7.0930129287428976e+00  7.5068656204459945e+00
-   12 -2.8436344574011141e-01 -6.5767250423083183e+00 -7.8126221608778286e+00
-   13  3.1055904718024561e+00  8.1431271170459514e+00 -1.2597779054058647e+00
-   14  1.6321646299623836e+01 -6.4737292023940052e+00 -6.0969666237587319e+00
-   15  1.2014703003264437e+01 -4.7819952969181587e+00  1.5497667618539472e+01
-   16  9.3845211462413065e+00  9.2380044230210405e+00  6.9332654848904189e+00
-   17 -8.1437876633224571e-01  1.0335590285580882e+00 -2.1333543461785509e-01
-   18  4.7908728028679270e-01  1.6800089801308631e+00 -5.5268875505867383e+00
-   19 -2.0533806941129176e+00 -2.3525964439530416e+00  2.1320670955883561e+00
-   20  1.5742934138261249e+00  6.7258746382217860e-01  3.3948204549983823e+00
-   21  3.9487378529081880e+00  4.3175316427012014e+00 -1.1481919601133793e+01
-   22 -6.5477089696018744e+00 -4.1918690971369452e+00  3.4304260006102911e+00
-   23  2.5989711166936864e+00 -1.2566254556425660e-01  8.0514936005235018e+00
-   24 -8.4094048868779181e-01  4.6838060982897600e+00 -2.5056979703433946e+00
-   25 -1.3589399152326838e+00 -3.2194810517526529e+00  2.1726606908305435e-01
-   26  2.1998804039204756e+00 -1.4643250465371074e+00  2.2884319012603402e+00
-   27 -1.3120258950869723e-01  2.3248353742613195e+00 -7.0687277526256109e-01
-   28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
-   29  9.2918408379842066e-01 -9.6249757381493684e-01  7.8214746705423799e-01
-run_energy: 45.4459195202412
+   12  1.3804183606931298e+01  6.4447653590032914e+00 -2.7232856026007504e+01
+   13  3.5360349619705711e-01  9.1396982628926138e-01  4.4753951517849107e+00
+   14  9.6171168365401805e+00 -1.2052302426663841e+01 -3.9493877514992031e+00
+   15  6.4860723734536965e+00 -7.3468753785680629e+00  2.2291265160011950e+01
+   16 -2.1230106290243054e+00  1.3874285421512146e+01  6.8398804299585079e+00
+   17  3.6034624009792791e+00 -4.9831323468942506e+00  3.0333746689077179e+00
+   18  8.4504245756073892e-01  5.5042293626682808e+00 -2.1046811461460457e+01
+   19 -6.5342341140829419e+00 -7.9348302620004993e+00  8.7785874834232587e+00
+   20  5.6891916565222029e+00  2.4306008993322186e+00  1.2268223978037199e+01
+   21  7.8687847056106097e+00  9.2247825951126554e+00 -2.6147407661059020e+01
+   22 -1.3528173582118603e+01 -8.9511461518324538e+00  8.6148798736605858e+00
+   23  5.6593888765079932e+00 -2.7363644328020120e-01  1.7532527787398436e+01
+   24 -4.3228091413199312e+00  1.8218035887352222e+01 -1.0563459250035294e+01
+   25 -4.1518972409293955e+00 -1.2576945219214169e+01  1.7476216234117312e+00
+   26  8.4747063822493267e+00 -5.6410906681380535e+00  8.8158376266235621e+00
+   27 -1.9941459534406549e+00  1.7618141002760062e+01 -5.9162802776486032e+00
+   28 -4.8714180504657234e+00 -1.0506429973856317e+01  1.3714179563487131e-01
+   29  6.8655640039063783e+00 -7.1117110289037466e+00  5.7791384820137317e+00
+run_energy: 46.04254213414856
 run_stress: ! |2-
-   1.0224296939567702e+02 -8.5149951148281033e+01  1.1077450496851872e+01  9.2245165502849829e+01 -3.1084418227269154e+01  5.2366663320491313e-01
+   1.1725321346181148e+02 -8.7851127936553254e+01 -1.2820805825603960e+00  1.1164348489319656e+02 -9.3238396977559397e+00  6.5868867241338807e+00
 run_forces: ! |2
-    1  4.6696948163060675e+01  9.5469544165543052e+00 -2.1330948302985508e+01
-    2 -1.7341210851964273e+00 -1.4128897827282087e+01 -1.1408863992275160e+01
-    3 -1.0105551089272240e+01  4.2277702428791336e+01  3.9657670069675063e+01
-    4 -1.6122111935066883e+01 -2.0098532812588481e+01  1.2653235408843411e+01
-    5 -4.2111565648427224e+01 -4.1283493356078523e+01 -1.7589964848850386e+01
-    6  5.6633343610296642e+01 -1.3630420678353568e+01 -3.9740642386699271e+01
-    7 -1.8067962126721181e+01  1.7005582120491120e+01  1.5568169485445109e+00
-    8 -1.0459403976386902e+01 -1.5611162457913967e+01  8.4226500676174069e+01
-    9 -1.4631300686651667e+01  1.7116506905325277e+01  3.5366459989463483e+00
-   10 -9.1067423535925318e+00  2.5083637022662394e+01 -6.6120603070314331e+01
-   11 -2.0531188000382802e+01 -7.0572039110412836e+00  7.4976926119744087e+00
-   12 -4.5804053460484440e-01 -6.7408368318088137e+00 -7.3612432437675679e+00
-   13  3.0256565331949181e+00  7.9773964875310250e+00 -1.1599249084139895e+00
-   14  1.6325797226942768e+01 -6.0364594808671850e+00 -6.0596304628457736e+00
-   15  1.2032950547216590e+01 -4.6547008559207024e+00  1.4984306358892226e+01
-   16  9.4390365741788855e+00  9.1831264349550388e+00  6.8856125869099509e+00
-   17 -8.2574521858778427e-01  1.0508023955441044e+00 -2.2665944380799952e-01
-   18  4.1662989783566795e-01  1.4355996853101134e+00 -4.6916036738076876e+00
-   19 -1.7454972366844239e+00 -2.0016596312326365e+00  1.8125096846165301e+00
-   20  1.3288673388487560e+00  5.6605994592252307e-01  2.8790939891911576e+00
-   21  3.7257661846966093e+00  4.0481711597815977e+00 -1.0827752619904448e+01
-   22 -6.1593135050903065e+00 -3.9305106214838132e+00  3.2463364124342222e+00
-   23  2.4335473203936973e+00 -1.1766053829778456e-01  7.5814162074702249e+00
-   24 -7.6007405188534261e-01  4.2086623877720974e+00 -2.2508903613389659e+00
-   25 -1.2107922910240914e+00 -2.8924997143595577e+00  1.9797185345341334e-01
-   26  1.9708663429094340e+00 -1.3161626734125400e+00  2.0529185078855527e+00
-   27 -1.2690270648686752e-01  2.1785298399231308e+00 -6.5914069723159696e-01
-   28 -7.4337188418354749e-01 -1.2769741286441925e+00 -7.1075298614674390e-02
-   29  8.7027459067041502e-01 -9.0155571127893830e-01  7.3021599584627139e-01
+    1  4.9310488854556048e+01  3.4204699131043999e+00 -3.4719646460390109e+01
+    2 -8.0299294685685085e-01 -6.5454065929116556e+00 -5.2863994125400326e+00
+    3 -1.9344188743451483e+01  6.1008236345827427e+01  5.7990450617574737e+01
+    4 -1.1820915021801847e+01 -2.6960419197209372e+01  3.9252515610422387e+00
+    5 -3.5905034771726200e+01 -5.0435101635947014e+01 -1.9146824911182328e+01
+    6  5.0729278972279332e+01 -1.5703691297521928e+01 -3.6490325001299325e+01
+    7 -1.8043757960499846e+01  1.7038616039733434e+01  1.5516900804512148e+00
+    8 -1.5552591757457865e+01 -2.1589081417070179e+01  7.4580844287823936e+01
+    9 -1.4632487393832747e+01  1.7116771489893083e+01  3.5369114786793467e+00
+   10  5.0177324966376649e+00  3.2655409113932286e+01 -5.8914010758009439e+01
+   11 -2.0526018243356614e+01 -7.0603095274350611e+00  7.4991583014498691e+00
+   12  1.3523522841409502e+01  6.2514718031216852e+00 -2.6685798485651077e+01
+   13  3.0043046271322960e-01  7.8431109074530148e-01  4.5328635576848786e+00
+   14  9.6740453376714228e+00 -1.1603919453433887e+01 -3.9205080570168040e+00
+   15  6.5345442098934683e+00 -7.2391735244141353e+00  2.1740136588792641e+01
+   16 -2.0494434617404407e+00  1.3825958913895089e+01  6.7881976680816249e+00
+   17  3.5873871255632257e+00 -4.9641420643094554e+00  3.0180089445086313e+00
+   18  7.9531230378610207e-01  5.2629626454507630e+00 -2.0172279025467247e+01
+   19 -6.1997999385006839e+00 -7.5645533008417640e+00  8.4605118212170112e+00
+   20  5.4044876347145818e+00  2.3015906553910015e+00  1.1711767204250236e+01
+   21  7.6462499201271452e+00  8.9238366526271982e+00 -2.5489460284469285e+01
+   22 -1.3116044133706563e+01 -8.6583255717724796e+00  8.4434021193141291e+00
+   23  5.4697942135794175e+00 -2.6551108085471875e-01  1.7046058165155156e+01
+   24 -4.2497082139356905e+00  1.7742951256065766e+01 -1.0303002556901220e+01
+   25 -3.9777181755411437e+00 -1.2246864111150519e+01  1.7323644652289971e+00
+   26  8.2274263894768342e+00 -5.4960871449152453e+00  8.5706380916722225e+00
+   27 -2.0048516565658536e+00  1.7446299537442144e+01 -5.8315780788096188e+00
+   28 -4.7894277572886974e+00 -1.0406054769833135e+01  1.3027326655161572e-01
+   29  6.7942794138545510e+00 -7.0402447676090096e+00  5.7013048122580035e+00
 ...
diff --git a/unittest/force-styles/tests/angle-class2_p6.yaml b/unittest/force-styles/tests/angle-class2_p6.yaml
index 68676960f7..367dc2f450 100644
--- a/unittest/force-styles/tests/angle-class2_p6.yaml
+++ b/unittest/force-styles/tests/angle-class2_p6.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 10 Feb 2021
-date_generated: Fri Feb 26 23:09:23 2021
+lammps_version: 14 Dec 2021
+date_generated: Tue Dec 21 11:26:44 2021
 epsilon: 5e-13
+skip_tests:
 prerequisites: ! |
   atom full
   angle class2/p6
@@ -21,73 +22,73 @@ angle_coeff: ! |
   1  ba  20.0  0.0 1.5 1.5
   3  ba  10.0 10.0 1.5 1.5
   4  ba   0.0 20.0 1.5 1.5
-equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
+equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
 extract: ! ""
 natoms: 29
-init_energy: 45.6314933281677
+init_energy: 46.440802879647805
 init_stress: ! |2-
-   1.0380655176146676e+02 -8.5598294304263064e+01  1.0547225768036466e+01  9.3533997442530364e+01 -3.0452940351933286e+01  1.6213985364060581e+00
+   1.1893137300688346e+02 -8.8292852846966269e+01 -1.8830369346769591e+00  1.1299640161336661e+02 -8.5357507162235464e+00  7.6984154056027378e+00
 init_forces: ! |2
-    1  4.7202230480286389e+01  9.2446782757168187e+00 -2.1892853730746999e+01
-    2 -1.7062799943363052e+00 -1.3815333539761312e+01 -1.1109218053986531e+01
-    3 -1.0819442137600213e+01  4.2755643579721394e+01  4.0131978148937094e+01
-    4 -1.6107331786015202e+01 -2.0450833016170897e+01  1.2394698445624217e+01
-    5 -4.1996775288710346e+01 -4.1451276926607676e+01 -1.7536151963373857e+01
-    6  5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01
-    7 -1.8054191673295325e+01  1.6982840171711775e+01  1.5587849314106879e+00
-    8 -1.0524752828621686e+01 -1.5572494690475857e+01  8.4307006012653105e+01
-    9 -1.4606116746275049e+01  1.7088845087132931e+01  3.5265010989798085e+00
-   10 -9.2183983294618113e+00  2.5308833813269253e+01 -6.6220570658369525e+01
-   11 -2.0536178089795950e+01 -7.0922505905966178e+00  7.5061958159305595e+00
-   12 -2.8507497680544613e-01 -6.5761946491161254e+00 -7.8131884119322397e+00
-   13  3.1055913097859387e+00  8.1431291943766304e+00 -1.2597770427903630e+00
-   14  1.6321556949530429e+01 -6.4737931388148002e+00 -6.0969371866598330e+00
-   15  1.2014697273266693e+01 -4.7819939276460772e+00  1.5497663357748195e+01
-   16  9.3845137052789855e+00  9.2380146356987876e+00  6.9332800900251534e+00
-   17 -8.1437877303591466e-01  1.0335590376878656e+00 -2.1333543954444023e-01
-   18  4.7908727278798890e-01  1.6800089017685975e+00 -5.5268872325673071e+00
-   19 -2.0533806022955563e+00 -2.3525963295672470e+00  2.1320669593942201e+00
-   20  1.5742933295075674e+00  6.7258742779864933e-01  3.3948202731730870e+00
-   21  3.9487365123920992e+00  4.3175299645965515e+00 -1.1481914586060395e+01
-   22 -6.5477065825321601e+00 -4.1918674696340856e+00  3.4304242277121375e+00
-   23  2.5989700701400609e+00 -1.2566249496246562e-01  8.0514903583482571e+00
-   24 -8.4094044796366130e-01  4.6838059399926504e+00 -2.5056978760993669e+00
-   25 -1.3589398825660985e+00 -3.2194809423072277e+00  2.1726605118393005e-01
-   26  2.1998803305297598e+00 -1.4643249976854225e+00  2.2884318249154370e+00
-   27 -1.3120258888530634e-01  2.3248353691437700e+00 -7.0687277351935407e-01
-   28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02
-   29  9.2918408181194923e-01 -9.6249757175724537e-01  7.8214746538211122e-01
-run_energy: 45.4458285940593
+    1  4.9843888867383036e+01  3.0919808206030721e+00 -3.5311373179346681e+01
+    2 -7.6547138150424543e-01 -6.1978353410493483e+00 -4.9838177318164663e+00
+    3 -2.0133026476712903e+01  6.1564484240393824e+01  5.8546474701306153e+01
+    4 -1.1800938660819003e+01 -2.7342192898717585e+01  3.6024657641736728e+00
+    5 -3.5755844374603512e+01 -5.0659575042462862e+01 -1.9085218337836995e+01
+    6  5.0735338623572588e+01 -1.5634063045804186e+01 -3.6453557303514501e+01
+    7 -1.8030037186030640e+01  1.7008949856719713e+01  1.5544953754976136e+00
+    8 -1.5631909549634866e+01 -2.1569309751931716e+01  7.4640481484122148e+01
+    9 -1.4606116746275049e+01  1.7088845087132935e+01  3.5265010989798080e+00
+   10  4.9396801101823433e+00  3.2889776085852560e+01 -5.8999793708728561e+01
+   11 -2.0536178089795950e+01 -7.0922505905966178e+00  7.5061958159305604e+00
+   12  1.3803472075865960e+01  6.4452957521954772e+00 -2.7233422277061912e+01
+   13  3.5360433418053783e-01  9.1397190361994329e-01  4.4753960144004115e+00
+   14  9.6170274864467693e+00 -1.2052366363084635e+01 -3.9493583144003042e+00
+   15  6.4860666434559526e+00 -7.3468740092959814e+00  2.2291260899220667e+01
+   16 -2.1230180699866263e+00  1.3874295634189895e+01  6.8398950350932433e+00
+   17  3.6034623942756108e+00 -4.9831323377644736e+00  3.0333746639811334e+00
+   18  8.4504245006193557e-01  5.5042292843060157e+00 -2.1046811143441026e+01
+   19 -6.5342340222655810e+00 -7.9348301476147052e+00  8.7785873472291236e+00
+   20  5.6891915722036455e+00  2.4306008633086891e+00  1.2268223796211903e+01
+   21  7.8687833650945196e+00  9.2247809170080028e+00 -2.6147402645985622e+01
+   22 -1.3528171195048888e+01 -8.9511445243295924e+00  8.6148781007624322e+00
+   23  5.6593878299543681e+00 -2.7363639267841045e-01  1.7532524545223190e+01
+   24 -4.3228091005958014e+00  1.8218035729055110e+01 -1.0563459155791266e+01
+   25 -4.1518972082628096e+00 -1.2576945109768744e+01  1.7476216055126070e+00
+   26  8.4747063088586110e+00 -5.6410906192863681e+00  8.8158375502786583e+00
+   27 -1.9941459528172638e+00  1.7618140997642513e+01 -5.9162802759053958e+00
+   28 -4.8714180491026431e+00 -1.0506429970796459e+01  1.3714179556379100e-01
+   29  6.8655640019199069e+00 -7.1117110268460557e+00  5.7791384803416053e+00
+run_energy: 46.04245232805462
 run_stress: ! |2-
-   1.0224054425179162e+02 -8.5151354715203126e+01  1.1081280882090672e+01  9.2245389115064398e+01 -3.1084294543117402e+01  5.2530572051471558e-01
+   1.1725078883087194e+02 -8.7852531332776422e+01 -1.2782508811995987e+00  1.1164371026778049e+02 -9.3237176305934248e+00  6.5885234111489295e+00
 run_forces: ! |2
-    1  4.6697063144899758e+01  9.5464292184313084e+00 -2.1329615486413495e+01
-    2 -1.7341213469343071e+00 -1.4128899311205867e+01 -1.1408865229626386e+01
-    3 -1.0106423829890657e+01  4.2276216760085092e+01  3.9655618981253937e+01
-    4 -1.6122153804166530e+01 -2.0098535935851185e+01  1.2653292967815302e+01
-    5 -4.2111045474433908e+01 -4.1281732299841927e+01 -1.7589329659171515e+01
-    6  5.6633872451307042e+01 -1.3631017853516695e+01 -3.9742648484553712e+01
-    7 -1.8067710814224181e+01  1.7005356519278848e+01  1.5568722867815019e+00
-    8 -1.0458368774535296e+01 -1.5609267760781632e+01  8.4230369919214809e+01
-    9 -1.4631291097137083e+01  1.7116505329041448e+01  3.5366441447941890e+00
-   10 -9.1083165882262076e+00  2.5081593622661249e+01 -6.6121298210985884e+01
-   11 -2.0530357257878578e+01 -7.0564447871249403e+00  7.4970247183653580e+00
-   12 -4.5873997835014801e-01 -6.7403152848189372e+00 -7.3618095936615644e+00
-   13  3.0256572433426814e+00  7.9773984059331964e+00 -1.1599242567025270e+00
-   14  1.6325706512702343e+01 -6.0365250687180749e+00 -6.0596004500231722e+00
-   15  1.2032945183866531e+01 -4.6546995895395877e+00  1.4984301967909428e+01
-   16  9.4390297519529085e+00  9.1831355042234861e+00  6.8856259318712949e+00
-   17 -8.2574532229437936e-01  1.0508025317442151e+00 -2.2665954686757872e-01
-   18  4.1662989358421232e-01  1.4355996421935044e+00 -4.6916034993533247e+00
-   19 -1.7454971864999060e+00 -2.0016595685522596e+00  1.8125096096904596e+00
-   20  1.3288672929156937e+00  5.6605992635875502e-01  2.8790938896628648e+00
-   21  3.7257651397379274e+00  4.0481698601097618e+00 -1.0827748711362894e+01
-   22 -6.1593116505043302e+00 -3.9305093611054267e+00  3.2463350269770475e+00
-   23  2.4335465107664027e+00 -1.1766049900433539e-01  7.5814136843858462e+00
-   24 -7.6007402633523591e-01  4.2086622887143186e+00 -2.2508903023980524e+00
-   25 -1.2107922707762828e+00 -2.8924996458903025e+00  1.9797184221876996e-01
-   26  1.9708662971115187e+00 -1.3161626428240165e+00  2.0529184601792827e+00
-   27 -1.2690270602781828e-01  2.1785298361926788e+00 -6.5914069596767511e-01
-   28 -7.4337188319492098e-01 -1.2769741264135199e+00 -7.1075298663885261e-02
-   29  8.7027458922273926e-01 -9.0155570977915866e-01  7.3021599463156039e-01
+    1  4.9310604335655682e+01  3.4199456337672487e+00 -3.4718316191911107e+01
+    2 -8.0299317271452264e-01 -6.5454081333117653e+00 -5.2864006747626604e+00
+    3 -1.9345060126536442e+01  6.1006753750400470e+01  5.7988403049659411e+01
+    4 -1.1820957153105841e+01 -2.6960422682106536e+01  3.9253092142830135e+00
+    5 -3.5904516097808205e+01 -5.0433344031821314e+01 -1.9146190690682918e+01
+    6  5.0729808044888514e+01 -1.5704289267936588e+01 -3.6492333161602460e+01
+    7 -1.8043506480508537e+01  1.7038390298430201e+01  1.5517454554100727e+00
+    8 -1.5551557230614444e+01 -2.1587186230569777e+01  7.4584717878493251e+01
+    9 -1.4632477702925939e+01  1.7116769814092336e+01  3.5369096257061594e+00
+   10  5.0161578855418893e+00  3.2653366582115979e+01 -5.8914707964769292e+01
+   11 -2.0525187366514267e+01 -7.0595502886286221e+00  7.4984902661515953e+00
+   12  1.3522823846822945e+01  6.2519930281569955e+00 -2.6686365074578834e+01
+   13  3.0043118312382699e-01  7.8431307047186760e-01  4.5328641811452499e+00
+   14  9.6739544192178748e+00 -1.1603985265483198e+01 -3.9204779603734119e+00
+   15  6.5345389143893406e+00 -7.2391722622226151e+00  2.1740132205563690e+01
+   16 -2.0494503520587521e+00  1.3825967887607892e+01  6.7882109957643362e+00
+   17  3.5873870531468781e+00 -4.9641419029625879e+00  3.0180088465038910e+00
+   18  7.9531229968056927e-01  5.2629626038099762e+00 -2.0172278856982508e+01
+   19 -6.1997998900621667e+00 -7.5645532403308380e+00  8.4605117488474431e+00
+   20  5.4044875903815974e+00  2.3015906365208618e+00  1.1711767108135064e+01
+   21  7.6462488915955822e+00  8.9238353733854954e+00 -2.5489456437353834e+01
+   22 -1.3116042308945529e+01 -8.6583243315139509e+00  8.4434007553408890e+00
+   23  5.4697934173499467e+00 -2.6551104187154384e-01  1.7046055682012945e+01
+   24 -4.2497081893768893e+00  1.7742951160854016e+01 -1.0303002500248269e+01
+   25 -3.9777181560986339e+00 -1.2246864045350220e+01  1.7323644544198329e+00
+   26  8.2274263454755232e+00 -5.4960871155037951e+00  8.5706380458284350e+00
+   27 -2.0048516561480048e+00  1.7446299534047586e+01 -5.8315780776594286e+00
+   28 -4.7894277563898591e+00 -1.0406054767803472e+01  1.3027326650644638e-01
+   29  6.7942794125378638e+00 -7.0402447662441157e+00  5.7013048111529825e+00
 ...