diff --git a/doc/src/Run_windows.rst b/doc/src/Run_windows.rst
index 0c0a07f4c7..8c2eac2bc6 100644
--- a/doc/src/Run_windows.rst
+++ b/doc/src/Run_windows.rst
@@ -3,71 +3,70 @@ Running LAMMPS on Windows
 
 To run a serial (non-MPI) executable, follow these steps:
 
-* Get a command prompt by going to Start->Run... ,
-  then typing "cmd".
-* Move to the directory where you have your input script,
+* Install a LAMMPS installer package from https://packages.lammps.org/windows.html
+* Open the "Command Prompt" or "Terminal" app.
+* Change to the directory where you have your input script,
   (e.g. by typing: cd "Documents").
-* At the command prompt, type "lmp -in in.file", where
-  in.file is the name of your LAMMPS input script.
+* At the command prompt, type "lmp -in in.file.lmp", where
+  ``in.file.lmp`` is the name of your LAMMPS input script.
 
 Note that the serial executable includes support for multi-threading
-parallelization from the styles in the OPENMP packages.  To run with
-4 threads, you can type this:
+parallelization from the styles in the OPENMP and KOKKOS packages.
+To run with 4 threads, you can type this:
 
 .. code-block:: bash
 
-   lmp -in in.lj -pk omp 4 -sf omp
+   lmp -in in.lj.lmp -pk omp 4 -sf omp
+   lmp -in in.lj.lmp -k on t 4 -sf kk
+
+Alternately, you can also install a package with LAMMPS-GUI included and
+open the LAMMPS-GUI app (the package includes the command line version
+of LAMMPS as well) and open the input file in the GUI and run it from
+there.  For details on LAMMPS-GUI, see :doc:`Howto_lammps_gui`.
 
 ----------
 
-For the MPI executable, which allows you to run LAMMPS under Windows
-in parallel, follow these steps.
+For the MS-MPI executables, which allow you to run LAMMPS under Windows
+in parallel using MPI rather than multi-threading, follow these steps.
 
-Download and install a compatible MPI library binary package:
-
-* for 32-bit Windows: `mpich2-1.4.1p1-win-ia32.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi>`_
-* for 64-bit Windows: `mpich2-1.4.1p1-win-x86-64.msi <https://download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi>`_
-
-The LAMMPS Windows installer packages will automatically adjust your
-path for the default location of this MPI package. After the
-installation of the MPICH2 software, it needs to be integrated into
-the system.  For this you need to start a Command Prompt in
-*Administrator Mode* (right click on the icon and select it). Change
-into the MPICH2 installation directory, then into the subdirectory
-**bin** and execute **smpd.exe -install**\ . Exit the command window.
-
-* Get a new, regular command prompt by going to Start->Run... ,
-  then typing "cmd".
-* Move to the directory where you have your input file
-  (e.g. by typing: cd "Documents").
+Download and install the MS-MPI runtime package ``msmpisetup.exe`` from
+https://www.microsoft.com/en-us/download/details.aspx?id=105289 (Note
+that the ``msmpisdk.msi`` is **only** required for **compilation** of
+LAMMPS from source on Windows using Microsoft Visual Studio). After
+installation of MS-MPI perform a reboot.
 
 Then you can run the executable in serial like in the example above
 or in parallel using MPI with one of the following commands:
 
 .. code-block:: bash
 
-   mpiexec -localonly 4 lmp -in in.file
-   mpiexec -np 4 lmp -in in.file
+   mpiexec -localonly 4 lmp -in in.file.lmp
+   mpiexec -np 4 lmp -in in.file.lmp
 
-where in.file is the name of your LAMMPS input script. For the latter
-case, you may be prompted to enter the password that you set during
-installation of the MPI library software.
+where ``in.file.lmp`` is the name of your LAMMPS input script. For the
+latter case, you may be prompted to enter the password that you set
+during installation of the MPI library software.
 
 In this mode, output may not immediately show up on the screen, so if
 your input script takes a long time to execute, you may need to be
 patient before the output shows up.
 
-The parallel executable can also run on a single processor by typing
-something like this:
+Note that the parallel executable also includes OpenMP multi-threading
+through both the OPENMP and the KOKKOS package, which can be combined
+with MPI using something like:
 
 .. code-block:: bash
 
-   lmp -in in.lj
+   mpiexec -localonly 2 lmp -in in.lj.lmp -pk omp 2 -sf omp
+   mpiexec -localonly 2 lmp -in in.lj.lmp -kokkos on t 2 -sf kk
 
-Note that the parallel executable also includes OpenMP
-multi-threading, which can be combined with MPI using something like:
-
-.. code-block:: bash
-
-   mpiexec -localonly 2 lmp -in in.lj -pk omp 2 -sf omp
+-------------
 
+MPI parallelization will work for *all* functionality in LAMMPS and in
+many cases the MPI parallelization is more efficient than
+multi-threading since LAMMPS was designed from ground up for MPI
+parallelization using domain decomposition.  Multi-threading is only
+available for selected styles and implemented on top of the MPI
+parallelization.  Multi-threading is most useful for systems with large
+load imbalances when using domain decomposition and a smaller number
+of threads (<= 8).
diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index a44ce8e780..7eaf1081f3 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -322,29 +322,31 @@ all types from 1 to :math:`N`.  A leading asterisk means all types from
 If :doc:`bond_style hybrid <bond_hybrid>` is used, *bstyle* should be a
 sub-style name. The bond styles that currently work with fix adapt are:
 
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`class2 <bond_class2>`                       | r0                        | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`fene <bond_fene>`                           | k,r0                      | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`fene/expand <bond_fene_expand>`             | k,r0,epsilon,sigma,shift  | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`fene/nm <bond_fene>`                        | k,r0                      | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`gromos <bond_gromos>`                       | k,r0                      | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`harmonic <bond_harmonic>`                   | k,r0                      | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`harmonic/shift <bond_harmonic_shift>`       | k,r0,r1                   | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`harmonic/restrain <bond_harmonic_restrain>` | k                         | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`mm3 <bond_mm3>`                             | k,r0                      | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`morse <bond_morse>`                         | r0                        | type bonds |
-+---------------------------------------------------+---------------------------+------------+
-| :doc:`nonlinear <bond_nonlinear>`                 | epsilon,r0                | type bonds |
-+---------------------------------------------------+---------------------------+------------+
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`class2 <bond_class2>`                         | r0                        | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`fene <bond_fene>`                             | k,r0                      | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`fene/expand <bond_fene_expand>`               | k,r0,epsilon,sigma,shift  | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`fene/nm <bond_fene>`                          | k,r0                      | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`gromos <bond_gromos>`                         | k,r0                      | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`harmonic <bond_harmonic>`                     | k,r0                      | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`harmonic/restrain <bond_harmonic_restrain>`   | k                         | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`harmonic/shift <bond_harmonic_shift>`         | k,r0,r1                   | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`harmonic/shift/cut <bond_harmonic_shift_cut>` | k,r0,r1                   | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`mm3 <bond_mm3>`                               | k,r0                      | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`morse <bond_morse>`                           | r0                        | type bonds |
++-----------------------------------------------------+---------------------------+------------+
+| :doc:`nonlinear <bond_nonlinear>`                   | epsilon,r0                | type bonds |
++-----------------------------------------------------+---------------------------+------------+
 
 ----------
 
diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst
index e6037af586..beb36fbafd 100644
--- a/doc/src/fix_gcmc.rst
+++ b/doc/src/fix_gcmc.rst
@@ -50,8 +50,8 @@ Syntax
        *intra_energy* value = intramolecular energy (energy units)
        *tfac_insert* value = scale up/down temperature of inserted atoms (unitless)
        *overlap_cutoff* value = maximum pair distance for overlap rejection (distance units)
-       *max* value = Maximum number of molecules allowed in the system
-       *min* value = Minimum number of molecules allowed in the system
+       *max* value = Maximum number of atoms allowed in the fix group (and region)
+       *min* value = Minimum number of atoms allowed in the fix group (and region)
 
 Examples
 """"""""
@@ -380,10 +380,11 @@ an infinite positive energy to all new configurations that place any
 pair of atoms closer than the specified overlap cutoff distance.
 
 The *max* and *min* keywords allow for the restriction of the number of
-atoms in the simulation. They automatically reject all insertion or
-deletion moves that would take the system beyond the set boundaries.
-Should the system already be beyond the boundary, only moves that bring
-the system closer to the bounds may be accepted.
+atoms in the fix group (and region in case the *region* keyword is
+used).  They automatically reject all insertion or deletion moves that
+would take the system beyond the set boundaries.  Should the system
+already be beyond the boundary, only moves that bring the system closer
+to the bounds may be accepted.
 
 The *group* keyword adds all inserted atoms to the :doc:`group <group>`
 of the group-ID value. The *grouptype* keyword adds all inserted atoms
diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst
index 59d6cca78d..7f0e5bee42 100644
--- a/doc/src/read_dump.rst
+++ b/doc/src/read_dump.rst
@@ -115,10 +115,11 @@ to tell LAMMPS how many parallel files exist, via its specified
 
 The format of the dump file is selected through the *format* keyword.
 If specified, it must be the last keyword used, since all remaining
-arguments are passed on to the dump reader.  The *native* format is
-for native LAMMPS dump files, written with a :doc:`dump atom <dump>`
-or :doc:`dump custom <dump>` command.  The *xyz* format is for generic XYZ
-formatted dump files.  These formats take no additional values.
+arguments are passed on to the dump reader.  The *native* format is for
+native LAMMPS dump files, written with a :doc:`dump atom <dump>` or
+:doc:`dump custom <dump>` command.  The *xyz* format is for generic XYZ
+formatted dump files (see details below).  These formats take no
+additional values.
 
 The *molfile* format supports reading data through using the `VMD <vmd_>`_
 molfile plugin interface. This dump reader format is only available,
@@ -230,23 +231,39 @@ will then have a label corresponding to the fix-ID rather than "x" or
 "xs".  The *label* keyword can also be used to specify new column
 labels for fields *id* and *type*\ .
 
-For dump files in *xyz* format, only the *x*, *y*, and *z* fields are
-supported.  The dump file does not store atom IDs, so these are
-assigned consecutively to the atoms as they appear in the dump file,
-starting from 1.  Thus you should ensure that order of atoms is
-consistent from snapshot to snapshot in the XYZ dump file.  See
-the :doc:`dump_modify sort <dump_modify>` command if the XYZ dump file
-was written by LAMMPS.
+For dump files in *xyz* format, only the *type*, *x*, *y*, and *z*
+fields are supported.  There are many variants of the XYZ file format.
+LAMMPS will read the number of atoms from the first line of each frame,
+ignore the second (title) line, and then read one line for each atom in the format:
+
+.. parsed-literal::
+
+   <label> <x coordinate>  <y coordinate> <z coordinate>
+
+
+If the atom label is a numeric integer (like with XYZ files created by
+created with default settings by :doc:`dump style <dump>` *xyz*), that
+number will be used as the atom type.  If the atom label is a string,
+then a type map must be created using the :doc:`labelmap command
+<labelmap>`.  This map needs to associate each (numeric) atom type with
+a string label. The numeric atom type is stored internally.
+
+The xyz format dump file does not store atom IDs, so these are assigned
+consecutively to the atoms as they appear in the dump file, starting
+from 1.  Thus you should ensure that the order of atoms is consistent
+from snapshot to snapshot in the XYZ dump file.  See the
+:doc:`dump_modify sort <dump_modify>` command if the XYZ dump file was
+written by LAMMPS.
 
 For dump files in *molfile* format, the *x*, *y*, *z*, *vx*, *vy*, and
 *vz* fields can be specified.  However, not all molfile formats store
 velocities, or their respective plugins may not support reading of
-velocities.  The molfile dump files do not store atom IDs, so these
-are assigned consecutively to the atoms as they appear in the dump
-file, starting from 1.  Thus you should ensure that order of atoms are
-consistent from snapshot to snapshot in the molfile dump file.
-See the :doc:`dump_modify sort <dump_modify>` command if the dump file
-was written by LAMMPS.
+velocities.  The molfile dump files do not store atom IDs, so these are
+assigned consecutively to the atoms as they appear in the dump file,
+starting from 1.  Thus you should ensure that the order of atoms are
+consistent from snapshot to snapshot in the molfile dump file.  See the
+:doc:`dump_modify sort <dump_modify>` command if the dump file was
+written by LAMMPS.
 
 The *adios* format supports all fields that the *native* format supports
 except for the *q* charge field.
diff --git a/examples/ASPHERE/line/in.line b/examples/ASPHERE/line/in.line
index f4c672f19c..8d2678aded 100644
--- a/examples/ASPHERE/line/in.line
+++ b/examples/ASPHERE/line/in.line
@@ -13,11 +13,11 @@ neigh_modify    delay 0 every 1 check yes
 neigh_modify    exclude molecule/intra all
 
 pair_style      line/lj 2.5
-pair_coeff      * * 1.0 1.0 1.0 0.25 2.5
+pair_coeff      * * 0.25 0.25 1.0 0.25 2.5
 
 fix             2 all rigid molecule langevin 2.0 2.0 1.0 492983
 
-fix             3 all deform 1 x scale 0.3 y scale 0.3
+fix             3 all deform 5 x scale 0.8 y scale 0.8
 fix             4 all enforce2d
 
 compute         10 all property/atom end1x end1y end2x end2y
@@ -26,7 +26,7 @@ compute         10 all property/atom end1x end1y end2x end2y
 #dump           2 all custom 500 dump1.line id type &
 #               c_10[1] c_10[2] c_10[3] c_10[4]
 
-timestep        0.004
+timestep        0.001
 
 compute         1 all erotate/asphere
 compute         2 all ke
diff --git a/examples/ASPHERE/line/in.line.srd b/examples/ASPHERE/line/in.line.srd
index 6a99ce6bb1..c5eb4d2b73 100644
--- a/examples/ASPHERE/line/in.line.srd
+++ b/examples/ASPHERE/line/in.line.srd
@@ -21,10 +21,10 @@ set             group small mass 0.01
 # delete overlaps
 # must set 1-2 cutoff to non-zero value
 
-pair_style      lj/cut 1.5
+pair_style      lj/cut  1.5
 pair_coeff      1 1 1.0 1.0
 pair_coeff      2 2 0.0 1.0 0.0
-pair_coeff      1 2 0.0 1.0
+pair_coeff      1 2 1.0 1.0
 
 delete_atoms    overlap 1.5 small big
 
@@ -34,7 +34,7 @@ reset_timestep  0
 
 velocity        small create 1.44 87287 loop geom
 
-neighbor        0.3 multi
+neighbor        0.8 multi
 neigh_modify    delay 0 every 1 check yes
 neigh_modify    exclude molecule/intra big include big
 
@@ -44,21 +44,21 @@ neigh_modify    include big
 # no pairwise interactions with small particles
 
 pair_style      line/lj 2.5
-pair_coeff      1 1 1.0 1.0 1.0 1.0 2.5
-pair_coeff      2 2 0.0 0.0 0.0 1.0 0.0
-pair_coeff      1 2 1.0 0.0 0.0 1.0 0.0
+pair_coeff      1 1 1.0  1.0 1.0 1.0 2.5
+pair_coeff      2 2 0.0  0.0 0.0 1.0 0.0
+pair_coeff      1 2 1.0  0.2 1.0 0.2 2.5
 
 # use fix SRD to push small particles out from inside big ones
 # if comment out, big particles won't see SRD particles
 
-timestep        0.001
+timestep        0.0001
 
 fix             1 big rigid molecule
 fix             2 small srd 20 big 1.0 0.25 49894 &
                 search 0.2 cubic warn 0.0001 shift yes 49829 &
                 overlap yes collision noslip
 
-fix             3 all deform 1 x scale 0.35 y scale 0.35
+fix             3 all deform 1 x scale 1.25 y scale 1.25
 fix             4 all enforce2d
 
 # diagnostics
@@ -96,12 +96,12 @@ change_box      all triclinic
 
 fix             2 small srd 20 big 1.0 0.25 49894 &
                 search 0.2 cubic warn 0.0001 shift yes 49829 &
-                overlap yes collision noslip tstat yes
+                overlap yes collision noslip #tstat yes
 
 #dump           1 all custom 500 dump2.atom.srd id type x y z ix iy iz
 #dump           2 all custom 500 dump2.line.srd id type &
 #               c_10[1] c_10[2] c_10[3] c_10[4]
 
-fix             3 all deform 1 xy erate 0.05 units box remap v
+fix             3 all deform 1 xy erate 0.0002 units box remap v
 
-run             40000
+run             30000
diff --git a/examples/ASPHERE/line/log.1Feb14.line.g++.8 b/examples/ASPHERE/line/log.1Feb14.line.g++.8
deleted file mode 100644
index a3eb6f7791..0000000000
--- a/examples/ASPHERE/line/log.1Feb14.line.g++.8
+++ /dev/null
@@ -1,213 +0,0 @@
-LAMMPS (1 Feb 2014)
-# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
-
-units		lj
-atom_style	line
-dimension	2
-
-read_data	data.line
-  orthogonal box = (-22.5539 -22.5539 -0.5) to (22.5539 22.5539 0.5)
-  4 by 2 by 1 MPI processor grid
-  reading atoms ...
-  350 atoms
-  350 lines
-
-velocity	all create 1.44 320984 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-neigh_modify	exclude molecule all
-
-pair_style	line/lj 2.5
-pair_coeff	* * 1.0 0.25
-
-fix		2 all rigid molecule langevin 2.0 2.0 1.0 492983
-100 rigid bodies with 350 atoms
-
-fix		3 all deform 1 x scale 0.3 y scale 0.3
-fix		4 all enforce2d
-
-compute		10 all property/atom end1x end1y end2x end2y
-
-#dump		1 all custom 500 dump1.atom id type x y z ix iy iz
-#dump		2 all custom 500 dump1.line id type #		c_10[1] c_10[2] c_10[3] c_10[4]
-
-timestep	0.004
-
-compute		1 all erotate/asphere
-compute		2 all ke
-compute		3 all pe
-variable	toteng equal (c_1+c_2+c_3)/atoms
-
-thermo		1000
-thermo_style	custom step temp f_2 pe ke c_1 c_2 c_3 v_toteng
-
-run		10000
-Memory usage per processor = 2.6072 Mbytes
-Step Temp 2 PotEng KinEng 1 2 3 toteng 
-       0            0    1.2780105            0           -0  0.037823677   0.50989511            0   0.54771879 
-    1000            0    1.9896906  -0.13333756           -0   0.12630626   0.72641827  -0.13333756   0.71938697 
-    2000            0    2.0408541  -0.24906647           -0   0.13199238   0.74265938  -0.24906647   0.62558529 
-    3000            0    1.9921323  -0.39759798           -0   0.11671173   0.73705927  -0.39759798   0.45617302 
-    4000            0    2.1392159  -0.36475197           -0   0.11923802    0.7975688  -0.36475197   0.55205485 
-    5000            0     2.139715  -0.52582091           -0   0.15846417   0.75855653  -0.52582091   0.39119979 
-    6000            0    2.1313904  -0.65532027           -0   0.11090422   0.80254883  -0.65532027   0.25813278 
-    7000            0    1.9416614  -0.81322598           -0   0.11722471   0.71491587  -0.81322598  0.018914608 
-    8000            0    1.9388183   -1.0581149           -0   0.10142762   0.72949452   -1.0581149  -0.22719275 
-    9000            0    2.2830265    -1.583347           -0   0.14583927   0.83260066    -1.583347  -0.60490709 
-   10000            0    4.1416666   -2.6034045           -0   0.18839177    1.5866082   -2.6034045  -0.82840455 
-Loop time of 2.84713 on 8 procs for 10000 steps with 350 atoms
-
-Pair  time (%) = 1.26607 (44.4682)
-Neigh time (%) = 0.0163046 (0.572669)
-Comm  time (%) = 0.786148 (27.612)
-Outpt time (%) = 0.000368953 (0.0129588)
-Other time (%) = 0.778241 (27.3342)
-
-Nlocal:    43.75 ave 51 max 39 min
-Histogram: 1 2 0 2 0 1 1 0 0 1
-Nghost:    170.25 ave 180 max 160 min
-Histogram: 2 1 0 0 0 0 2 0 1 2
-Neighs:    963.125 ave 1209 max 767 min
-Histogram: 2 0 2 0 1 0 1 0 1 1
-
-Total # of neighbors = 7705
-Ave neighs/atom = 22.0143
-Neighbor list builds = 987
-Dangerous builds = 0
-
-#undump          1
-#undump          2
-unfix           3
-
-change_box      all triclinic
-  triclinic box = (-6.76616 -6.76616 -0.5) to (6.76616 6.76616 0.5) with tilt (0 0 0)
-
-#dump		1 all custom 500 dump2.atom id type x y z ix iy iz
-#dump		2 all custom 500 dump2.line id type #		c_10[1] c_10[2] c_10[3] c_10[4]
-
-fix		3 all deform 1 xy erate 0.01 units box
-
-run		100000
-Memory usage per processor = 2.75978 Mbytes
-Step Temp 2 PotEng KinEng 1 2 3 toteng 
-   10000            0    4.1416666   -2.6024092           -0   0.18839177    1.5866082   -2.6024092  -0.82740923 
-   11000            0    1.8408319   -3.1031477           -0   0.12073234   0.66819561   -3.1031477   -2.3142198 
-   12000            0    2.0793172   -3.0329681           -0  0.086927592   0.80420833   -3.0329681   -2.1418322 
-   13000            0    2.2022136     -2.99776           -0   0.14309291    0.8007129     -2.99776   -2.0539542 
-   14000            0    1.9510757    -3.094649           -0   0.09482969   0.74134559    -3.094649   -2.2584737 
-   15000            0    1.9874689   -3.1431753           -0    0.1083061    0.7434663   -3.1431753   -2.2914029 
-   16000            0    1.8484778   -2.9491537           -0  0.079102883   0.71310191   -2.9491537   -2.1569489 
-   17000            0    2.1978438   -2.9675694           -0   0.11677634   0.82515673   -2.9675694   -2.0256363 
-   18000            0    2.0293397   -2.9860257           -0    0.1287845    0.7409325   -2.9860257   -2.1163087 
-   19000            0    2.0077219    -3.005622           -0   0.12697603    0.7334762    -3.005622   -2.1451698 
-   20000            0    2.1806369   -3.0622132           -0   0.11066657   0.82389212   -3.0622132   -2.1276545 
-   21000            0    1.8156509   -3.1031481           -0   0.10227614   0.67585994   -3.1031481    -2.325012 
-   22000            0    2.1028516   -3.0861182           -0  0.098877162   0.80234493   -3.0861182   -2.1848961 
-   23000            0    1.8994891   -3.0110243           -0   0.10961187   0.70445488   -3.0110243   -2.1969576 
-   24000            0    1.9305389   -3.0057136           -0   0.11735151    0.7100223   -3.0057136   -2.1783398 
-   25000            0    1.9553918   -3.0848948           -0   0.13217467   0.70585039   -3.0848948   -2.2468697 
-   26000            0    1.8903754   -2.9543658           -0  0.099925113   0.71023579   -2.9543658   -2.1442049 
-   27000            0    2.2624684   -3.2416154           -0   0.11398815   0.85564117   -3.2416154   -2.2719861 
-   28000            0    2.0335234   -3.1795174           -0   0.10291986   0.76859015   -3.1795174   -2.3080074 
-   29000            0    1.7056403   -3.1198739           -0  0.076174496   0.65481419   -3.1198739   -2.3888853 
-   30000            0    2.1203465   -3.0863113           -0   0.11355683   0.79516311   -3.0863113   -2.1775914 
-   31000            0    1.8446708   -3.2764357           -0   0.11006455   0.68050865   -3.2764357   -2.4858625 
-   32000            0    1.7947968    -3.081031           -0  0.087540776   0.68165784    -3.081031   -2.3118324 
-   33000            0    2.2576228   -3.1042222           -0   0.15666855   0.81088407   -3.1042222   -2.1366696 
-   34000            0    1.8522306   -3.0037311           -0   0.08276626   0.71104684   -3.0037311    -2.209918 
-   35000            0    2.0611686   -2.9877406           -0   0.10822003   0.77513794   -2.9877406   -2.1043826 
-   36000            0    2.0739798    -2.981184           -0   0.11784198   0.77100651    -2.981184   -2.0923355 
-   37000            0    2.2120215   -2.8961216           -0   0.13172943    0.8162798   -2.8961216   -1.9481124 
-   38000            0    2.1097357   -2.9746777           -0   0.11881736   0.78535507   -2.9746777   -2.0705053 
-   39000            0    1.8928127   -2.9482169           -0   0.10915752   0.70204792   -2.9482169   -2.1370115 
-   40000            0    1.8515483    -3.003524           -0  0.096981256   0.69653943    -3.003524   -2.2100033 
-   41000            0    1.8569065   -3.0834675           -0   0.10562739    0.6901897   -3.0834675   -2.2876504 
-   42000            0    2.2638459   -3.0577224           -0   0.10896442   0.86125524   -3.0577224   -2.0875027 
-   43000            0    2.0992151   -3.1219185           -0   0.13280434   0.76685929   -3.1219185   -2.2222548 
-   44000            0    2.3479986   -3.0702445           -0   0.14438131   0.86190379   -3.0702445   -2.0639594 
-   45000            0    2.0295235   -2.9619688           -0   0.13726365   0.73253213   -2.9619688    -2.092173 
-   46000            0    2.0597998   -3.1282569           -0   0.10139093    0.7813804   -3.1282569   -2.2454856 
-   47000            0    1.8173541   -3.1122647           -0   0.10380346   0.67506259   -3.1122647   -2.3333986 
-   48000            0    1.9650208     -3.22153           -0   0.10115952   0.74099226     -3.22153   -2.3793782 
-   49000            0    1.8836303   -3.0781944           -0   0.10561306   0.70165705   -3.0781944   -2.2709243 
-   50000            0    1.7799289   -3.1090208           -0   0.10522105   0.65760561   -3.1090208   -2.3461941 
-   51000            0    1.7270244    -2.894789           -0  0.079316066   0.66083727    -2.894789   -2.1546357 
-   52000            0    2.1036512   -3.0708266           -0   0.11762021    0.7839446   -3.0708266   -2.1692618 
-   53000            0    2.1749106    -3.043193           -0   0.11908953   0.81301499    -3.043193   -2.1110885 
-   54000            0    1.7245018   -3.1528646           -0   0.11118993   0.62788226   -3.1528646   -2.4137924 
-   55000            0    1.7599209   -3.0543405           -0  0.098996756   0.65525507   -3.0543405   -2.3000886 
-   56000            0    1.9085953   -3.1072383           -0   0.10931083   0.70865859   -3.1072383   -2.2892689 
-   57000            0    1.9682028    -3.131335           -0  0.094973379   0.74854212    -3.131335   -2.2878195 
-   58000            0    1.7813545    -3.167275           -0  0.085523136    0.6779145    -3.167275   -2.4038374 
-   59000            0    2.0324497   -3.1103534           -0   0.13343285   0.73761703   -3.1103534   -2.2393035 
-   60000            0     1.697349    -3.152831           -0  0.086035815   0.64139945    -3.152831   -2.4253957 
-   61000            0     2.061537   -3.0730484           -0   0.12753143   0.75598441   -3.0730484   -2.1895325 
-   62000            0    1.8186587   -3.1590894           -0  0.096701457   0.68272371   -3.1590894   -2.3796643 
-   63000            0    1.9692063   -3.1053354           -0  0.094864849    0.7490807   -3.1053354   -2.2613899 
-   64000            0    2.0113722   -3.0898117           -0   0.12640828   0.73560838   -3.0898117    -2.227795 
-   65000            0    1.9350085   -3.2290712           -0   0.11850297   0.71078638   -3.2290712   -2.3997819 
-   66000            0    2.0569306   -3.0489252           -0   0.12731012   0.75423156   -3.0489252   -2.1673835 
-   67000            0    2.0119071     -3.10894           -0  0.099142151   0.76310375     -3.10894   -2.2466941 
-   68000            0    2.0615321    -3.167552           -0   0.11066625   0.77284751    -3.167552   -2.2840383 
-   69000            0    1.8731077   -3.1864825           -0   0.12982742     0.672933   -3.1864825   -2.3837221 
-   70000            0     2.109088   -3.1787326           -0   0.13107619   0.77281866   -3.1787326   -2.2748377 
-   71000            0    1.9764202   -3.0731116           -0   0.12035585   0.72668137   -3.0731116   -2.2260744 
-   72000            0    1.6460591   -3.0865952           -0   0.09486718   0.61058673   -3.0865952   -2.3811413 
-   73000            0    1.9756864   -3.0431747           -0    0.1041775   0.74254526   -3.0431747    -2.196452 
-   74000            0    2.0553658   -3.1290715           -0   0.12267262   0.75819842   -3.1290715   -2.2482004 
-   75000            0     1.550997   -2.9813403           -0  0.094350599   0.57036238   -2.9813403   -2.3166273 
-   76000            0    1.9824851   -3.0057088           -0   0.11621875   0.73341774   -3.0057088   -2.1560723 
-   77000            0    1.8451505   -3.0063772           -0   0.12602143   0.66475735   -3.0063772   -2.2155984 
-   78000            0     1.934755   -3.0603773           -0   0.11800375   0.71117696   -3.0603773   -2.2311966 
-   79000            0    2.1982093    -3.095224           -0   0.12840585   0.81368383    -3.095224   -2.1531343 
-   80000            0    1.7547828   -3.0620364           -0  0.092552269   0.65949751   -3.0620364   -2.3099866 
-   81000            0    2.1064588   -3.1631358           -0   0.11415036   0.78861768   -3.1631358   -2.2603677 
-   82000            0    2.0039288   -3.1190532           -0   0.13374009   0.72508654   -3.1190532   -2.2602266 
-   83000            0    1.7749465   -3.2172309           -0   0.11017601   0.65051537   -3.2172309   -2.4565396 
-   84000            0    1.7865147   -3.1433093           -0  0.086859958   0.67878922   -3.1433093   -2.3776602 
-   85000            0    1.4541199   -3.0123872           -0  0.096301993   0.52689225   -3.0123872   -2.3891929 
-   86000            0    2.0345567   -2.9577061           -0   0.11756878    0.7543841   -2.9577061   -2.0857532 
-   87000            0    1.9655671   -3.0235755           -0   0.13068174   0.71170417   -3.0235755   -2.1811896 
-   88000            0    2.1238733   -3.0972095           -0   0.15660293   0.75362848   -3.0972095   -2.1869781 
-   89000            0      1.93413   -3.0018414           -0   0.11736651   0.71154634   -3.0018414   -2.1729285 
-   90000            0    2.0106701   -3.0778989           -0    0.1150105   0.74670527   -3.0778989   -2.2161831 
-   91000            0    1.9700224   -3.0072749           -0    0.1200151   0.72428023   -3.0072749   -2.1629796 
-   92000            0    2.3062898   -3.1245149           -0   0.16045862   0.82795128   -3.1245149    -2.136105 
-   93000            0    1.9977984   -3.1072212           -0  0.098381856   0.75781746   -3.1072212   -2.2510219 
-   94000            0    1.9684844   -3.0923519           -0   0.11228362   0.73135255   -3.0923519   -2.2487157 
-   95000            0    1.8913269   -3.1044766           -0  0.088944817   0.72162386   -3.1044766    -2.293908 
-   96000            0     2.139258   -2.9032081           -0   0.12122357    0.7956013   -2.9032081   -1.9863833 
-   97000            0    2.1549839   -3.0073823           -0   0.14177897   0.78178555   -3.0073823   -2.0838178 
-   98000            0     2.001084   -3.0411655           -0   0.16549603   0.69211139   -3.0411655   -2.1835581 
-   99000            0     2.269108   -3.0749812           -0   0.11370514   0.85876972   -3.0749812   -2.1025064 
-  100000            0    2.0270482   -3.0802101           -0  0.098599302   0.77013563   -3.0802101   -2.2114752 
-  101000            0    1.9412796   -3.1543623           -0   0.11953004   0.71244692   -3.1543623   -2.3223853 
-  102000            0    2.0146461   -3.0140006           -0   0.10152606    0.7618937   -3.0140006   -2.1505808 
-  103000            0    1.7377282   -3.1862597           -0  0.082111131   0.66262952   -3.1862597    -2.441519 
-  104000            0    1.7973897   -3.1055088           -0  0.093370304   0.67693958   -3.1055088   -2.3351989 
-  105000            0    2.2615194   -2.9636424           -0   0.12584102   0.84338157   -2.9636424   -1.9944198 
-  106000            0    1.8974182   -2.9505576           -0  0.085928679   0.72725057   -2.9505576   -2.1373783 
-  107000            0    2.0691161   -3.0804349           -0   0.12411017   0.76265389   -3.0804349   -2.1936708 
-  108000            0    2.0457472    -2.981702           -0   0.09308074   0.78366806    -2.981702   -2.1049532 
-  109000            0    1.6610604   -3.1463569           -0  0.066318676   0.64556436   -3.1463569   -2.4344738 
-  110000            0    1.9606721    -3.080013           -0   0.13164067   0.70864736    -3.080013   -2.2397249 
-Loop time of 62.2251 on 8 procs for 100000 steps with 350 atoms
-
-Pair  time (%) = 43.4946 (69.8987)
-Neigh time (%) = 0.395421 (0.635469)
-Comm  time (%) = 10.3551 (16.6414)
-Outpt time (%) = 0.00358662 (0.00576394)
-Other time (%) = 7.97644 (12.8187)
-
-Nlocal:    43.75 ave 51 max 33 min
-Histogram: 1 0 1 0 0 2 0 1 2 1
-Nghost:    168.375 ave 180 max 155 min
-Histogram: 1 1 0 0 1 0 2 2 0 1
-Neighs:    971 ave 1278 max 631 min
-Histogram: 1 1 0 1 0 1 2 1 0 1
-
-Total # of neighbors = 7768
-Ave neighs/atom = 22.1943
-Neighbor list builds = 7621
-Dangerous builds = 0
diff --git a/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8 b/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8
deleted file mode 100644
index fca6f26af7..0000000000
--- a/examples/ASPHERE/line/log.1Feb14.line.srd.g++.8
+++ /dev/null
@@ -1,244 +0,0 @@
-LAMMPS (1 Feb 2014)
-# Aspherical shear demo - 2d line boxes, solvated by SRD particles
-
-units		lj
-atom_style	line
-atom_modify	first big
-dimension	2
-
-read_data	data.line.srd
-  orthogonal box = (-28.7968 -28.7968 -0.5) to (28.7968 28.7968 0.5)
-  4 by 2 by 1 MPI processor grid
-  reading atoms ...
-  400 atoms
-  400 lines
-
-# add small particles as hi density lattice
-
-lattice		sq 0.4
-Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
-region		plane block INF INF INF INF -0.001 0.001
-lattice		sq 10.0
-Lattice spacing in x,y,z = 0.316228 0.316228 0.316228
-create_atoms	2 region plane
-Created 33489 atoms
-
-group		big type 1
-400 atoms in group big
-group		small type 2
-33489 atoms in group small
-set		group small mass 0.01
-  33489 settings made for mass
-
-# delete overlaps
-# must set 1-2 cutoff to non-zero value
-
-pair_style	lj/cut 1.5
-pair_coeff	1 1 1.0 1.0
-pair_coeff	2 2 0.0 1.0 0.0
-pair_coeff	1 2 0.0 1.0
-
-delete_atoms	overlap 1.5 small big
-Deleted 13605 atoms, new total = 20284
-
-# SRD run
-
-reset_timestep	0
-
-velocity	small create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-neigh_modify	exclude molecule big include big
-
-communicate	multi group big vel yes
-neigh_modify	include big
-
-# no pairwise interactions with small particles
-
-pair_style	line/lj 2.5
-pair_coeff	1 1 1.0 1.0
-pair_coeff	2 2 0.0 1.0 0.0
-pair_coeff	1 2 0.0 1.0 0.0
-
-# use fix SRD to push small particles out from inside big ones
-# if comment out, big particles won't see SRD particles
-
-timestep	0.001
-
-fix		1 big rigid molecule
-100 rigid bodies with 400 atoms
-fix	        2 small srd 20 big 1.0 0.25 49894 		search 0.2 cubic warn 0.0001 shift yes 49829 		overlap yes collision noslip
-
-fix		3 all deform 1 x scale 0.35 y scale 0.35
-fix		4 all enforce2d
-
-# diagnostics
-
-compute		tsmall small temp/deform
-compute		tbig big temp
-variable	pebig equal pe*atoms/count(big)
-variable	ebig equal etotal*atoms/count(big)
-
-compute		1 big erotate/asphere
-compute		2 all ke
-compute		3 all pe
-variable	toteng equal (c_1+c_2+c_3)/atoms
-
-thermo		1000
-thermo_style	custom step temp c_tsmall f_2[9] c_1 etotal 		v_pebig v_ebig press
-thermo_modify	temp tbig
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439)
-
-compute		10 big property/atom end1x end1y end2x end2y
-
-#dump		1 all custom 500 dump1.atom.srd id type x y z ix iy iz
-#dump		2 all custom 500 dump1.line.srd id type #		c_10[1] c_10[2] c_10[3] c_10[4]
-
-run		10000
-WARNING: Using fix srd with box deformation but no SRD thermostat (../fix_srd.cpp:385)
-SRD info:
-  SRD/big particles = 19884 400
-  big particle diameter max/min = 1.99882 0.503306
-  SRD temperature & lamda = 1 0.2
-  SRD max distance & max velocity = 0.8 40
-  SRD grid counts: 230 230 1
-  SRD grid size: request, actual (xyz) = 0.25, 0.250407 0.250407 1
-  SRD per actual grid cell = 0.444963
-  SRD viscosity = 4.2356
-  big/SRD mass density ratio = 14.0918
-WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853)
-WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875)
-  # of rescaled SRD velocities = 0
-  ave/max small velocity = 15.906 29.1054
-  ave/max big velocity = 0 0
-WARNING: Using compute temp/deform with inconsistent fix deform remap option (../compute_temp_deform.cpp:76)
-Memory usage per processor = 7.79007 Mbytes
-Step Temp tsmall 2[9] 1 TotEng pebig ebig Press 
-       0            0    1.4528554            0            0            0            0            0            0 
-    1000            0    1.1122612    1.1071958 0.00058011072            0            0            0   0.32625408 
-    2000            0    1.0254475    1.0231236 0.00072347646 -2.3144253e-06 -0.00011736451 -0.00011736451   0.44526308 
-    3000            0    1.0089214   0.99966408 0.00061511441 -0.00023298189 -0.011814512 -0.011814512   0.87208025 
-    4000            0    1.0066185   0.99391102 0.00079065587 -0.0021630644  -0.10968899  -0.10968899    1.3901494 
-    5000            0    1.0109003    1.0009124 0.00071588733 -0.0040023493  -0.20295913  -0.20295913    1.2736445 
-    6000            0    1.0119642    1.0105049 0.00080741361 -0.0067908165  -0.34436231  -0.34436231    2.5492857 
-    7000            0    1.0048989   0.98912274 0.00098851463 -0.010933999  -0.55446309  -0.55446309    3.5707613 
-    8000            0    1.0021597   0.99377939 0.0008405671 -0.015690841  -0.79568252  -0.79568252     6.685381 
-    9000            0    1.0197546      1.00114 0.0012645557 -0.021124602   -1.0712286   -1.0712286    18.907993 
-   10000            0    1.0401079    1.0184189 0.0036111452 0.0099395852   0.50403637   0.50403637    96.909257 
-Loop time of 3.93391 on 8 procs for 10000 steps with 20284 atoms
-
-Pair  time (%) = 0.110261 (2.80284)
-Neigh time (%) = 0.32853 (8.35124)
-Comm  time (%) = 0.199613 (5.07416)
-Outpt time (%) = 0.00108692 (0.0276295)
-Other time (%) = 3.29442 (83.7441)
-
-Nlocal:    2535.5 ave 2850 max 2226 min
-Histogram: 1 0 1 1 1 1 1 0 1 1
-Nghost:    109.25 ave 117 max 102 min
-Histogram: 1 0 2 0 1 1 1 1 0 1
-Neighs:    526 ave 665 max 407 min
-Histogram: 1 2 0 1 0 1 1 1 0 1
-
-Total # of neighbors = 4208
-Ave neighs/atom = 0.207454
-Neighbor list builds = 522
-Dangerous builds = 0
-
-#undump          1
-#undump          2
-unfix		3
-
-change_box      all triclinic
-  triclinic box = (-10.0789 -10.0789 -0.5) to (10.0789 10.0789 0.5) with tilt (0 0 0)
-
-fix	        2 small srd 20 big 1.0 0.25 49894 		search 0.2 cubic warn 0.0001 shift yes 49829 		overlap yes collision noslip tstat yes
-
-#dump		1 all custom 500 dump2.atom.srd id type x y z ix iy iz
-#dump		2 all custom 500 dump2.line.srd id type #		c_10[1] c_10[2] c_10[3] c_10[4]
-
-fix		3 all deform 1 xy erate 0.05 units box remap v
-
-run		40000
-SRD info:
-  SRD/big particles = 19884 400
-  big particle diameter max/min = 1.99882 0.503306
-  SRD temperature & lamda = 1 0.2
-  SRD max distance & max velocity = 0.8 40
-  SRD grid counts: 81 81 1
-  SRD grid size: request, actual (xyz) = 0.25, 0.248861 0.248861 1
-  SRD per actual grid cell = -11.3331
-  SRD viscosity = -1920.36
-  big/SRD mass density ratio = -0.546468
-WARNING: SRD bin size for fix srd differs from user request (../fix_srd.cpp:2853)
-WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875)
-WARNING: Fix srd viscosity < 0.0 due to low SRD density (../fix_srd.cpp:2877)
-  # of rescaled SRD velocities = 1
-  ave/max small velocity = 12.724 40
-  ave/max big velocity = 1.54523 5.36901
-Memory usage per processor = 4.23847 Mbytes
-Step Temp tsmall 2[9] 1 TotEng pebig ebig Press 
-   10000            0    1.0277413            0 0.0036111452  0.010135973   0.51399517   0.51399517    60.794865 
-   11000            0    1.0024742            1 0.00040482851 -0.031643325    -1.604633    -1.604633    55.531632 
-   12000            0    1.0036177            1 0.00036416993 -0.030844063   -1.5641024   -1.5641024    56.694788 
-   13000            0    1.0043067            1 0.00068862721 -0.030673787   -1.5554677   -1.5554677    56.852537 
-   14000            0    1.0042533            1 0.00050997053 -0.035967153   -1.8238943   -1.8238943    51.254109 
-   15000            0     1.003956            1 0.00048458218 -0.038060147   -1.9300301   -1.9300301    50.346943 
-   16000            0    1.0059929            1 0.0004740426 -0.037433402   -1.8982478   -1.8982478     49.82532 
-   17000            0    1.0042401            1 0.00039855238 -0.034314446   -1.7400855   -1.7400855    48.430648 
-   18000            0    1.0025952            1 0.00046207703 -0.034166102    -1.732563    -1.732563    53.883613 
-   19000            0    1.0025881            1 0.00034818943 -0.037341367   -1.8935807   -1.8935807     48.90662 
-   20000            0    1.0009932            1 0.00031244041 -0.035274728   -1.7887814   -1.7887814    47.665935 
-   21000            0    1.0025603            1 0.0005514826 -0.034350221   -1.7418997   -1.7418997    63.290704 
-   22000            0    1.0038575            1 0.00034453716  -0.03576596   -1.8136918   -1.8136918    49.805726 
-   23000            0    1.0030321            1 0.00049535709 -0.035873083    -1.819124    -1.819124    48.973244 
-   24000            0    1.0048593            1 0.00034225992  -0.03322158   -1.6846663   -1.6846663    52.557383 
-   25000            0    1.0024423            1 0.00059157362 -0.030152319   -1.5290241   -1.5290241    56.733821 
-   26000            0    1.0022703            1 0.00047512976 -0.029563064    -1.499143    -1.499143    56.271943 
-   27000            0    1.0024537            1 0.00054158319  -0.02957039   -1.4995145   -1.4995145    55.246787 
-   28000            0    1.0023325            1 0.00051129428 -0.035115211   -1.7806924   -1.7806924    49.718172 
-   29000            0     1.002865            1 0.00056728135 -0.035484703   -1.7994293   -1.7994293    48.387401 
-   30000            0    1.0022693            1 0.00040284402 -0.033844303   -1.7162446   -1.7162446    50.486676 
-   31000            0    1.0037106            1 0.00056291948 -0.036529699    -1.852421    -1.852421    52.011803 
-   32000            0    1.0022542            1 0.00041877447 -0.036903458   -1.8713743   -1.8713743    52.712289 
-   33000            0    1.0021364            1 0.00040871451 -0.033616728   -1.7047043   -1.7047043    55.199593 
-   34000            0     1.003779            1 0.00040667148 -0.031745412   -1.6098098   -1.6098098    51.055261 
-   35000            0    1.0015547            1 0.00042509365 -0.033603064   -1.7040114   -1.7040114    53.887389 
-   36000            0    1.0024849            1 0.00040589851 -0.032151258   -1.6303903   -1.6303903    55.673615 
-   37000            0    1.0038204            1 0.00040542177 -0.033643242   -1.7060488   -1.7060488    51.834694 
-   38000            0    1.0031777            1 0.00040237126 -0.034711811   -1.7602359   -1.7602359    56.275778 
-   39000            0     1.002777            1 0.00051021239 -0.034375104   -1.7431615   -1.7431615    48.461145 
-   40000            0    1.0053762            1 0.00041566465 -0.036016384   -1.8263908   -1.8263908    48.937456 
-   41000            0    1.0039078            1 0.00049726673 -0.036481888   -1.8499966   -1.8499966    49.290465 
-   42000            0    1.0033408            1 0.00045236191 -0.034254524   -1.7370469   -1.7370469    52.146603 
-   43000            0    1.0039893            1 0.00048362351 -0.032519474   -1.6490625   -1.6490625    53.320599 
-   44000            0    1.0036667            1 0.00046834006 -0.031099875   -1.5770747   -1.5770747    55.907531 
-   45000            0    1.0035765            1 0.0005195031 -0.029559708   -1.4989728   -1.4989728    56.191165 
-   46000            0     1.004514            1 0.00050134348 -0.028852909    -1.463131    -1.463131    57.547696 
-   47000            0     1.003864            1 0.00038963389 -0.031339229   -1.5892123   -1.5892123    55.775764 
-   48000            0     1.003145            1 0.00035436452 -0.032390682   -1.6425315   -1.6425315    55.233354 
-   49000            0    1.0042615            1 0.00053161075 -0.029960468   -1.5192953   -1.5192953    54.611685 
-   50000            0    1.0037096            1 0.00031191389  -0.02942011   -1.4918938   -1.4918938    58.653762 
-Loop time of 27.1275 on 8 procs for 40000 steps with 20284 atoms
-
-Pair  time (%) = 1.54277 (5.68709)
-Neigh time (%) = 1.26864 (4.67658)
-Comm  time (%) = 1.19871 (4.4188)
-Outpt time (%) = 0.00421953 (0.0155544)
-Other time (%) = 23.1132 (85.202)
-
-Nlocal:    2535.5 ave 2670 max 2406 min
-Histogram: 1 1 1 0 0 2 1 1 0 1
-Nghost:    114.5 ave 124 max 103 min
-Histogram: 1 0 1 0 2 1 0 1 0 2
-Neighs:    521.5 ave 692 max 442 min
-Histogram: 3 1 1 1 0 0 0 1 0 1
-
-Total # of neighbors = 4172
-Ave neighs/atom = 0.205679
-Neighbor list builds = 2002
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
diff --git a/examples/ASPHERE/line/log.21Sep24.line.g++.1 b/examples/ASPHERE/line/log.21Sep24.line.g++.1
new file mode 100644
index 0000000000..474e1d37a4
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.g++.1
@@ -0,0 +1,189 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
+
+units           lj
+atom_style      line
+dimension       2
+
+read_data       data.line
+Reading data file ...
+  orthogonal box = (-22.553882 -22.553882 -0.5) to (22.553882 22.553882 0.5)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  350 atoms
+  350 lines
+  read_data CPU = 0.003 seconds
+
+velocity        all create 1.44 320984 loop geom
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra all
+
+pair_style      line/lj 2.5
+pair_coeff      * * 0.25 0.25 1.0 0.25 2.5
+
+fix             2 all rigid molecule langevin 2.0 2.0 1.0 492983
+  100 rigid bodies with 350 atoms
+
+fix             3 all deform 5 x scale 0.8 y scale 0.8
+fix             4 all enforce2d
+
+compute         10 all property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+timestep        0.001
+
+compute         1 all erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+compute_modify  thermo_temp extra/dof -350
+
+thermo          1000
+thermo_style    custom step f_2 pe ke c_1 c_2 c_3 v_toteng
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 33 33 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.742 | 4.742 | 4.742 Mbytes
+   Step          f_2           PotEng         KinEng          c_1            c_2            c_3          v_toteng   
+         0   1.1872976      0              0.46543528     0.03617212     0.46543528     0              0.5016074    
+      1000   1.9084412     -0.001043719    0.71003395     0.089891202    0.71003395    -0.001043719    0.79888143   
+      2000   2.31668       -0.020711665    0.83611544     0.13062287     0.83611544    -0.020711665    0.94602664   
+      3000   2.3094506     -0.062018072    0.80584123     0.15326943     0.80584123    -0.062018072    0.8970926    
+      4000   2.4383442     -0.053659995    0.86864073     0.14696993     0.86864073    -0.053659995    0.96195067   
+      5000   2.5885917     -0.15612821     0.90351683     0.17156633     0.90351683    -0.15612821     0.91895495   
+      6000   2.1187379     -0.072041135    0.76933527     0.11557939     0.76933527    -0.072041135    0.81287353   
+      7000   2.1407592     -0.057727294    0.75154343     0.13827066     0.75154343    -0.057727294    0.8320868    
+      8000   2.0661844     -0.097529608    0.71093839     0.14547433     0.71093839    -0.097529608    0.75888311   
+      9000   2.1574445     -0.052890857    0.78826145     0.11363136     0.78826145    -0.052890857    0.84900195   
+     10000   2.473097      -0.092376489    0.85756337     0.16861278     0.85756337    -0.092376489    0.93379965   
+Loop time of 1.16704 on 1 procs for 10000 steps with 350 atoms
+
+Performance: 740334.372 tau/day, 8568.685 timesteps/s, 2.999 Matom-step/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.80757    | 0.80757    | 0.80757    |   0.0 | 69.20
+Neigh   | 0.0090046  | 0.0090046  | 0.0090046  |   0.0 |  0.77
+Comm    | 0.011808   | 0.011808   | 0.011808   |   0.0 |  1.01
+Output  | 0.000194   | 0.000194   | 0.000194   |   0.0 |  0.02
+Modify  | 0.3317     | 0.3317     | 0.3317     |   0.0 | 28.42
+Other   |            | 0.006768   |            |       |  0.58
+
+Nlocal:            350 ave         350 max         350 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            101 ave         101 max         101 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            853 ave         853 max         853 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 853
+Ave neighs/atom = 2.4371429
+Neighbor list builds = 274
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-18.043106 -18.043106 -0.5) to (18.043106 18.043106 0.5) with tilt (0 0 0)
+
+#dump           1 all custom 500 dump2.atom id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.01 units box
+
+run             10000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 26 26 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.756 | 4.756 | 4.756 Mbytes
+   Step          f_2           PotEng         KinEng          c_1            c_2            c_3          v_toteng   
+     10000   2.473097      -0.092380532    0.85753671     0.16863499     0.85753671    -0.092380532    0.93379117   
+     11000   2.5185915     -0.1015737      0.84230876     0.197573       0.84230876    -0.1015737      0.93830806   
+     12000   2.5971728     -0.13087195     0.90608898     0.17248755     0.90608898    -0.13087195     0.94770458   
+     13000   2.5065714     -0.14666584     0.83804307     0.19683483     0.83804307    -0.14666584     0.88821206   
+     14000   2.1672357     -0.10720878     0.79713452     0.10973398     0.79713452    -0.10720878     0.79965972   
+     15000   2.3444438     -0.14780285     0.81642139     0.15695019     0.81642139    -0.14780285     0.82556873   
+     16000   2.2672973     -0.12590007     0.76672668     0.17081014     0.76672668    -0.12590007     0.81163675   
+     17000   2.3999651     -0.15464102     0.85708567     0.14289234     0.85708567    -0.15464102     0.84533699   
+     18000   2.2024356     -0.14077779     0.76727873     0.14718521     0.76727873    -0.14077779     0.77368615   
+     19000   2.5411572     -0.092014576    0.85750101     0.19297197     0.85750101    -0.092014576    0.95845841   
+     20000   2.2113691     -0.11944862     0.77295445     0.14564597     0.77295445    -0.11944862     0.79915181   
+Loop time of 1.76388 on 1 procs for 10000 steps with 350 atoms
+
+Performance: 489827.896 tau/day, 5669.304 timesteps/s, 1.984 Matom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3668     | 1.3668     | 1.3668     |   0.0 | 77.49
+Neigh   | 0.018849   | 0.018849   | 0.018849   |   0.0 |  1.07
+Comm    | 0.013338   | 0.013338   | 0.013338   |   0.0 |  0.76
+Output  | 0.00020434 | 0.00020434 | 0.00020434 |   0.0 |  0.01
+Modify  | 0.35698    | 0.35698    | 0.35698    |   0.0 | 20.24
+Other   |            | 0.007667   |            |       |  0.43
+
+Nlocal:            350 ave         350 max         350 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            119 ave         119 max         119 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            997 ave         997 max         997 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 997
+Ave neighs/atom = 2.8485714
+Neighbor list builds = 283
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/ASPHERE/line/log.21Sep24.line.g++.4 b/examples/ASPHERE/line/log.21Sep24.line.g++.4
new file mode 100644
index 0000000000..3b5ac63fa7
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.g++.4
@@ -0,0 +1,189 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
+
+units           lj
+atom_style      line
+dimension       2
+
+read_data       data.line
+Reading data file ...
+  orthogonal box = (-22.553882 -22.553882 -0.5) to (22.553882 22.553882 0.5)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  350 atoms
+  350 lines
+  read_data CPU = 0.003 seconds
+
+velocity        all create 1.44 320984 loop geom
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra all
+
+pair_style      line/lj 2.5
+pair_coeff      * * 0.25 0.25 1.0 0.25 2.5
+
+fix             2 all rigid molecule langevin 2.0 2.0 1.0 492983
+  100 rigid bodies with 350 atoms
+
+fix             3 all deform 5 x scale 0.8 y scale 0.8
+fix             4 all enforce2d
+
+compute         10 all property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+timestep        0.001
+
+compute         1 all erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+compute_modify  thermo_temp extra/dof -350
+
+thermo          1000
+thermo_style    custom step f_2 pe ke c_1 c_2 c_3 v_toteng
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 33 33 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.736 | 4.736 | 4.736 Mbytes
+   Step          f_2           PotEng         KinEng          c_1            c_2            c_3          v_toteng   
+         0   1.1872976      0              0.46543528     0.03617212     0.46543528     0              0.5016074    
+      1000   1.9084412     -0.001043719    0.71003395     0.089891202    0.71003395    -0.001043719    0.79888143   
+      2000   2.31668       -0.020711665    0.83611544     0.13062287     0.83611544    -0.020711665    0.94602664   
+      3000   2.3094506     -0.062018072    0.80584123     0.15326943     0.80584123    -0.062018072    0.8970926    
+      4000   2.4383442     -0.053659995    0.86864073     0.14696993     0.86864073    -0.053659995    0.96195067   
+      5000   2.5885917     -0.15612821     0.90351683     0.17156633     0.90351683    -0.15612821     0.91895494   
+      6000   2.118738      -0.072041141    0.76933528     0.1155794      0.76933528    -0.072041141    0.81287354   
+      7000   2.1407609     -0.057727453    0.75154404     0.13827078     0.75154404    -0.057727453    0.83208737   
+      8000   2.066348      -0.097639137    0.71096217     0.14551295     0.71096217    -0.097639137    0.75883597   
+      9000   2.1969096     -0.050133795    0.8028133      0.11559948     0.8028133     -0.050133795    0.86827899   
+     10000   2.3932442     -0.098008752    0.83753779     0.15678193     0.83753779    -0.098008752    0.89631097   
+Loop time of 0.596624 on 4 procs for 10000 steps with 350 atoms
+
+Performance: 1448149.372 tau/day, 16760.988 timesteps/s, 5.866 Matom-step/s
+98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.17419    | 0.21073    | 0.27006    |   7.8 | 35.32
+Neigh   | 0.0015899  | 0.0018079  | 0.0020932  |   0.5 |  0.30
+Comm    | 0.041688   | 0.101      | 0.13805    |  11.3 | 16.93
+Output  | 0.00011945 | 0.0001262  | 0.000143   |   0.0 |  0.02
+Modify  | 0.26906    | 0.27183    | 0.27467    |   0.4 | 45.56
+Other   |            | 0.01113    |            |       |  1.87
+
+Nlocal:           87.5 ave          94 max          80 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost:           54.5 ave          67 max          42 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:         212.75 ave         286 max         122 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+
+Total # of neighbors = 851
+Ave neighs/atom = 2.4314286
+Neighbor list builds = 273
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-18.043106 -18.043106 -0.5) to (18.043106 18.043106 0.5) with tilt (0 0 0)
+
+#dump           1 all custom 500 dump2.atom id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.01 units box
+
+run             10000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 26 26 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes
+   Step          f_2           PotEng         KinEng          c_1            c_2            c_3          v_toteng   
+     10000   2.3932442     -0.098029446    0.83751359     0.1568021      0.83751359    -0.098029446    0.89628624   
+     11000   2.4541893     -0.15538223     0.82053681     0.19271549     0.82053681    -0.15538223     0.85787007   
+     12000   2.4124449     -0.14024177     0.84559598     0.15692416     0.84559598    -0.14024177     0.86227837   
+     13000   2.2095814     -0.10822636     0.73930104     0.173052       0.73930104    -0.10822636     0.80412668   
+     14000   2.0946831     -0.087303541    0.77743494     0.10023865     0.77743494    -0.087303541    0.79037005   
+     15000   2.0911016     -0.11524594     0.74044758     0.12978235     0.74044758    -0.11524594     0.75498398   
+     16000   1.9736428     -0.17259563     0.67852978     0.13943094     0.67852978    -0.17259563     0.64536509   
+     17000   2.3284367     -0.17673537     0.77018991     0.1897596      0.77018991    -0.17673537     0.78321414   
+     18000   2.3178564     -0.16634746     0.81488323     0.1487365      0.81488323    -0.16634746     0.79727227   
+     19000   2.7497251     -0.18254513     1.0041125      0.14528424     1.0041125     -0.18254513     0.96685165   
+     20000   2.3897059     -0.12664177     0.8390411      0.15426546     0.8390411     -0.12664177     0.86666479   
+Loop time of 0.79519 on 4 procs for 10000 steps with 350 atoms
+
+Performance: 1086533.223 tau/day, 12575.616 timesteps/s, 4.401 Matom-step/s
+98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.26601    | 0.35051    | 0.443      |  12.3 | 44.08
+Neigh   | 0.0029891  | 0.0036725  | 0.0040631  |   0.7 |  0.46
+Comm    | 0.049744   | 0.14268    | 0.22734    |  19.3 | 17.94
+Output  | 0.00013783 | 0.00014503 | 0.00016304 |   0.0 |  0.02
+Modify  | 0.27963    | 0.28446    | 0.29049    |   0.8 | 35.77
+Other   |            | 0.01372    |            |       |  1.73
+
+Nlocal:           87.5 ave         101 max          75 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost:           61.5 ave          67 max          50 min
+Histogram: 1 0 0 0 0 0 0 0 2 1
+Neighs:         244.75 ave         268 max         198 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 979
+Ave neighs/atom = 2.7971429
+Neighbor list builds = 289
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1
new file mode 100644
index 0000000000..cf77473a7f
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.1
@@ -0,0 +1,363 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line boxes, solvated by SRD particles
+
+units           lj
+atom_style      line
+atom_modify     first big
+dimension       2
+
+read_data       data.line.srd
+Reading data file ...
+  orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  400 atoms
+  400 lines
+  read_data CPU = 0.003 seconds
+
+# add small particles as hi density lattice
+
+lattice         sq 0.4
+Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
+region          plane block INF INF INF INF -0.001 0.001
+lattice         sq 10.0
+Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
+create_atoms    2 region plane
+Created 33489 atoms
+  using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  create_atoms CPU = 0.003 seconds
+
+group           big type 1
+400 atoms in group big
+group           small type 2
+33489 atoms in group small
+set             group small mass 0.01
+Setting atom values ...
+  33489 settings made for mass
+
+# delete overlaps
+# must set 1-2 cutoff to non-zero value
+
+pair_style      lj/cut  1.5
+pair_coeff      1 1 1.0 1.0
+pair_coeff      2 2 0.0 1.0 0.0
+pair_coeff      1 2 1.0 1.0
+
+delete_atoms    overlap 1.5 small big
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.8
+  ghost atom cutoff = 1.8
+  binsize = 0.9, bins = 64 64 2
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
+Deleted 13605 atoms, new total = 20284
+
+# SRD run
+
+reset_timestep  0
+
+velocity        small create 1.44 87287 loop geom
+
+neighbor        0.8 multi
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra big include big
+
+comm_modify     mode multi group big vel yes
+neigh_modify    include big
+
+# no pairwise interactions with small particles
+
+pair_style      line/lj 2.5
+pair_coeff      1 1 1.0  1.0 1.0 1.0 2.5
+pair_coeff      2 2 0.0  0.0 0.0 1.0 0.0
+pair_coeff      1 2 1.0  0.2 1.0 0.2 2.5
+
+# use fix SRD to push small particles out from inside big ones
+# if comment out, big particles won't see SRD particles
+
+timestep        0.0001
+
+fix             1 big rigid molecule
+  100 rigid bodies with 400 atoms
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip
+
+fix             3 all deform 1 x scale 1.25 y scale 1.25
+fix             4 all enforce2d
+
+# diagnostics
+
+compute         tsmall small temp/deform
+compute         tbig big temp
+variable        pebig equal pe*atoms/count(big)
+variable        ebig equal etotal*atoms/count(big)
+
+compute_modify  tbig extra/dof -350
+
+compute         1 big erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+thermo          1000
+thermo_style    custom step c_tsmall f_2[9] c_1 etotal                 v_pebig v_ebig press
+thermo_modify   temp tbig
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
+
+compute         10 big property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+- fix srd command: doi:10.1063/1.3419070
+
+@Article{Petersen10,
+ author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
+ G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
+ title =   {Mesoscale Hydrodynamics via Stochastic Rotation
+    Dynamics: Comparison with {L}ennard-{J}ones Fluid},
+ journal = {J.~Chem.\ Phys.},
+ year =    2010,
+ volume =  132,
+ pages =   174106
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.02
+  SRD max distance & max velocity = 0.08 40
+  SRD grid counts: 230 230 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
+  SRD per actual grid cell = 0.45503978
+  SRD viscosity = 0.92062623
+  big/SRD mass density ratio = 12.298053
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 15.906001 29.105426
+  ave/max big velocity = 0 0
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 35 35 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton
+      stencil: half/multi/2d
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 43.18 | 43.18 | 43.18 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+         0   1.6084386      0              0              0              0              0              0            
+      1000   1.4566787      1.2042825      0.00015900089  0.0011955837   0              0.060628048    0.75322967   
+      2000   1.3561018      1.2092936      0.00026739313  0.0020783306   0              0.10539215     0.53247025   
+      3000   1.3327447      1.1696777      0.0003215116   0.0024935719   0              0.12644903     0.32024668   
+      4000   1.3031273      1.1385596      0.00037337107  0.0031214473   0              0.15828859     0.64066244   
+      5000   1.28204        1.0983763      0.00047966362  0.0033295434   0              0.16884114     0.32103666   
+      6000   1.2654396      1.0969562      0.00049917373  0.0037382387   0              0.18956609     0.16211614   
+      7000   1.2401503      1.1232046      0.00045137168  0.0037522201   0              0.19027508     0.014071672  
+      8000   1.2349025      1.059008       0.00056648801  0.0039664742   0              0.20113991     0.24483817   
+      9000   1.2272907      1.0371006      0.00056271544  0.0037847074   0              0.19192251     0.032968056  
+     10000   1.2153817      1.0209113      0.00053291164  0.0037197691   0              0.18862949     0.3237698    
+Loop time of 6.0346 on 1 procs for 10000 steps with 20284 atoms
+
+Performance: 14317.424 tau/day, 1657.109 timesteps/s, 33.613 Matom-step/s
+96.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.10636    | 0.10636    | 0.10636    |   0.0 |  1.76
+Neigh   | 0.01905    | 0.01905    | 0.01905    |   0.0 |  0.32
+Comm    | 0.041223   | 0.041223   | 0.041223   |   0.0 |  0.68
+Output  | 0.0017015  | 0.0017015  | 0.0017015  |   0.0 |  0.03
+Modify  | 5.8165     | 5.8165     | 5.8165     |   0.0 | 96.39
+Other   |            | 0.04976    |            |       |  0.82
+
+Nlocal:          20284 ave       20284 max       20284 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             84 ave          84 max          84 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 500
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
+
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip #tstat yes
+
+#dump           1 all custom 500 dump2.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.0002 units box remap v
+
+run             30000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.02
+  SRD max distance & max velocity = 0.08 40
+  SRD grid counts: 288 288 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
+  SRD per actual grid cell = 0.26976265
+  SRD viscosity = 1.0312189
+  big/SRD mass density ratio = 20.672578
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 12.805429 40
+  ave/max big velocity = 0.50400801 2.1697856
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 44 44 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton/tri
+      stencil: half/multi/2d/tri
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 58.85 | 58.85 | 58.85 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+     10000   1.0423767      0              0.00053289774  0.0037197858   0              0.18863034     0.014558088  
+     11000   1.0333923      1.0309908      0.00058283908  0.0042336078   0              0.21468625     0.13036048   
+     12000   1.0268543      1.0290122      0.00055294944  0.0044278861   0              0.2245381      0.53275676   
+     13000   1.0257856      1.0140434      0.00051520803  0.0042888387   0              0.21748701     0.2066835    
+     14000   1.0239497      1.0321558      0.00054742053  0.004259664    0              0.21600756     0.24430097   
+     15000   1.0194475      1.0119806      0.00053619565  0.0041113765   0              0.2084879      0.18420434   
+     16000   1.016421       1.0309991      0.00049553642  0.0041338645   0              0.20962827     0.18298406   
+     17000   1.0088527      0.99723694     0.00049824173  0.0044777581   0              0.22706711     0.65557023   
+     18000   1.0073877      1.0136962      0.00058327835  0.0045355884   0              0.22999969     0.13700737   
+     19000   1.0026916      1.0253129      0.00056760151  0.0045138437   0              0.22889701     0.16443344   
+     20000   1.0024042      0.98988084     0.00057568118  0.0048644983   0              0.24667871     0.060864322  
+     21000   0.99500641     0.99075324     0.00062187543  0.0050480594   0              0.25598709     0.18428384   
+     22000   0.99286446     0.98642266     0.00061024492  0.0050497174   0              0.25607117     0.18499738   
+     23000   0.99204086     0.98869005     0.00064013575  0.0052921112   0              0.26836296     0.046987646  
+     24000   0.98768375     1.0110613      0.00065868636  0.0049285304   0              0.24992578     0.22623751   
+     25000   0.98763308     0.98752678     0.00067070463  0.0049364253   0              0.25032613     0.022819382  
+     26000   0.9844889      1.0059918      0.00075364589  0.0053381778   0              0.270699       0.089735771  
+     27000   0.98574608     0.99094039     0.00080711088  0.0054137233   0              0.27452991     0.14477885   
+     28000   0.98139419     0.97487219     0.00071242405  0.0053315389   0              0.27036234    -0.016357088  
+     29000   0.98458705     0.98600894     0.00068355573  0.0050157315   0              0.25434775     0.015749835  
+     30000   0.98440759     1.0010793      0.00067594666  0.0048121267   0              0.24402295     0.20422918   
+     31000   0.98060632     0.9825933      0.00069529947  0.0050649881  -0.00010700206  0.25684555     0.0014601267 
+     32000   0.97616624     0.94976641     0.00067682494  0.0052111319  -0.00013230279  0.2642565      0.013738873  
+     33000   0.97926122     0.95756794     0.00071774059  0.0053716513  -0.00024804252  0.27239644     0.10643895   
+     34000   0.97227771     0.94365547     0.00080885359  0.0055744144  -0.00063217879  0.28267856     0.12472959   
+     35000   0.97295679     0.98103625     0.0008130852   0.0057598371  -0.00097218501  0.29208134     0.88422099   
+     36000   0.97131919     0.97164636     0.0008345433   0.0062212675  -0.001543055    0.31548048     0.22389401   
+     37000   0.96988732     0.98589058     0.00083271625  0.0062999411  -0.0026064482   0.31947001     0.11797226   
+     38000   0.97135512     0.96486494     0.00076943974  0.0057397763  -0.0041174109   0.29106406     0.072790492  
+     39000   0.97386738     0.95218062     0.00079594844  0.0056308358  -0.0069006312   0.28553968     0.12417837   
+     40000   0.97914045     1.0033941      0.000830798    0.0055952714  -0.0086705514   0.28373621     0.1976663    
+Loop time of 15.944 on 1 procs for 30000 steps with 20284 atoms
+
+Performance: 16256.931 tau/day, 1881.589 timesteps/s, 38.166 Matom-step/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.31871    | 0.31871    | 0.31871    |   0.0 |  2.00
+Neigh   | 0.082974   | 0.082974   | 0.082974   |   0.0 |  0.52
+Comm    | 0.16092    | 0.16092    | 0.16092    |   0.0 |  1.01
+Output  | 0.0047257  | 0.0047257  | 0.0047257  |   0.0 |  0.03
+Modify  | 15.189     | 15.189     | 15.189     |   0.0 | 95.27
+Other   |            | 0.1871     |            |       |  1.17
+
+Nlocal:          20284 ave       20284 max       20284 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             76 ave          76 max          76 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             38 ave          38 max          38 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 38
+Ave neighs/atom = 0.0018733978
+Neighbor list builds = 1500
+Dangerous builds = 0
+Total wall time: 0:00:22
diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4
new file mode 100644
index 0000000000..1f59ef2b75
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.4
@@ -0,0 +1,363 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line boxes, solvated by SRD particles
+
+units           lj
+atom_style      line
+atom_modify     first big
+dimension       2
+
+read_data       data.line.srd
+Reading data file ...
+  orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  400 atoms
+  400 lines
+  read_data CPU = 0.003 seconds
+
+# add small particles as hi density lattice
+
+lattice         sq 0.4
+Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
+region          plane block INF INF INF INF -0.001 0.001
+lattice         sq 10.0
+Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
+create_atoms    2 region plane
+Created 33489 atoms
+  using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  create_atoms CPU = 0.001 seconds
+
+group           big type 1
+400 atoms in group big
+group           small type 2
+33489 atoms in group small
+set             group small mass 0.01
+Setting atom values ...
+  33489 settings made for mass
+
+# delete overlaps
+# must set 1-2 cutoff to non-zero value
+
+pair_style      lj/cut  1.5
+pair_coeff      1 1 1.0 1.0
+pair_coeff      2 2 0.0 1.0 0.0
+pair_coeff      1 2 1.0 1.0
+
+delete_atoms    overlap 1.5 small big
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.8
+  ghost atom cutoff = 1.8
+  binsize = 0.9, bins = 64 64 2
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
+Deleted 13605 atoms, new total = 20284
+
+# SRD run
+
+reset_timestep  0
+
+velocity        small create 1.44 87287 loop geom
+
+neighbor        0.8 multi
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra big include big
+
+comm_modify     mode multi group big vel yes
+neigh_modify    include big
+
+# no pairwise interactions with small particles
+
+pair_style      line/lj 2.5
+pair_coeff      1 1 1.0  1.0 1.0 1.0 2.5
+pair_coeff      2 2 0.0  0.0 0.0 1.0 0.0
+pair_coeff      1 2 1.0  0.2 1.0 0.2 2.5
+
+# use fix SRD to push small particles out from inside big ones
+# if comment out, big particles won't see SRD particles
+
+timestep        0.0001
+
+fix             1 big rigid molecule
+  100 rigid bodies with 400 atoms
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip
+
+fix             3 all deform 1 x scale 1.25 y scale 1.25
+fix             4 all enforce2d
+
+# diagnostics
+
+compute         tsmall small temp/deform
+compute         tbig big temp
+variable        pebig equal pe*atoms/count(big)
+variable        ebig equal etotal*atoms/count(big)
+
+compute_modify  tbig extra/dof -350
+
+compute         1 big erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+thermo          1000
+thermo_style    custom step c_tsmall f_2[9] c_1 etotal                 v_pebig v_ebig press
+thermo_modify   temp tbig
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
+
+compute         10 big property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+- fix srd command: doi:10.1063/1.3419070
+
+@Article{Petersen10,
+ author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
+ G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
+ title =   {Mesoscale Hydrodynamics via Stochastic Rotation
+    Dynamics: Comparison with {L}ennard-{J}ones Fluid},
+ journal = {J.~Chem.\ Phys.},
+ year =    2010,
+ volume =  132,
+ pages =   174106
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.02
+  SRD max distance & max velocity = 0.08 40
+  SRD grid counts: 230 230 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
+  SRD per actual grid cell = 0.45503978
+  SRD viscosity = 0.92062623
+  big/SRD mass density ratio = 12.298053
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 15.906001 29.105426
+  ave/max big velocity = 0 0
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 35 35 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton
+      stencil: half/multi/2d
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 13.44 | 13.45 | 13.47 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+         0   1.6084386      0              0              0              0              0              0            
+      1000   1.4539924      1.2578325      0.0001679809   0.0010497614   0              0.053233399    0.69841607   
+      2000   1.3516746      1.1693535      0.00031932331  0.0021450754   0              0.10877677     0.058141137  
+      3000   1.3294093      1.1539986      0.00032558495  0.0022345521   0              0.11331414     0.085892255  
+      4000   1.3049311      1.1174444      0.00039637116  0.0026520968   0              0.13448783     0.10574422   
+      5000   1.2790124      1.1209176      0.0004519172   0.0032635257   0              0.16549339     0.59225702   
+      6000   1.2631214      1.0868777      0.00052274216  0.003527049    0              0.17885666     0.26093936   
+      7000   1.2520054      1.0780954      0.00051683183  0.0038111141   0              0.1932616     -0.0014733978 
+      8000   1.2412037      1.0587149      0.00056620143  0.0038329297   0              0.19436786     0.31576462   
+      9000   1.2242125      1.0699712      0.00065335672  0.0039948578   0              0.20257924     0.19755012   
+     10000   1.2155758      1.0279682      0.00059730828  0.004142635    0              0.21007302     0.30022953   
+Loop time of 1.92412 on 4 procs for 10000 steps with 20284 atoms
+
+Performance: 44903.607 tau/day, 5197.177 timesteps/s, 105.420 Matom-step/s
+97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.026855   | 0.027529   | 0.028377   |   0.4 |  1.43
+Neigh   | 0.0073723  | 0.007433   | 0.0075693  |   0.1 |  0.39
+Comm    | 0.062837   | 0.065574   | 0.066747   |   0.6 |  3.41
+Output  | 0.00072894 | 0.00076558 | 0.00083361 |   0.0 |  0.04
+Modify  | 1.7861     | 1.7926     | 1.8        |   0.4 | 93.16
+Other   |            | 0.03026    |            |       |  1.57
+
+Nlocal:           5071 ave        5096 max        5051 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+Nghost:             44 ave          51 max          40 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 500
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
+
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip #tstat yes
+
+#dump           1 all custom 500 dump2.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.0002 units box remap v
+
+run             30000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.02
+  SRD max distance & max velocity = 0.08 40
+  SRD grid counts: 288 288 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
+  SRD per actual grid cell = 0.26976265
+  SRD viscosity = 1.0312189
+  big/SRD mass density ratio = 20.672578
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 12.826666 40
+  ave/max big velocity = 0.53469722 1.7415554
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 44 44 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton/tri
+      stencil: half/multi/2d/tri
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 17.6 | 17.6 | 17.61 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+     10000   1.0416233      0              0.0005972922   0.0041426543   0              0.210074       0.016213064  
+     11000   1.0366852      1.0236717      0.00066926382  0.004404743    0              0.22336452     0.097686059  
+     12000   1.028695       1.0023004      0.00065323121  0.0043971164   0              0.22297777     0.30007875   
+     13000   1.0223214      1.0296267      0.00060201395  0.0041815724   0              0.21204754     0.17307062   
+     14000   1.0210601      1.0092227      0.00057020066  0.0041936718   0              0.2126611      0.13379405   
+     15000   1.0169223      1.003359       0.00060818329  0.0046120335   0              0.23387622     0.39144341   
+     16000   1.012222       0.99937463     0.00060471571  0.004533278    0              0.22988253     0.16026051   
+     17000   1.0087993      0.98937449     0.00061843646  0.0048888197   0              0.24791205     0.095507016  
+     18000   1.0030288      0.94092316     0.00054252694  0.0046740839   0              0.2370228     -0.070838649  
+     19000   1.0010739      0.99759814     0.00054041829  0.0045481798   0              0.2306382      0.1944996    
+     20000   1.004189       1.0157285      0.00053330893  0.0044999261   0              0.22819125     0.14452619   
+     21000   0.99601133     1.003771       0.00053282188  0.0048954851   0              0.24825005     0.20196263   
+     22000   0.99445408     1.0163465      0.00059954941  0.0051668276   0              0.26200983     0.21332194   
+     23000   0.99663947     0.94920707     0.00057729723  0.0051052499   0              0.25888722     0.19282224   
+     24000   0.99500015     1.0021742      0.00064312956  0.0053430656   0              0.27094686     0.18044164   
+     25000   0.99388189     0.98446723     0.00060150964  0.0054017824   0              0.27392438     0.18844037   
+     26000   0.99632932     0.94670024     0.00052479857  0.004905147    0              0.24874        0.17961314   
+     27000   0.99112962     1.0247118      0.00053159824  0.004752248    0              0.2409865      0.12037737   
+     28000   0.98887153     0.97734068     0.00052255365  0.0050199491   0              0.25456162     0.29110866   
+     29000   0.98938025     0.99467239     0.00053095044  0.0050303107   0              0.25508706     0.59776339   
+     30000   0.99081592     0.98822122     0.00056693985  0.0052452228   0              0.26598525     0.0150843    
+     31000   0.99050903     1.0184912      0.00056742049  0.0056515686   0              0.28659104     0.07877756   
+     32000   0.98929926     0.99257634     0.00058111732  0.005740055    0              0.29107819     0.19146041   
+     33000   0.98698723     0.94872564     0.00056547335  0.0057628447   0              0.29223385     0.076755599  
+     34000   0.98967998     0.98777081     0.00056045905  0.0055645603   0              0.28217885     0.095025284  
+     35000   0.98777734     0.95746323     0.00050104756  0.0055630681  -4.7847642e-05  0.28210318     0.25667997   
+     36000   0.98661597     0.98801246     0.00047074618  0.0054500805  -5.8956193e-05  0.27637358     0.18221607   
+     37000   0.98390111     0.9837894      0.00044581144  0.0054703357  -7.4197741e-05  0.27740072     0.11959303   
+     38000   0.98092646     1.0142057      0.0004945556   0.0056372628  -8.6736668e-05  0.2858656      0.017325263  
+     39000   0.98125957     0.94219822     0.00059691168  0.0060914156  -9.9726556e-05  0.30889569     0.0081217281 
+     40000   0.98362942     0.9649582      0.00062286697  0.0063736358  -0.00010700337  0.32320707     0.293121     
+Loop time of 5.08621 on 4 procs for 30000 steps with 20284 atoms
+
+Performance: 50961.296 tau/day, 5898.298 timesteps/s, 119.641 Matom-step/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.084321   | 0.084948   | 0.086233   |   0.3 |  1.67
+Neigh   | 0.027521   | 0.029247   | 0.030632   |   0.7 |  0.58
+Comm    | 0.19101    | 0.20262    | 0.2068     |   1.5 |  3.98
+Output  | 0.0019581  | 0.0020369  | 0.0022544  |   0.3 |  0.04
+Modify  | 4.681      | 4.6884     | 4.7051     |   0.4 | 92.18
+Other   |            | 0.07891    |            |       |  1.55
+
+Nlocal:           5071 ave        5197 max        4951 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:             44 ave          50 max          41 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:           5.75 ave          12 max           0 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+
+Total # of neighbors = 23
+Ave neighs/atom = 0.0011338986
+Neighbor list builds = 1500
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8 b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8
new file mode 100644
index 0000000000..13b28fce8e
--- /dev/null
+++ b/examples/ASPHERE/line/log.21Sep24.line.srd.g++.8
@@ -0,0 +1,323 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-296-g061c80104a-modified)
+  using 1 OpenMP thread(s) per MPI task
+# Aspherical shear demo - 2d line boxes, solvated by SRD particles
+
+units           lj
+atom_style      line
+atom_modify     first big
+dimension       2
+
+read_data       data.line.srd
+Reading data file ...
+  orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  4 by 2 by 1 MPI processor grid
+  reading atoms ...
+  400 atoms
+  400 lines
+  read_data CPU = 0.002 seconds
+
+# add small particles as hi density lattice
+
+lattice         sq 0.4
+Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
+region          plane block INF INF INF INF -0.001 0.001
+lattice         sq 10.0
+Lattice spacing in x,y,z = 0.31622777 0.31622777 0.31622777
+create_atoms    2 region plane
+Created 33489 atoms
+  using lattice units in orthogonal box = (-28.796757 -28.796757 -0.5) to (28.796757 28.796757 0.5)
+  create_atoms CPU = 0.001 seconds
+
+group           big type 1
+400 atoms in group big
+group           small type 2
+33489 atoms in group small
+set             group small mass 0.01
+Setting atom values ...
+  33489 settings made for mass
+
+# delete overlaps
+# must set 1-2 cutoff to non-zero value
+
+pair_style      lj/cut  1.5
+pair_coeff      1 1 1.0 1.0
+pair_coeff      2 2 0.0 1.0 0.0
+pair_coeff      1 2 1.0 1.0
+
+delete_atoms    overlap 1.5 small big
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.8
+  ghost atom cutoff = 1.8
+  binsize = 0.9, bins = 64 64 2
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:313)
+Deleted 13605 atoms, new total = 20284
+
+# SRD run
+
+reset_timestep  0
+
+velocity        small create 1.44 87287 loop geom
+
+neighbor        0.8 multi
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude molecule/intra big include big
+
+comm_modify     mode multi group big vel yes
+neigh_modify    include big
+
+# no pairwise interactions with small particles
+
+pair_style      line/lj 2.5
+pair_coeff      1 1 1.0  1.0 1.0 1.0 2.5
+pair_coeff      2 2 0.0  0.0 0.0 1.0 0.0
+pair_coeff      1 2 1.0  0.2 1.0 0.2 2.5
+
+# use fix SRD to push small particles out from inside big ones
+# if comment out, big particles won't see SRD particles
+
+timestep        0.0002
+
+fix             1 big rigid molecule
+  100 rigid bodies with 400 atoms
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip
+
+fix             3 all deform 1 x scale 1.25 y scale 1.25
+fix             4 all enforce2d
+
+# diagnostics
+
+compute         tsmall small temp/deform
+compute         tbig big temp
+variable        pebig equal pe*atoms/count(big)
+variable        ebig equal etotal*atoms/count(big)
+
+compute_modify  tbig extra/dof -350
+
+compute         1 big erotate/asphere
+compute         2 all ke
+compute         3 all pe
+variable        toteng equal (c_1+c_2+c_3)/atoms
+
+thermo          1000
+thermo_style    custom step c_tsmall f_2[9] c_1 etotal                 v_pebig v_ebig press
+thermo_modify   temp tbig
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:533)
+
+compute         10 big property/atom end1x end1y end2x end2y
+
+#dump           1 all custom 500 dump1.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump1.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+run             10000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
+
+@Article{Gissinger24,
+ author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
+ title = {Type Label Framework for Bonded Force Fields in LAMMPS},
+ journal = {J. Phys. Chem. B},
+ year =    2024,
+ volume =  128,
+ number =  13,
+ pages =   {3282–-3297}
+}
+
+- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
+
+@Article{Intveld08,
+ author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comput.\ Phys.\ Commut.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
+@article{Shire2020,
+ author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
+ title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
+          Detection Applied to Investigate the Quasi-Static Limit},
+ journal = {Computational Particle Mechanics},
+ year = {2020}
+@article{Monti2022,
+ author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava, 
+           Ishan and Silbert, Leonardo E. and Grest, Gary S. 
+           and Lechman, Jeremy B.},
+ title = {Large-scale frictionless jamming with power-law particle 
+          size distributions},
+ journal = {Phys. Rev. E},
+ volume = {106}
+ issue = {3}
+ year = {2022}
+}
+
+- fix srd command: doi:10.1063/1.3419070
+
+@Article{Petersen10,
+ author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and
+ G. S. Grest and in 't Veld, P. J. and P. R. Schunk},
+ title =   {Mesoscale Hydrodynamics via Stochastic Rotation
+    Dynamics: Comparison with {L}ennard-{J}ones Fluid},
+ journal = {J.~Chem.\ Phys.},
+ year =    2010,
+ volume =  132,
+ pages =   174106
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using compute temp/deform with inconsistent fix deform remap option (src/compute_temp_deform.cpp:71)
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.04
+  SRD max distance & max velocity = 0.16 40
+  SRD grid counts: 230 230 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.25040659 0.25040659 1
+  SRD per actual grid cell = 0.45503978
+  SRD viscosity = 1.0732692
+  big/SRD mass density ratio = 12.298053
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 0
+  ave/max small velocity = 15.906001 29.105426
+  ave/max big velocity = 0 0
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 35 35 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton
+      stencil: half/multi/2d
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 9.752 | 9.762 | 9.781 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+         0   1.4809886      0              0              0              0              0              0            
+      1000   1.2265081      1.1522909      0.00027866069  0.0022427232   0              0.1137285      0.58262976   
+      2000   1.1757141      1.1251323      0.00040597152  0.003287261    0              0.16669701     0.27109853   
+      3000   1.126304       1.0646585      0.00050542958  0.0040748897   0              0.20663766     0.36959653   
+      4000   1.1140297      1.0761435      0.00060430927  0.0052863645   0              0.26807154     0.35099205   
+      5000   1.0823307      1.0256814      0.00066557681  0.0051213284   0              0.25970256     0.28491631   
+      6000   1.0656188      1.0387091      0.00066454105  0.005213537    0              0.26437846     0.2150581    
+      7000   1.0600108      1.0099931      0.0007238719   0.005470459    0              0.27740698     0.21846568   
+      8000   1.0464374      1.0049819      0.00061068366  0.0053702582   0              0.27232579     0.1326171    
+      9000   1.0381097      1.0126049      0.00057318728  0.0055976321   0              0.28385592     0.16797796   
+     10000   1.0312982      1.0018962      0.00050597007  0.0051153126   0              0.2593975      0.15281043   
+Loop time of 1.2997 on 8 procs for 10000 steps with 20284 atoms
+
+Performance: 132953.355 tau/day, 7694.060 timesteps/s, 156.066 Matom-step/s
+96.7% CPU use with 8 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.01406    | 0.014495   | 0.01532    |   0.3 |  1.12
+Neigh   | 0.0051916  | 0.0053424  | 0.0054386  |   0.1 |  0.41
+Comm    | 0.062053   | 0.065305   | 0.069014   |   0.9 |  5.02
+Output  | 0.00062289 | 0.00065254 | 0.00077243 |   0.0 |  0.05
+Modify  | 1.169      | 1.178      | 1.1905     |   0.6 | 90.64
+Other   |            | 0.03589    |            |       |  2.76
+
+Nlocal:         2535.5 ave        2637 max        2476 min
+Histogram: 1 3 1 1 0 0 0 0 1 1
+Nghost:         31.125 ave          42 max          25 min
+Histogram: 3 0 1 2 0 0 0 0 1 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 8 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 500
+Dangerous builds = 0
+
+#undump          1
+#undump          2
+unfix           3
+
+change_box      all triclinic
+Changing box ...
+  triclinic box = (-35.995947 -35.995947 -0.5) to (35.995947 35.995947 0.5) with tilt (0 0 0)
+
+fix             2 small srd 20 big 1.0 0.25 49894                 search 0.2 cubic warn 0.0001 shift yes 49829                 overlap yes collision noslip #tstat yes
+
+#dump           1 all custom 500 dump2.atom.srd id type x y z ix iy iz
+#dump           2 all custom 500 dump2.line.srd id type #               c_10[1] c_10[2] c_10[3] c_10[4]
+
+fix             3 all deform 1 xy erate 0.0002 units box remap v
+
+run             40000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+WARNING: Using fix srd with box deformation but no SRD thermostat (src/SRD/fix_srd.cpp:405)
+SRD info:
+  SRD/big particles = 19884 400
+  big particle diameter max/min = 1.9988171 0.50330564
+  SRD temperature & lamda = 1 0.04
+  SRD max distance & max velocity = 0.16 40
+  SRD grid counts: 288 288 1
+  SRD grid size: request, actual (xyz) = 0.25, 0.24997185 0.24997185 1
+  SRD per actual grid cell = 0.26976265
+  SRD viscosity = 1.5799049
+  big/SRD mass density ratio = 20.672578
+WARNING: SRD bin size for fix srd differs from user request (src/SRD/fix_srd.cpp:2809)
+WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2830)
+  # of rescaled SRD velocities = 1
+  ave/max small velocity = 12.481632 40
+  ave/max big velocity = 0.58815233 1.5489134
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3
+  ghost atom cutoff = 3.3
+  binsize = 1.65, bins = 44 44 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair line/lj, perpetual
+      attributes: half, newton on
+      pair build: half/multi/atomonly/newton/tri
+      stencil: half/multi/2d/tri
+      bin: multi
+Per MPI rank memory allocation (min/avg/max) = 11.95 | 11.95 | 11.95 Mbytes
+   Step        c_tsmall        f_2[9]          c_1           TotEng        v_pebig         v_ebig         Press     
+     10000   0.98889306     0              0.00050595647  0.0051153289   0              0.25939833     0.020019811  
+     11000   0.98995417     0.99721412     0.0005166709   0.0054320552   0              0.27545952     0.03376188   
+     12000   0.99401168     0.95502319     0.00053659416  0.0054974426   0              0.27877531     0.056856034  
+     13000   0.98790692     0.96488357     0.00061076364  0.0053196554   0              0.26975972     0.2677228    
+     14000   0.98939233     0.98809694     0.00052317779  0.0050536922   0              0.25627273     0.20381427   
+     15000   0.99046365     0.97048828     0.00056914402  0.0053274908   0              0.27015706     0.082163088  
+     16000   0.99743447     1.0111983      0.00053706165  0.0048068384   0              0.24375478     0.06429569   
+     17000   0.99622359     1.0124982      0.0005905197   0.0055966416  -7.4541903e-05  0.2838057      0.25418037   
+     18000   0.99283929     0.99581721     0.00061730878  0.0059098964  -0.00014754106  0.29969084     0.12701702   
+     19000   0.99175517     1.0115581      0.0005128714   0.0059214809  -0.00046203987  0.30027829     0.2640506    
+     20000   0.98895811     0.97731528     0.00052294314  0.0055670021  -0.0016029702   0.28230268     0.26239209   
+     21000   0.98904093     0.98120258     0.00054169978  0.0052762731  -0.0026834879   0.26755981     0.15432481   
+     22000   0.98773149     0.99217218     0.00056091602  0.0052754729  -0.0044093345   0.26751923     0.2208051    
+     23000   0.98802862     0.96564549     0.00062226338  0.0053263454  -0.008790914    0.27009898     0.18058977   
+     24000   0.98754002     1.024015       0.00057178953  0.0054083382  -0.0094859317   0.27425683     0.01598147   
+     25000   0.98656341     0.94647246     0.00066215791  0.0053555849  -0.014877058    0.27158171     0.28794628   
+     26000   0.98750471     1.0077626      0.00058955769  0.0057081639  -0.013151869    0.28946099     0.20814911   
+     27
\ No newline at end of file
diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c
index c8a38c21e4..5b1308a5cc 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.c
+++ b/examples/COUPLE/plugin/liblammpsplugin.c
@@ -81,6 +81,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(python_finalize);
 
   ADDSYM(error);
+  ADDSYM(expand);
 
   ADDSYM(file);
   ADDSYM(command);
diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h
index b444f75215..b2df98d630 100644
--- a/examples/COUPLE/plugin/liblammpsplugin.h
+++ b/examples/COUPLE/plugin/liblammpsplugin.h
@@ -126,6 +126,7 @@ struct _liblammpsplugin {
   void (*python_finalize)();
 
   void (*error)(void *, int, const char *);
+  char *(*expand)(void *, const char *);
 
   void (*file)(void *, const char *);
   char *(*command)(void *, const char *);
diff --git a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.1 b/examples/meam/msmeam/log.27Sep2024.msmeam.g++.1
similarity index 79%
rename from examples/meam/msmeam/log.1Mar2024.msmeam.g++.1
rename to examples/meam/msmeam/log.27Sep2024.msmeam.g++.1
index 70fbbdd89c..2fcb9f559d 100644
--- a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.1
+++ b/examples/meam/msmeam/log.27Sep2024.msmeam.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-182-g93942f2013-modified)
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-372-g51d104975a)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Test of MEAM potential for HGa
@@ -67,7 +67,7 @@ Created 1 atoms
 variable        teng equal "c_eatoms"
 compute pot_energy all pe/atom
 compute stress all stress/atom NULL
-# dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
+dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
 run     1
 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
 Neighbor list info ...
@@ -89,22 +89,22 @@ Neighbor list info ...
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 8.587 | 8.587 | 8.587 Mbytes
    Step          Temp          TotEng         Press           Pxx            Pyy            Pzz            Pxy            Pxz            Pyz             Lx             Ly             Lz           Volume        c_eatoms   
-         0   0              15.433079      491354.7       838670.96      635393.15      0              80195.797      0              0              8              8              8              512            15.433079    
-         1   0              15.433079      491354.7       838670.96      635393.15      0              80195.797      0              0              8              8              8              512            15.433079    
-Loop time of 4.4446e-05 on 1 procs for 1 steps with 3 atoms
+         0   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
+         1   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
+Loop time of 0.000144827 on 1 procs for 1 steps with 3 atoms
 
-Performance: 1943.932 ns/day, 0.012 hours/ns, 22499.213 timesteps/s, 67.498 katom-step/s
-31.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 596.574 ns/day, 0.040 hours/ns, 6904.790 timesteps/s, 20.714 katom-step/s
+21.4% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.9908e-05 | 2.9908e-05 | 2.9908e-05 |   0.0 | 67.29
+Pair    | 9.2136e-05 | 9.2136e-05 | 9.2136e-05 |   0.0 | 63.62
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.033e-06  | 1.033e-06  | 1.033e-06  |   0.0 |  2.32
-Output  | 9.347e-06  | 9.347e-06  | 9.347e-06  |   0.0 | 21.03
-Modify  | 2.02e-07   | 2.02e-07   | 2.02e-07   |   0.0 |  0.45
-Other   |            | 3.956e-06  |            |       |  8.90
+Comm    | 4.389e-06  | 4.389e-06  | 4.389e-06  |   0.0 |  3.03
+Output  | 3.9556e-05 | 3.9556e-05 | 3.9556e-05 |   0.0 | 27.31
+Modify  | 9.92e-07   | 9.92e-07   | 9.92e-07   |   0.0 |  0.68
+Other   |            | 7.754e-06  |            |       |  5.35
 
 Nlocal:              3 ave           3 max           3 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.4 b/examples/meam/msmeam/log.27Sep2024.msmeam.g++.4
similarity index 79%
rename from examples/meam/msmeam/log.1Mar2024.msmeam.g++.4
rename to examples/meam/msmeam/log.27Sep2024.msmeam.g++.4
index 6951a64945..120e3fa070 100644
--- a/examples/meam/msmeam/log.1Mar2024.msmeam.g++.4
+++ b/examples/meam/msmeam/log.27Sep2024.msmeam.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-182-g93942f2013-modified)
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-372-g51d104975a)
 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
   using 1 OpenMP thread(s) per MPI task
 # Test of MEAM potential for HGa
@@ -67,7 +67,7 @@ Created 1 atoms
 variable        teng equal "c_eatoms"
 compute pot_energy all pe/atom
 compute stress all stress/atom NULL
-# dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
+dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
 run     1
 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
 Neighbor list info ...
@@ -89,22 +89,22 @@ Neighbor list info ...
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 7.965 | 8.123 | 8.594 Mbytes
    Step          Temp          TotEng         Press           Pxx            Pyy            Pzz            Pxy            Pxz            Pyz             Lx             Ly             Lz           Volume        c_eatoms   
-         0   0              15.433079      491354.7       838670.96      635393.15      0              80195.797      0              0              8              8              8              512            15.433079    
-         1   0              15.433079      491354.7       838670.96      635393.15      0              80195.797      0              0              8              8              8              512            15.433079    
-Loop time of 8.70645e-05 on 4 procs for 1 steps with 3 atoms
+         0   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
+         1   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
+Loop time of 0.000328503 on 4 procs for 1 steps with 3 atoms
 
-Performance: 992.368 ns/day, 0.024 hours/ns, 11485.738 timesteps/s, 34.457 katom-step/s
-29.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 263.011 ns/day, 0.091 hours/ns, 3044.110 timesteps/s, 9.132 katom-step/s
+75.3% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.3957e-05 | 4.67e-05   | 5.1056e-05 |   0.0 | 53.64
+Pair    | 0.0001419  | 0.0001471  | 0.00015891 |   0.0 | 44.78
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.105e-05  | 1.3822e-05 | 1.7033e-05 |   0.0 | 15.88
-Output  | 1.5765e-05 | 1.9045e-05 | 2.5216e-05 |   0.0 | 21.87
-Modify  | 2.58e-07   | 3.465e-07  | 3.81e-07   |   0.0 |  0.40
-Other   |            | 7.151e-06  |            |       |  8.21
+Comm    | 2.2092e-05 | 2.8424e-05 | 3.667e-05  |   0.0 |  8.65
+Output  | 8.6275e-05 | 0.00010558 | 0.0001422  |   0.0 | 32.14
+Modify  | 1.093e-06  | 2.4148e-06 | 5.651e-06  |   0.0 |  0.74
+Other   |            | 4.498e-05  |            |       | 13.69
 
 Nlocal:           0.75 ave           3 max           0 min
 Histogram: 3 0 0 0 0 0 0 0 0 1
diff --git a/examples/nemd/in.nemd b/examples/nemd/in.nemd
index af3e4bed82..fb66e3fd3d 100644
--- a/examples/nemd/in.nemd
+++ b/examples/nemd/in.nemd
@@ -1,37 +1,37 @@
 # 2d NEMD simulation
 
-units		lj
-atom_style	atomic
-dimension	2
+units           lj
+atom_style      atomic
+dimension       2
 
-lattice		sq2 0.8442
-region		box prism 0 10 0 8 -0.5 0.5 0 0 0
-create_box	2 box
-create_atoms	1 box
-mass		* 1.0
+lattice         sq2 0.8442
+region          box prism 0 10 0 8 -0.5 0.5 0 0 0
+create_box      2 box
+create_atoms    1 box
+mass            * 1.0
 
-velocity	all create 1.44 87287 loop geom
+velocity        all create 1.44 87287 loop geom
 
-region		slice block 4 6 INF INF INF INF
-set		region slice type 2
+region          slice block 4 6 INF INF INF INF
+set             region slice type 2
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 1.0
+pair_style      lj/cut 4.0
+pair_coeff      * * 1.0 1.0
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1
 
-fix		1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
-fix		2 all deform 1 xy erate 0.01 remap v
+fix             1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
+fix             2 all deform 1 xy erate 0.01 remap v
 
-#dump		1 all custom 5000 dump.nemd id type x y z
+#dump           1 all custom 500 dump.nemd id type x y z
 
-#dump		2 all image 1000 image.*.jpg type type adiam 1.2
-#dump_modify	2 pad 5
+#dump           2 all image 100 image.*.jpg type type adiam 1.2
+#dump_modify    2 pad 5
 
-#dump		3 all movie 1000 movie.mpg type type adiam 1.2
-#dump_modify	3 pad 5
+#dump           3 all movie 100 movie.mpg type type adiam 1.2
+#dump_modify    3 pad 5
 
-thermo		1000
+thermo          50
 
-run		50000
+run             1000
diff --git a/examples/nemd/log.27Nov18.nemd.g++.1 b/examples/nemd/log.27Nov18.nemd.g++.1
deleted file mode 100644
index c0989db969..0000000000
--- a/examples/nemd/log.27Nov18.nemd.g++.1
+++ /dev/null
@@ -1,137 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d NEMD simulation
-
-units		lj
-atom_style	atomic
-dimension	2
-
-lattice		sq2 0.8442
-Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
-region		box prism 0 10 0 8 -0.5 0.5 0 0 0
-create_box	2 box
-Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 160 atoms
-  Time spent = 0.000332355 secs
-mass		* 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-region		slice block 4 6 INF INF INF INF
-set		region slice type 2
-  40 settings made for type
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 1.0
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1
-
-fix		1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
-fix		2 all deform 1 xy erate 0.01 remap v
-
-#dump		1 all custom 5000 dump.nemd id type x y z
-
-#dump		2 all image 1000 image.*.jpg type type adiam 1.2
-#dump_modify	2 pad 5
-
-#dump		3 all movie 1000 movie.mpg type type adiam 1.2
-#dump_modify	3 pad 5
-
-thermo		1000
-
-run		50000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.3
-  ghost atom cutoff = 1.3
-  binsize = 0.65, bins = 24 19 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton/tri
-      stencil: half/bin/2d/newton/tri
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0         1.44            0            0        1.431    1.2080502    189.52855 
-    1000    1.1326992   0.25863754            0    1.3842573    6.0588079    189.52855 
-    2000   0.99104643   0.37634349            0    1.3611959    7.8993387    189.52855 
-    3000    1.0749743   0.21908728            0    1.2873429    6.2659517    189.52855 
-    4000    1.0986742   0.27147022            0    1.3632777    5.8778262    189.52855 
-    5000     1.071838   0.23413372            0    1.2992728    5.9120887    189.52855 
-    6000    1.0013194   0.26923671            0    1.2642979    6.2802759    189.52855 
-    7000   0.94110685    0.3224557            0    1.2576806    6.1864166    189.52855 
-    8000   0.97391513   0.28793383            0     1.255762    6.5071893    189.52855 
-    9000   0.95346063   0.31050593            0    1.2580074    6.3321512    189.52855 
-   10000   0.96236447   0.26298203            0    1.2193317    6.4083918    189.52855 
-   11000    0.9511149   0.27571527            0    1.2208857    6.0949768    189.52855 
-   12000    1.0186935   0.18134918            0    1.1936758    5.1269128    189.52855 
-   13000   0.96350682   0.23171507            0       1.1892    5.7367267    189.52855 
-   14000   0.94740402   0.27357945            0    1.2150622    6.0156532    189.52855 
-   15000   0.87951545   0.27745111            0    1.1514696     6.297405    189.52855 
-   16000   0.93216196   0.27020559            0    1.1965415    6.6188833    189.52855 
-   17000   0.94109936   0.24756193            0    1.1827794    5.8993088    189.52855 
-   18000   0.97325239   0.27996398            0    1.2471335    6.1486561    189.52855 
-   19000    1.0494686   0.27132686            0    1.3142363    6.6757065    189.52855 
-   20000    1.0391862   0.25195457            0    1.2846459     6.143235    189.52855 
-   21000   0.96407137   0.27359166            0    1.2316376    5.9577116    189.52855 
-   22000   0.97954534   0.31920255            0    1.2926257    6.5320163    189.52855 
-   23000   0.97585473   0.24154424            0    1.2112999    6.0839179    189.52855 
-   24000    1.0522109    0.1646952            0    1.2103298    5.0388687    189.52855 
-   25000   0.93707172   0.25655806            0    1.1877731     5.819887    189.52855 
-   26000   0.89798775   0.26629627            0    1.1586716    6.0393558    189.52855 
-   27000   0.93259926   0.24542428            0    1.1721948    5.3560986    189.52855 
-   28000    0.8428223   0.20784302            0    1.0453977     4.956911    189.52855 
-   29000   0.81653505   0.21924932            0     1.030681     5.271501    189.52855 
-   30000   0.90157811   0.15070734            0    1.0466506     4.476142    189.52855 
-   31000   0.86580039   0.21115151            0    1.0715407    5.0056915    189.52855 
-   32000   0.89768096   0.28377249            0    1.1758429    5.8449711    189.52855 
-   33000    1.0504011   0.29009694            0     1.333933    6.1319155    189.52855 
-   34000    1.2009765   0.19137934            0    1.3848498    4.9643885    189.52855 
-   35000     1.208705   0.27071222            0    1.4718628    6.2162389    189.52855 
-   36000    1.2211309   0.28389521            0     1.497394    6.5090715    189.52855 
-   37000    1.1384381   0.42795547            0    1.5592783    8.5129272    189.52855 
-   38000    1.2198334   0.34335732            0    1.5555668    7.2940883    189.52855 
-   39000    1.1562045   0.35783089            0    1.5068091     7.340999    189.52855 
-   40000    1.2145924   0.28410558            0    1.4911068     6.234986    189.52855 
-   41000    1.1240878   0.34663237            0    1.4636946    7.1720193    189.52855 
-   42000    1.2491422   0.26815889            0     1.509494    6.1390803    189.52855 
-   43000    1.1387564   0.33755832            0    1.4691975    7.0577597    189.52855 
-   44000    1.0031598    0.4081807            0    1.4050708    8.2732113    189.52855 
-   45000    1.0166213   0.29131017            0    1.3015776    6.1907807    189.52855 
-   46000   0.96251302   0.31483519            0    1.2713325    6.6987235    189.52855 
-   47000   0.89809294   0.30909884            0    1.2015787    6.3997583    189.52855 
-   48000   0.86736217   0.31917648            0    1.1811176    7.1584774    189.52855 
-   49000   0.91979053   0.21099403            0    1.1250359    5.4968259    189.52855 
-   50000   0.87079959   0.24059333            0    1.1059504    5.6039305    189.52855 
-Loop time of 1.54353 on 1 procs for 50000 steps with 160 atoms
-
-Performance: 13993916.675 tau/day, 32393.326 timesteps/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.20172    | 0.20172    | 0.20172    |   0.0 | 13.07
-Neigh   | 0.16634    | 0.16634    | 0.16634    |   0.0 | 10.78
-Comm    | 0.068928   | 0.068928   | 0.068928   |   0.0 |  4.47
-Output  | 0.00059891 | 0.00059891 | 0.00059891 |   0.0 |  0.04
-Modify  | 1.0123     | 1.0123     | 1.0123     |   0.0 | 65.59
-Other   |            | 0.09361    |            |       |  6.06
-
-Nlocal:    160 ave 160 max 160 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    73 ave 73 max 73 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    353 ave 353 max 353 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 353
-Ave neighs/atom = 2.20625
-Neighbor list builds = 5273
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/nemd/log.27Nov18.nemd.g++.4 b/examples/nemd/log.27Nov18.nemd.g++.4
deleted file mode 100644
index 68543882b7..0000000000
--- a/examples/nemd/log.27Nov18.nemd.g++.4
+++ /dev/null
@@ -1,137 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d NEMD simulation
-
-units		lj
-atom_style	atomic
-dimension	2
-
-lattice		sq2 0.8442
-Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
-region		box prism 0 10 0 8 -0.5 0.5 0 0 0
-create_box	2 box
-Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
-  2 by 2 by 1 MPI processor grid
-create_atoms	1 box
-Created 160 atoms
-  Time spent = 0.000308275 secs
-mass		* 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-region		slice block 4 6 INF INF INF INF
-set		region slice type 2
-  40 settings made for type
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 1.0
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1
-
-fix		1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
-fix		2 all deform 1 xy erate 0.01 remap v
-
-#dump		1 all custom 5000 dump.nemd id type x y z
-
-#dump		2 all image 1000 image.*.jpg type type adiam 1.2
-#dump_modify	2 pad 5
-
-#dump		3 all movie 1000 movie.mpg type type adiam 1.2
-#dump_modify	3 pad 5
-
-thermo		1000
-
-run		50000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 1.3
-  ghost atom cutoff = 1.3
-  binsize = 0.65, bins = 24 19 3
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton/tri
-      stencil: half/bin/2d/newton/tri
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0         1.44            0            0        1.431    1.2080502    189.52855 
-    1000    1.1682693   0.24486562            0    1.4058332    5.8092954    189.52855 
-    2000    1.0928734   0.27609364            0    1.3621366    6.2237017    189.52855 
-    3000      1.09088   0.24816112            0    1.3322231    5.7001547    189.52855 
-    4000    1.0110684   0.29868377            0     1.303433    7.3312319    189.52855 
-    5000   0.91033678   0.28330698            0    1.1879542    6.1840352    189.52855 
-    6000   0.93416074   0.22661127            0    1.1549335    5.3619735    189.52855 
-    7000   0.93305734   0.19203739            0    1.1192631    5.2497547    189.52855 
-    8000   0.88944438   0.19421381            0    1.0780992    4.9733446    189.52855 
-    9000   0.86949257   0.21207681            0    1.0761351    5.4687076    189.52855 
-   10000   0.80088203   0.24071142            0    1.0365879     5.334545    189.52855 
-   11000   0.88899727   0.19972767            0    1.0831687    4.8832207    189.52855 
-   12000   0.93045817   0.17883252            0    1.1034753    4.9081709    189.52855 
-   13000    0.9724196   0.19089684            0    1.1572388    5.3460903    189.52855 
-   14000   0.93902186   0.25513773            0    1.1882907    6.3338337    189.52855 
-   15000   0.91879903   0.31605547            0     1.229112    6.2085671    189.52855 
-   16000    0.9860058   0.26863362            0    1.2484769     6.514688    189.52855 
-   17000    1.0354756   0.23445357            0    1.2634574    6.1519296    189.52855 
-   18000    1.0244774   0.27511827            0    1.2931927    6.2230002    189.52855 
-   19000    1.1581216   0.21558936            0    1.3664727    5.5458237    189.52855 
-   20000    1.0552168   0.29344488            0    1.3420666    6.4880315    189.52855 
-   21000   0.97925435   0.31583414            0    1.2889681    6.7584093    189.52855 
-   22000    1.0112494   0.26246834            0    1.2673974    5.4112008    189.52855 
-   23000    1.0463332   0.26049752            0    1.3002911    6.1359606    189.52855 
-   24000    1.1130319   0.19848564            0    1.3045611    5.7088487    189.52855 
-   25000    1.0355662   0.28048951            0    1.3095834    6.4596476    189.52855 
-   26000    1.0823932   0.21784218            0    1.2934704     5.106334    189.52855 
-   27000   0.99719525   0.32679678            0    1.3177596    6.7399277    189.52855 
-   28000    1.0665868   0.25002709            0    1.3099477    6.2732557    189.52855 
-   29000    1.0312798   0.30650087            0    1.3313351    7.0581024    189.52855 
-   30000    1.0388277   0.29812912            0    1.3304641    6.2533028    189.52855 
-   31000    1.0461658   0.21344416            0    1.2530714    5.3631154    189.52855 
-   32000    1.0233681   0.27545017            0    1.2924222    5.9612896    189.52855 
-   33000    1.1353086   0.20278244            0    1.3309953    5.7619128    189.52855 
-   34000    1.0374791   0.29661216            0     1.327607    6.5124409    189.52855 
-   35000    1.0752783   0.21684443            0    1.2854022    5.4759171    189.52855 
-   36000    1.0383445   0.27068641            0    1.3025412    6.8367218    189.52855 
-   37000   0.97341144   0.24034988            0    1.2076775    6.1335996    189.52855 
-   38000    0.9285918    0.2737544            0    1.1965425    5.8750327    189.52855 
-   39000   0.84869423   0.30079207            0     1.144182    6.8909326    189.52855 
-   40000   0.88237131   0.26049171            0    1.1373482    6.3932981    189.52855 
-   41000   0.90368591   0.21064132            0    1.1086792    5.5627232    189.52855 
-   42000   0.93436749   0.20367569            0    1.1322034    5.1420052    189.52855 
-   43000   0.91378588   0.26155533            0      1.16963     6.366756    189.52855 
-   44000   0.91673608   0.25967314            0    1.1706796    6.0846334    189.52855 
-   45000    1.0233334   0.25463562            0    1.2715732    6.0924255    189.52855 
-   46000   0.96184729   0.35422095            0    1.3100567    7.0249175    189.52855 
-   47000     1.134079   0.26196034            0    1.3889514    6.3476756    189.52855 
-   48000    1.0552136     0.303812            0    1.3524305    6.6968927    189.52855 
-   49000    1.1282184    0.2100955            0    1.3312626    5.8658659    189.52855 
-   50000    1.0493816   0.31540438            0    1.3582274    6.6348173    189.52855 
-Loop time of 1.09903 on 4 procs for 50000 steps with 160 atoms
-
-Performance: 19653623.953 tau/day, 45494.500 timesteps/s
-94.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.057854   | 0.05974    | 0.062726   |   0.7 |  5.44
-Neigh   | 0.047791   | 0.049863   | 0.054819   |   1.3 |  4.54
-Comm    | 0.3581     | 0.38553    | 0.39784    |   2.6 | 35.08
-Output  | 0.001116   | 0.0014414  | 0.0023859  |   1.4 |  0.13
-Modify  | 0.41102    | 0.42642    | 0.4493     |   2.3 | 38.80
-Other   |            | 0.176      |            |       | 16.02
-
-Nlocal:    40 ave 42 max 39 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Nghost:    36.5 ave 37 max 36 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    87.5 ave 94 max 81 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 350
-Ave neighs/atom = 2.1875
-Neighbor list builds = 5276
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/nemd/log.30Sep24.g++.1 b/examples/nemd/log.30Sep24.g++.1
new file mode 100644
index 0000000000..161b165a09
--- /dev/null
+++ b/examples/nemd/log.30Sep24.g++.1
@@ -0,0 +1,111 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-394-g75f86a68a7-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d NEMD simulation
+
+units           lj
+atom_style      atomic
+dimension       2
+
+lattice         sq2 0.8442
+Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
+region          box prism 0 10 0 8 -0.5 0.5 0 0 0
+create_box      2 box
+Created triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 160 atoms
+  using lattice units in triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+velocity        all create 1.44 87287 loop geom
+
+region          slice block 4 6 INF INF INF INF
+set             region slice type 2
+Setting atom values ...
+  40 settings made for type
+
+pair_style      lj/cut 4.0
+pair_coeff      * * 1.0 1.0
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1
+
+fix             1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
+fix             2 all deform 1 xy erate 0.01 remap v
+
+#dump           1 all custom 500 dump.nemd id type x y z
+
+#dump           2 all image 100 image.*.jpg type type adiam 1.2
+#dump_modify    2 pad 5
+
+#dump           3 all movie 100 movie.mpg type type adiam 1.2
+#dump_modify    3 pad 5
+
+thermo          50
+
+run             1000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.3
+  ghost atom cutoff = 4.3
+  binsize = 2.15, bins = 8 6 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1.44          -2.6548731      0             -1.2238731      1.9354912      189.52855    
+        50   0.97904822    -2.1934929      0             -1.2205637      5.0001562      189.52855    
+       100   0.96423603    -2.1711413      0             -1.2129318      5.3040025      189.52855    
+       150   0.96430794    -2.153062       0             -1.194781       5.3988945      189.52855    
+       200   1.056585      -2.2379316      0             -1.1879503      5.0007883      189.52855    
+       250   1.0183256     -2.1921531      0             -1.1801921      5.5370076      189.52855    
+       300   0.96855552    -2.140465       0             -1.177963       5.7188412      189.52855    
+       350   1.0115567     -2.1883272      0             -1.1830927      5.4437104      189.52855    
+       400   0.93743103    -2.1230826      0             -1.1915105      5.7059909      189.52855    
+       450   1.1120368     -2.3041274      0             -1.1990408      4.646396       189.52855    
+       500   0.99611106    -2.2039016      0             -1.2140162      5.1526658      189.52855    
+       550   1.1075519     -2.3349751      0             -1.2343453      4.0671355      189.52855    
+       600   1.0550783     -2.3126484      0             -1.2641644      4.5423735      189.52855    
+       650   0.98516169    -2.2664919      0             -1.2874875      4.8365475      189.52855    
+       700   0.97899201    -2.2815136      0             -1.3086403      4.5415389      189.52855    
+       750   1.0107776     -2.3375258      0             -1.3330656      4.3655082      189.52855    
+       800   0.97711804    -2.3221241      0             -1.3511131      4.2153988      189.52855    
+       850   0.8984454     -2.258341       0             -1.3655108      4.6759265      189.52855    
+       900   0.85409237    -2.2157566      0             -1.3670024      5.0180073      189.52855    
+       950   0.90195434    -2.2500988      0             -1.3537817      4.8189466      189.52855    
+      1000   1.0047283     -2.3359434      0             -1.3374947      4.0788763      189.52855    
+Loop time of 0.0331477 on 1 procs for 1000 steps with 160 atoms
+
+Performance: 13032596.122 tau/day, 30168.047 timesteps/s, 4.827 Matom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.017584   | 0.017584   | 0.017584   |   0.0 | 53.05
+Neigh   | 0.0080996  | 0.0080996  | 0.0080996  |   0.0 | 24.43
+Comm    | 0.0010864  | 0.0010864  | 0.0010864  |   0.0 |  3.28
+Output  | 9.9819e-05 | 9.9819e-05 | 9.9819e-05 |   0.0 |  0.30
+Modify  | 0.0057062  | 0.0057062  | 0.0057062  |   0.0 | 17.21
+Other   |            | 0.0005715  |            |       |  1.72
+
+Nlocal:            160 ave         160 max         160 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            271 ave         271 max         271 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:           3881 ave        3881 max        3881 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3881
+Ave neighs/atom = 24.25625
+Neighbor list builds = 106
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/nemd/log.30Sep24.g++.4 b/examples/nemd/log.30Sep24.g++.4
new file mode 100644
index 0000000000..e101d68406
--- /dev/null
+++ b/examples/nemd/log.30Sep24.g++.4
@@ -0,0 +1,111 @@
+LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-394-g75f86a68a7-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d NEMD simulation
+
+units           lj
+atom_style      atomic
+dimension       2
+
+lattice         sq2 0.8442
+Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
+region          box prism 0 10 0 8 -0.5 0.5 0 0 0
+create_box      2 box
+Created triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
+  2 by 2 by 1 MPI processor grid
+create_atoms    1 box
+Created 160 atoms
+  using lattice units in triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+velocity        all create 1.44 87287 loop geom
+
+region          slice block 4 6 INF INF INF INF
+set             region slice type 2
+Setting atom values ...
+  40 settings made for type
+
+pair_style      lj/cut 4.0
+pair_coeff      * * 1.0 1.0
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1
+
+fix             1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
+fix             2 all deform 1 xy erate 0.01 remap v
+
+#dump           1 all custom 500 dump.nemd id type x y z
+
+#dump           2 all image 100 image.*.jpg type type adiam 1.2
+#dump_modify    2 pad 5
+
+#dump           3 all movie 100 movie.mpg type type adiam 1.2
+#dump_modify    3 pad 5
+
+thermo          50
+
+run             1000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.3
+  ghost atom cutoff = 4.3
+  binsize = 2.15, bins = 8 6 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton/tri
+      stencil: half/bin/2d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1.44          -2.6548731      0             -1.2238731      1.9354912      189.52855    
+        50   0.97904822    -2.1934929      0             -1.2205637      5.0001562      189.52855    
+       100   0.96423603    -2.1711413      0             -1.2129318      5.3040025      189.52855    
+       150   0.96430794    -2.153062       0             -1.194781       5.3988945      189.52855    
+       200   1.056585      -2.2379316      0             -1.1879503      5.0007883      189.52855    
+       250   1.0183256     -2.1921531      0             -1.1801921      5.5370076      189.52855    
+       300   0.96855552    -2.140465       0             -1.177963       5.7188412      189.52855    
+       350   1.0115567     -2.1883272      0             -1.1830927      5.4437104      189.52855    
+       400   0.93743103    -2.1230826      0             -1.1915105      5.7059909      189.52855    
+       450   1.1120368     -2.3041274      0             -1.1990408      4.646396       189.52855    
+       500   0.99611106    -2.2039016      0             -1.2140162      5.1526658      189.52855    
+       550   1.1075519     -2.3349751      0             -1.2343453      4.0671355      189.52855    
+       600   1.0550783     -2.3126484      0             -1.2641644      4.5423735      189.52855    
+       650   0.98516169    -2.2664919      0             -1.2874875      4.8365475      189.52855    
+       700   0.97899201    -2.2815136      0             -1.3086403      4.5415389      189.52855    
+       750   1.0107776     -2.3375258      0             -1.3330656      4.3655082      189.52855    
+       800   0.97711804    -2.3221241      0             -1.3511131      4.2153988      189.52855    
+       850   0.8984454     -2.258341       0             -1.3655108      4.6759265      189.52855    
+       900   0.85409237    -2.2157566      0             -1.3670024      5.0180073      189.52855    
+       950   0.90195434    -2.2500988      0             -1.3537817      4.8189466      189.52855    
+      1000   1.0047283     -2.3359434      0             -1.3374947      4.0788763      189.52855    
+Loop time of 0.0158907 on 4 procs for 1000 steps with 160 atoms
+
+Performance: 27185684.597 tau/day, 62929.825 timesteps/s, 10.069 Matom-step/s
+98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0044606  | 0.004562   | 0.0047619  |   0.2 | 28.71
+Neigh   | 0.0023154  | 0.0023979  | 0.002494   |   0.1 | 15.09
+Comm    | 0.0051743  | 0.0054807  | 0.0056638  |   0.3 | 34.49
+Output  | 7.5535e-05 | 8.9889e-05 | 0.00012988 |   0.0 |  0.57
+Modify  | 0.002223   | 0.0023624  | 0.0026372  |   0.3 | 14.87
+Other   |            | 0.0009979  |            |       |  6.28
+
+Nlocal:             40 ave          42 max          38 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Nghost:          163.5 ave         166 max         162 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         970.25 ave        1016 max         942 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 3881
+Ave neighs/atom = 24.25625
+Neighbor list builds = 106
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/fortran/lammps.f90 b/fortran/lammps.f90
index a2f28073e5..1cc6992c27 100644
--- a/fortran/lammps.f90
+++ b/fortran/lammps.f90
@@ -100,6 +100,7 @@ MODULE LIBLAMMPS
   CONTAINS
     PROCEDURE :: close                  => lmp_close
     PROCEDURE :: error                  => lmp_error
+    PROCEDURE :: expand                 => lmp_expand
     PROCEDURE :: file                   => lmp_file
     PROCEDURE :: command                => lmp_command
     PROCEDURE :: commands_list          => lmp_commands_list
@@ -410,6 +411,14 @@ MODULE LIBLAMMPS
       TYPE(c_ptr), VALUE :: error_text
     END SUBROUTINE lammps_error
 
+    FUNCTION lammps_expand(handle, line) BIND(C)
+      IMPORT :: c_ptr
+      IMPLICIT NONE
+      TYPE(c_ptr), INTENT(IN), VALUE :: handle
+      TYPE(c_ptr), INTENT(IN), VALUE :: line
+      TYPE(c_ptr) :: lammps_expand
+    END FUNCTION lammps_expand
+
     SUBROUTINE lammps_file(handle, filename) BIND(C)
       IMPORT :: c_ptr
       IMPLICIT NONE
@@ -1107,10 +1116,24 @@ CONTAINS
     CALL lammps_free(str)
   END SUBROUTINE lmp_error
 
+  ! equivalent function to lammps_expand()
+  FUNCTION lmp_expand(self, line)
+    CLASS(lammps), INTENT(IN) :: self
+    CHARACTER(len=*), INTENT(IN) :: line
+    TYPE(c_ptr) :: str, res
+    CHARACTER(len=:), ALLOCATABLE :: lmp_expand
+
+    str = f2c_string(line)
+    res = lammps_expand(self%handle, str)
+    CALL lammps_free(str)
+    lmp_expand = c2f_string(res)
+    CALL lammps_free(res)
+  END FUNCTION lmp_expand
+
   ! equivalent function to lammps_file()
   SUBROUTINE lmp_file(self, filename)
     CLASS(lammps), INTENT(IN) :: self
-    CHARACTER(len=*) :: filename
+    CHARACTER(len=*), INTENT(IN) :: filename
     TYPE(c_ptr) :: str
 
     str = f2c_string(filename)
@@ -1121,7 +1144,7 @@ CONTAINS
   ! equivalent function to lammps_command()
   SUBROUTINE lmp_command(self, cmd)
     CLASS(lammps), INTENT(IN) :: self
-    CHARACTER(len=*) :: cmd
+    CHARACTER(len=*), INTENT(IN) :: cmd
     TYPE(c_ptr) :: str
 
     str = f2c_string(cmd)
@@ -1155,7 +1178,7 @@ CONTAINS
   ! equivalent function to lammps_commands_string()
   SUBROUTINE lmp_commands_string(self, str)
     CLASS(lammps), INTENT(IN) :: self
-    CHARACTER(len=*) :: str
+    CHARACTER(len=*), INTENT(IN) :: str
     TYPE(c_ptr) :: tmp
 
     tmp = f2c_string(str)
@@ -1173,7 +1196,7 @@ CONTAINS
   ! equivalent function to lammps_get_thermo
   REAL(c_double) FUNCTION lmp_get_thermo(self,name)
     CLASS(lammps), INTENT(IN) :: self
-    CHARACTER(LEN=*) :: name
+    CHARACTER(LEN=*), INTENT(IN) :: name
     TYPE(c_ptr) :: Cname
 
     Cname = f2c_string(name)
@@ -1185,7 +1208,7 @@ CONTAINS
   FUNCTION lmp_last_thermo(self,what,index) RESULT(thermo_data)
     CLASS(lammps), INTENT(IN), TARGET :: self
     CHARACTER(LEN=*), INTENT(IN) :: what
-    INTEGER :: index
+    INTEGER, INTENT(IN) :: index
     INTEGER(c_int) :: idx
     TYPE(lammps_data) :: thermo_data, type_data
     INTEGER(c_int) :: datatype
diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index eb95c5448d..6b627dcc36 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -23,7 +23,7 @@ KOKKOS_DEVICES ?= "OpenMP"
 # NVIDIA:   Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,Volta70,Volta72,Turing75,Ampere80,Ampere86,Ada89,Hopper90
 # ARM:      ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2,A64FX,ARMv9-Grace
 # IBM:      Power8,Power9
-# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100
+# AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX1030,AMD_GFX1100,AMD_GFX1103
 # AMD-CPUS: AMDAVX,Zen,Zen2,Zen3
 # Intel-GPUs: Intel_Gen,Intel_Gen9,Intel_Gen11,Intel_Gen12LP,Intel_DG1,Intel_XeHP,Intel_PVC
 KOKKOS_ARCH ?= ""
@@ -465,6 +465,7 @@ KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 0)
   KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100 := $(call kokkos_has_string,$(KOKKOS_ARCH),NAVI1100)
 endif
+KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX1103)
 
 # Any AVX?
 KOKKOS_INTERNAL_USE_ARCH_AVX        := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_SNB) + $(KOKKOS_INTERNAL_USE_ARCH_AMDAVX))
@@ -1158,6 +1159,11 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1100), 1)
   tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU")
   KOKKOS_INTERNAL_HIP_ARCH_FLAG := --offload-arch=gfx1100
 endif
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1103), 1)
+  tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GFX1103")
+  tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_GPU")
+  KOKKOS_INTERNAL_HIP_ARCH_FLAG := --offload-arch=gfx1103
+endif
 
 
 ifeq ($(KOKKOS_INTERNAL_USE_HIP), 1)
diff --git a/lib/kokkos/cmake/KokkosCore_config.h.in b/lib/kokkos/cmake/KokkosCore_config.h.in
index a93007ff83..08f128f2d1 100644
--- a/lib/kokkos/cmake/KokkosCore_config.h.in
+++ b/lib/kokkos/cmake/KokkosCore_config.h.in
@@ -120,6 +120,7 @@
 #cmakedefine KOKKOS_ARCH_AMD_GFX942
 #cmakedefine KOKKOS_ARCH_AMD_GFX1030
 #cmakedefine KOKKOS_ARCH_AMD_GFX1100
+#cmakedefine KOKKOS_ARCH_AMD_GFX1103
 #cmakedefine KOKKOS_ARCH_AMD_GPU
 #cmakedefine KOKKOS_ARCH_VEGA // deprecated
 #cmakedefine KOKKOS_ARCH_VEGA906 // deprecated
diff --git a/lib/kokkos/cmake/kokkos_arch.cmake b/lib/kokkos/cmake/kokkos_arch.cmake
index a581d9f945..0b3d4044d0 100644
--- a/lib/kokkos/cmake/kokkos_arch.cmake
+++ b/lib/kokkos/cmake/kokkos_arch.cmake
@@ -103,9 +103,9 @@ LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx90a   gfx90a      gfx908   gfx908)
 LIST(APPEND SUPPORTED_AMD_GPUS       MI50/60  MI50/60)
 LIST(APPEND SUPPORTED_AMD_ARCHS      VEGA906  AMD_GFX906)
 LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx906   gfx906)
-LIST(APPEND SUPPORTED_AMD_GPUS       RX7900XTX  RX7900XTX    V620/W6800  V620/W6800)
-LIST(APPEND SUPPORTED_AMD_ARCHS      NAVI1100   AMD_GFX1100  NAVI1030    AMD_GFX1030)
-LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx1100    gfx1100      gfx1030     gfx1030)
+LIST(APPEND SUPPORTED_AMD_GPUS       PHOENIX      RX7900XTX    V620/W6800  V620/W6800)
+LIST(APPEND SUPPORTED_AMD_ARCHS      AMD_GFX1103  AMD_GFX1100  NAVI1030    AMD_GFX1030)
+LIST(APPEND CORRESPONDING_AMD_FLAGS  gfx1103      gfx1100      gfx1030     gfx1030)
 
 #FIXME CAN BE REPLACED WITH LIST_ZIP IN CMAKE 3.17
 FOREACH(ARCH IN LISTS SUPPORTED_AMD_ARCHS)
diff --git a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
index 19349e90bb..437a84253f 100644
--- a/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
+++ b/lib/kokkos/core/src/HIP/Kokkos_HIP_Instance.hpp
@@ -35,7 +35,8 @@ struct HIPTraits {
   static constexpr int WarpSize       = 64;
   static constexpr int WarpIndexMask  = 0x003f; /* hexadecimal for 63 */
   static constexpr int WarpIndexShift = 6;      /* WarpSize == 1 << WarpShift*/
-#elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100)
+#elif defined(KOKKOS_ARCH_AMD_GFX1030) || defined(KOKKOS_ARCH_AMD_GFX1100) || \
+    defined(KOKKOS_ARCH_AMD_GFX1103)
   static constexpr int WarpSize       = 32;
   static constexpr int WarpIndexMask  = 0x001f; /* hexadecimal for 31 */
   static constexpr int WarpIndexShift = 5;      /* WarpSize == 1 << WarpShift*/
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
index b0d6932802..29df0163c8 100644
--- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_ParallelScan_Range.hpp
@@ -143,7 +143,7 @@ class ParallelScan<FunctorType, Kokkos::RangePolicy<Traits...>,
             local_offset_value = element_values(team_id, i - 1);
             // FIXME_OPENMPTARGET We seem to access memory illegaly on AMD GPUs
 #if defined(KOKKOS_ARCH_AMD_GPU) && !defined(KOKKOS_ARCH_AMD_GFX1030) && \
-    !defined(KOKKOS_ARCH_AMD_GFX1100)
+    !defined(KOKKOS_ARCH_AMD_GFX1100) && !defined(KOKKOS_ARCH_AMD_GFX1103)
             if constexpr (Analysis::Reducer::has_join_member_function()) {
               if constexpr (std::is_void_v<WorkTag>)
                 a_functor_reducer.get_functor().join(local_offset_value,
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index 6f862718bc..532709aa98 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -752,6 +752,9 @@ void pre_initialize_internal(const Kokkos::InitializationSettings& settings) {
 #elif defined(KOKKOS_ARCH_AMD_GFX1100)
   declare_configuration_metadata("architecture", "GPU architecture",
                                  "AMD_GFX1100");
+#elif defined(KOKKOS_ARCH_AMD_GFX1103)
+  declare_configuration_metadata("architecture", "GPU architecture",
+                                 "AMD_GFX1103");
 
 #else
   declare_configuration_metadata("architecture", "GPU architecture", "none");
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index 25370daa3f..70dd61f9af 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -164,6 +164,7 @@ display_help_text() {
       echo "                 AMD_GFX942      = AMD GPU MI300 GFX942"
       echo "                 AMD_GFX1030     = AMD GPU V620/W6800 GFX1030"
       echo "                 AMD_GFX1100     = AMD GPU RX 7900 XT(X) GFX1100"
+      echo "                 AMD_GFX1103     = AMD APU Radeon 740M/760M/780M/880M/890M GFX1103"
       echo "               [ARM]"
       echo "                 ARMV80          = ARMv8.0 Compatible CPU"
       echo "                 ARMV81          = ARMv8.1 Compatible CPU"
diff --git a/python/lammps/core.py b/python/lammps/core.py
index 249b4719e0..30df44f050 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -19,8 +19,8 @@ from __future__ import print_function
 import os
 import sys
 from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \
-  create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, pythonapi, \
-  pointer
+  create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, c_char,    \
+  pythonapi, pointer
 from os.path import dirname, abspath, join
 from inspect import getsourcefile
 
@@ -178,6 +178,9 @@ class lammps(object):
 
     self.lib.lammps_error.argtypes = [c_void_p, c_int, c_char_p]
 
+    self.lib.lammps_expand.argtypes = [c_void_p, c_char_p]
+    self.lib.lammps_expand.restype = POINTER(c_char)
+
     self.lib.lammps_file.argtypes = [c_void_p, c_char_p]
     self.lib.lammps_file.restype = None
 
@@ -613,6 +616,37 @@ class lammps(object):
 
   # -------------------------------------------------------------------------
 
+  def expand(self,line):
+    """Expand a single LAMMPS string like an input line
+
+    This is a wrapper around the :cpp:func:`lammps_expand`
+    function of the C-library interface.
+
+    :param cmd: a single lammps line
+    :type cmd:  string
+    :return: expanded string
+    :rtype: string
+    """
+    if line: newline = line.encode()
+    else: return None
+
+    with ExceptionCheck(self):
+      strptr = self.lib.lammps_expand(self.lmp, newline)
+      rval = strptr[0]
+      if rval == b'\0':
+        rval = None
+      else:
+        i = 1
+        while strptr[i] != b'\0':
+          rval += strptr[i]
+          i = i + 1
+      self.lib.lammps_free(strptr)
+      if rval:
+        return rval.decode('utf-8')
+
+    return None
+  # -------------------------------------------------------------------------
+
   def file(self, path):
     """Read LAMMPS commands from a file.
 
diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp
index 3e92512f4d..a764679839 100644
--- a/src/CG-DNA/pair_oxdna_excv.cpp
+++ b/src/CG-DNA/pair_oxdna_excv.cpp
@@ -918,15 +918,15 @@ int PairOxdnaExcv::pack_forward_comm(int n, int *list, double *buf,
   m = 0;
   for (i = 0; i < n; i++) {
     j = list[i];
-	buf[m++] = nx[j][0];
-	buf[m++] = nx[j][1];
-	buf[m++] = nx[j][2];
-	buf[m++] = ny[j][0];
-	buf[m++] = ny[j][1];
-	buf[m++] = ny[j][2];
-	buf[m++] = nz[j][0];
-	buf[m++] = nz[j][1];
-	buf[m++] = nz[j][2];
+    buf[m++] = nx[j][0];
+    buf[m++] = nx[j][1];
+    buf[m++] = nx[j][2];
+    buf[m++] = ny[j][0];
+    buf[m++] = ny[j][1];
+    buf[m++] = ny[j][2];
+    buf[m++] = nz[j][0];
+    buf[m++] = nz[j][1];
+    buf[m++] = nz[j][2];
   }
   return m;
 }
@@ -936,19 +936,18 @@ int PairOxdnaExcv::pack_forward_comm(int n, int *list, double *buf,
 void PairOxdnaExcv::unpack_forward_comm(int n, int first, double *buf)
 {
   int i,m,last;
-
   m = 0;
   last = first + n;
   for (i = first; i < last; i++) {
-	nx[i][0] = buf[m++];
-	nx[i][1] = buf[m++];
-	nx[i][2] = buf[m++];
-	ny[i][0] = buf[m++];
-	ny[i][1] = buf[m++];
-	ny[i][2] = buf[m++];
-	nz[i][0] = buf[m++];
-	nz[i][1] = buf[m++];
-	nz[i][2] = buf[m++];
+    nx[i][0] = buf[m++];
+    nx[i][1] = buf[m++];
+    nx[i][2] = buf[m++];
+    ny[i][0] = buf[m++];
+    ny[i][1] = buf[m++];
+    ny[i][2] = buf[m++];
+    nz[i][0] = buf[m++];
+    nz[i][1] = buf[m++];
+    nz[i][2] = buf[m++];
   }
 }
 
diff --git a/src/DPD-BASIC/pair_dpd_ext.cpp b/src/DPD-BASIC/pair_dpd_ext.cpp
index da08e53a4a..e87ba893d8 100644
--- a/src/DPD-BASIC/pair_dpd_ext.cpp
+++ b/src/DPD-BASIC/pair_dpd_ext.cpp
@@ -13,7 +13,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-  Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lísal (ICPF, UJEP)
+  Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lisal (ICPF, UJEP)
   based on pair style dpd by: Kurt Smith (U Pittsburgh)
 ------------------------------------------------------------------------- */
 
diff --git a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
index fe881d7bc5..86a862604a 100644
--- a/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
+++ b/src/DPD-BASIC/pair_dpd_ext_tstat.cpp
@@ -13,7 +13,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-  Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lísal (ICPF, UJEP)
+  Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lisal (ICPF, UJEP)
 ------------------------------------------------------------------------- */
 
 #include "pair_dpd_ext_tstat.h"
diff --git a/src/ELECTRODE/boundary_correction.cpp b/src/ELECTRODE/boundary_correction.cpp
index 8e622c170f..1d4eb8e29c 100644
--- a/src/ELECTRODE/boundary_correction.cpp
+++ b/src/ELECTRODE/boundary_correction.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "boundary_correction.h"
diff --git a/src/ELECTRODE/boundary_correction.h b/src/ELECTRODE/boundary_correction.h
index 3fec90f8d2..615e1d4343 100644
--- a/src/ELECTRODE/boundary_correction.h
+++ b/src/ELECTRODE/boundary_correction.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_BOUNDARY_CORRECTION_H
diff --git a/src/ELECTRODE/electrode_kspace.h b/src/ELECTRODE/electrode_kspace.h
index f51e61a534..32492e6fb8 100644
--- a/src/ELECTRODE/electrode_kspace.h
+++ b/src/ELECTRODE/electrode_kspace.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_ELECTRODE_KSPACE_H
diff --git a/src/ELECTRODE/electrode_math.h b/src/ELECTRODE/electrode_math.h
index 4a3cb7bac4..d63ff71fa4 100644
--- a/src/ELECTRODE/electrode_math.h
+++ b/src/ELECTRODE/electrode_math.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_ELECTRODE_MATH_H
diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp
index 9c2da1d13b..234da1be6b 100644
--- a/src/ELECTRODE/electrode_matrix.cpp
+++ b/src/ELECTRODE/electrode_matrix.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "electrode_matrix.h"
diff --git a/src/ELECTRODE/electrode_matrix.h b/src/ELECTRODE/electrode_matrix.h
index 1c64d8a4c4..fe51815d93 100644
--- a/src/ELECTRODE/electrode_matrix.h
+++ b/src/ELECTRODE/electrode_matrix.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_ELECTRODE_MATRIX_H
diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp
index 1ffd8c1317..582aad7b3c 100644
--- a/src/ELECTRODE/electrode_vector.cpp
+++ b/src/ELECTRODE/electrode_vector.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "electrode_vector.h"
diff --git a/src/ELECTRODE/electrode_vector.h b/src/ELECTRODE/electrode_vector.h
index a4f274a049..0a48348ca8 100644
--- a/src/ELECTRODE/electrode_vector.h
+++ b/src/ELECTRODE/electrode_vector.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_ELECTRODE_VECTOR_H
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
index 80c9c94a06..d3af5db748 100644
--- a/src/ELECTRODE/ewald_electrode.cpp
+++ b/src/ELECTRODE/ewald_electrode.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "ewald_electrode.h"
diff --git a/src/ELECTRODE/ewald_electrode.h b/src/ELECTRODE/ewald_electrode.h
index cea00fbbcf..29f3d03037 100644
--- a/src/ELECTRODE/ewald_electrode.h
+++ b/src/ELECTRODE/ewald_electrode.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef KSPACE_CLASS
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index ad3c255861..5b2dd6b028 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "fix_electrode_conp.h"
diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h
index b0b4a1fd46..ca76274c7f 100644
--- a/src/ELECTRODE/fix_electrode_conp.h
+++ b/src/ELECTRODE/fix_electrode_conp.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef FIX_CLASS
diff --git a/src/ELECTRODE/fix_electrode_conq.cpp b/src/ELECTRODE/fix_electrode_conq.cpp
index a6baa1e122..34a5c7e1c1 100644
--- a/src/ELECTRODE/fix_electrode_conq.cpp
+++ b/src/ELECTRODE/fix_electrode_conq.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "fix_electrode_conq.h"
diff --git a/src/ELECTRODE/fix_electrode_conq.h b/src/ELECTRODE/fix_electrode_conq.h
index 221ec2beff..f013fb0d29 100644
--- a/src/ELECTRODE/fix_electrode_conq.h
+++ b/src/ELECTRODE/fix_electrode_conq.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef FIX_CLASS
diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp
index 92db4b3ee0..89cf267ffb 100644
--- a/src/ELECTRODE/fix_electrode_thermo.cpp
+++ b/src/ELECTRODE/fix_electrode_thermo.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "fix_electrode_thermo.h"
diff --git a/src/ELECTRODE/fix_electrode_thermo.h b/src/ELECTRODE/fix_electrode_thermo.h
index 81a60f4715..e2bd8ec7ac 100644
--- a/src/ELECTRODE/fix_electrode_thermo.h
+++ b/src/ELECTRODE/fix_electrode_thermo.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef FIX_CLASS
diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp
index ee34def74d..8720e540ae 100644
--- a/src/ELECTRODE/pppm_electrode.cpp
+++ b/src/ELECTRODE/pppm_electrode.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "pppm_electrode.h"
diff --git a/src/ELECTRODE/pppm_electrode.h b/src/ELECTRODE/pppm_electrode.h
index 1eda1d78b8..84a9465204 100644
--- a/src/ELECTRODE/pppm_electrode.h
+++ b/src/ELECTRODE/pppm_electrode.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifdef KSPACE_CLASS
diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp
index f38f22617d..12045c28a3 100644
--- a/src/ELECTRODE/slab_2d.cpp
+++ b/src/ELECTRODE/slab_2d.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "slab_2d.h"
diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h
index 544602cfab..b482b16910 100644
--- a/src/ELECTRODE/slab_2d.h
+++ b/src/ELECTRODE/slab_2d.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_SLAB_2D_H
diff --git a/src/ELECTRODE/slab_dipole.cpp b/src/ELECTRODE/slab_dipole.cpp
index 27ec42a8b5..07beeccd0e 100644
--- a/src/ELECTRODE/slab_dipole.cpp
+++ b/src/ELECTRODE/slab_dipole.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "slab_dipole.h"
diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h
index baa5fb5a4b..f299940955 100644
--- a/src/ELECTRODE/slab_dipole.h
+++ b/src/ELECTRODE/slab_dipole.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_SLAB_DIPOLE_H
diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp
index 5a3e3d976a..cbe162a456 100644
--- a/src/ELECTRODE/wire_dipole.cpp
+++ b/src/ELECTRODE/wire_dipole.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #include "wire_dipole.h"
diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h
index 649913cd13..bf60ceb75c 100644
--- a/src/ELECTRODE/wire_dipole.h
+++ b/src/ELECTRODE/wire_dipole.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meißner (TUHH)
+   Contributing authors: Ludwig Ahrens-Iwers (TUHH), Shern Tee (UQ), Robert Meissner (TUHH)
 ------------------------------------------------------------------------- */
 
 #ifndef LMP_WIRE_DIPOLE_H
diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp
index 16aafe2b15..f5f3aa457e 100644
--- a/src/EXTRA-FIX/fix_ttm.cpp
+++ b/src/EXTRA-FIX/fix_ttm.cpp
@@ -163,13 +163,13 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
 
 FixTTM::~FixTTM()
 {
-  delete [] infile;
-  delete [] outfile;
+  delete[] infile;
+  delete[] outfile;
 
   delete random;
 
-  delete [] gfactor1;
-  delete [] gfactor2;
+  delete[] gfactor1;
+  delete[] gfactor2;
 
   memory->destroy(flangevin);
 
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift.h b/src/EXTRA-MOLECULE/bond_harmonic_shift.h
index 68afc57bf7..425351d1b3 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift.h
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift.h
@@ -36,7 +36,7 @@ class BondHarmonicShift : public Bond {
   void write_data(FILE *) override;
   double single(int, double, int, int, double &) override;
   void born_matrix(int, double, int, int, double &, double &) override;
-  void *extract(const char *, int &);
+  void *extract(const char *, int &) override;
 
  protected:
   double *k, *r0, *r1;
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
index ebcfdb0258..7e2212b899 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.cpp
@@ -238,3 +238,16 @@ void BondHarmonicShiftCut::born_matrix(int type, double rsq, int /*i*/, int /*j*
   du2 = 2 * k[type];
   if (r > 0.0) du = du2 * dr;
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *BondHarmonicShiftCut::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "k") == 0) return (void *) k;
+  if (strcmp(str, "r0") == 0) return (void *) r0;
+  if (strcmp(str, "r1") == 0) return (void *) r1;
+  return nullptr;
+}
diff --git a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
index 09d6ab5330..5c7f7fca05 100644
--- a/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
+++ b/src/EXTRA-MOLECULE/bond_harmonic_shift_cut.h
@@ -36,6 +36,7 @@ class BondHarmonicShiftCut : public Bond {
   void write_data(FILE *) override;
   double single(int, double, int, int, double &) override;
   void born_matrix(int, double, int, int, double &, double &) override;
+  void *extract(const char *, int &) override;
 
  protected:
   double *k, *r0, *r1;
diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp
index d0865c6afb..6d90c6418c 100644
--- a/src/KOKKOS/domain_kokkos.cpp
+++ b/src/KOKKOS/domain_kokkos.cpp
@@ -563,7 +563,6 @@ void DomainKokkos::operator()(TagDomain_image_flip, const int &i) const {
 void DomainKokkos::lamda2x(int n)
 {
   atomKK->sync(Device,X_MASK);
-
   x = atomKK->k_x.view<LMPDeviceType>();
 
   copymode = 1;
@@ -573,6 +572,21 @@ void DomainKokkos::lamda2x(int n)
   atomKK->modified(Device,X_MASK);
 }
 
+void DomainKokkos::lamda2x(int n, int groupbit_in)
+{
+  atomKK->sync(Device,X_MASK);
+  x = atomKK->k_x.view<LMPDeviceType>();
+  mask = atomKK->k_mask.view<LMPDeviceType>();
+  mask = atomKK->k_mask.view<LMPDeviceType>();
+  groupbit = groupbit_in;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagDomain_lamda2x_group>(0,n),*this);
+  copymode = 0;
+
+  atomKK->modified(Device,X_MASK);
+}
+
 KOKKOS_INLINE_FUNCTION
 void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const {
   const double xi1 = x(i,1);
@@ -582,6 +596,17 @@ void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const {
   x(i,2) = h[2]*xi2 + boxlo[2];
 }
 
+KOKKOS_INLINE_FUNCTION
+void DomainKokkos::operator()(TagDomain_lamda2x_group, const int &i) const {
+  if (mask[i] & groupbit) {
+    const double xi1 = x(i,1);
+    const double xi2 = x(i,2);
+    x(i,0) = h[0]*x(i,0) + h[5]*xi1 + h[4]*xi2 + boxlo[0];
+    x(i,1) = h[1]*xi1 + h[3]*xi2 + boxlo[1];
+    x(i,2) = h[2]*xi2 + boxlo[2];
+  }
+}
+
 /* ----------------------------------------------------------------------
    convert box coords to triclinic 0-1 lamda coords for all N atoms
    lamda = H^-1 (x - x0)
@@ -590,7 +615,6 @@ void DomainKokkos::operator()(TagDomain_lamda2x, const int &i) const {
 void DomainKokkos::x2lamda(int n)
 {
   atomKK->sync(Device,X_MASK);
-
   x = atomKK->k_x.view<LMPDeviceType>();
 
   copymode = 1;
@@ -600,6 +624,20 @@ void DomainKokkos::x2lamda(int n)
   atomKK->modified(Device,X_MASK);
 }
 
+void DomainKokkos::x2lamda(int n, int groupbit_in)
+{
+  atomKK->sync(Device,X_MASK);
+  x = atomKK->k_x.view<LMPDeviceType>();
+  mask = atomKK->k_mask.view<LMPDeviceType>();
+  groupbit = groupbit_in;
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagDomain_x2lamda_group>(0,n),*this);
+  copymode = 0;
+
+  atomKK->modified(Device,X_MASK);
+}
+
 KOKKOS_INLINE_FUNCTION
 void DomainKokkos::operator()(TagDomain_x2lamda, const int &i) const {
   F_FLOAT delta[3];
@@ -612,3 +650,17 @@ void DomainKokkos::operator()(TagDomain_x2lamda, const int &i) const {
   x(i,2) = h_inv[2]*delta[2];
 }
 
+KOKKOS_INLINE_FUNCTION
+void DomainKokkos::operator()(TagDomain_x2lamda_group, const int &i) const {
+  if (mask[i] & groupbit) {
+    F_FLOAT delta[3];
+    delta[0] = x(i,0) - boxlo[0];
+    delta[1] = x(i,1) - boxlo[1];
+    delta[2] = x(i,2) - boxlo[2];
+
+    x(i,0) = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2];
+    x(i,1) = h_inv[1]*delta[1] + h_inv[3]*delta[2];
+    x(i,2) = h_inv[2]*delta[2];
+  }
+}
+
diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h
index 1693424d34..32e3615405 100644
--- a/src/KOKKOS/domain_kokkos.h
+++ b/src/KOKKOS/domain_kokkos.h
@@ -24,7 +24,9 @@ namespace LAMMPS_NS {
 struct TagDomain_remap_all{};
 struct TagDomain_image_flip{};
 struct TagDomain_lamda2x{};
+struct TagDomain_lamda2x_group{};
 struct TagDomain_x2lamda{};
+struct TagDomain_x2lamda_group{};
 
 class DomainKokkos : public Domain {
  public:
@@ -35,7 +37,9 @@ class DomainKokkos : public Domain {
   void remap_all();
   void image_flip(int, int, int);
   void x2lamda(int) override;
+  void x2lamda(int,int) override;
   void lamda2x(int) override;
+  void lamda2x(int,int) override;
   // forward remaining x2lamda() and lambda2x() variants to parent class
   void x2lamda(double *a, double *b) override { Domain::x2lamda(a,b); }
   void lamda2x(double *a, double *b) override { Domain::lamda2x(a,b); }
@@ -54,18 +58,26 @@ class DomainKokkos : public Domain {
   KOKKOS_INLINE_FUNCTION
   void operator()(TagDomain_lamda2x, const int&) const;
 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDomain_lamda2x_group, const int&) const;
+
   KOKKOS_INLINE_FUNCTION
   void operator()(TagDomain_x2lamda, const int&) const;
 
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagDomain_x2lamda_group, const int&) const;
+
   static KOKKOS_INLINE_FUNCTION
   Few<double,3> unmap(Few<double,3> prd, Few<double,6> h, int triclinic,
       Few<double,3> x, imageint image);
 
  private:
+  int groupbit;
   double lo[3],hi[3],period[3];
   int n_flip, m_flip, p_flip;
   ArrayTypes<LMPDeviceType>::t_x_array x;
   ArrayTypes<LMPDeviceType>::t_imageint_1d image;
+  ArrayTypes<LMPDeviceType>::t_int_1d mask;
 };
 
 KOKKOS_INLINE_FUNCTION
diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp
index 90c4380da9..af9c154876 100644
--- a/src/KOKKOS/fix_deform_kokkos.cpp
+++ b/src/KOKKOS/fix_deform_kokkos.cpp
@@ -13,7 +13,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Pieter in 't Veld (SNL)
+   Contributing author:   Pieter in 't Veld (SNL)
+   Refactoring (2024/08): Mitch Murphy (alphataubio@gmail.com)
 ------------------------------------------------------------------------- */
 
 #include "fix_deform_kokkos.h"
@@ -21,31 +22,14 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "domain_kokkos.h"
-#include "force.h"
-#include "input.h"
-#include "irregular.h"
-#include "kspace.h"
-#include "math_const.h"
-#include "modify.h"
-#include "update.h"
-#include "variable.h"
-
-#include <cmath>
 
 using namespace LAMMPS_NS;
-using namespace FixConst;
-using namespace MathConst;
-
-enum{NONE=0,FINAL,DELTA,SCALE,VEL,ERATE,TRATE,VOLUME,WIGGLE,VARIABLE};
-enum{ONE_FROM_ONE,ONE_FROM_TWO,TWO_FROM_ONE};
 
 /* ---------------------------------------------------------------------- */
 
 FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(lmp, narg, arg)
 {
   kokkosable = 1;
-  domainKK = (DomainKokkos *) domain;
-
   datamask_read = EMPTY_MASK;
   datamask_modify = EMPTY_MASK;
 }
@@ -62,308 +46,16 @@ FixDeformKokkos::FixDeformKokkos(LAMMPS *lmp, int narg, char **arg) : FixDeform(
 
 void FixDeformKokkos::pre_exchange()
 {
-  if (flip == 0) return;
-
-  domain->yz = set[3].tilt_target = set[3].tilt_flip;
-  domain->xz = set[4].tilt_target = set[4].tilt_flip;
-  domain->xy = set[5].tilt_target = set[5].tilt_flip;
-  domain->set_global_box();
-  domain->set_local_box();
-
-  domainKK->image_flip(flipxy,flipxz,flipyz);
-
-  domainKK->remap_all();
-
-  domainKK->x2lamda(atom->nlocal);
   atomKK->sync(Host,ALL_MASK);
-  irregular->migrate_atoms();
+  FixDeform::pre_exchange();
   atomKK->modified(Host,ALL_MASK);
-  domainKK->lamda2x(atom->nlocal);
-
-  flip = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixDeformKokkos::end_of_step()
 {
-  int i;
-
-  double delta = update->ntimestep - update->beginstep;
-  if (delta != 0.0) delta /= update->endstep - update->beginstep;
-
-  // wrap variable evaluations with clear/add
-
-  if (varflag) modify->clearstep_compute();
-
-  // set new box size
-  // for NONE, target is current box size
-  // for TRATE, set target directly based on current time, also set h_rate
-  // for WIGGLE, set target directly based on current time, also set h_rate
-  // for VARIABLE, set target directly via variable eval, also set h_rate
-  // for others except VOLUME, target is linear value between start and stop
-
-  for (i = 0; i < 3; i++) {
-    if (set[i].style == NONE) {
-      set[i].lo_target = domain->boxlo[i];
-      set[i].hi_target = domain->boxhi[i];
-    } else if (set[i].style == TRATE) {
-      double delt = (update->ntimestep - update->beginstep) * update->dt;
-      set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
-        0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
-      set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
-        0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
-      h_rate[i] = set[i].rate * domain->h[i];
-      h_ratelo[i] = -0.5*h_rate[i];
-    } else if (set[i].style == WIGGLE) {
-      double delt = (update->ntimestep - update->beginstep) * update->dt;
-      set[i].lo_target = set[i].lo_start -
-        0.5*set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod);
-      set[i].hi_target = set[i].hi_start +
-        0.5*set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod);
-      h_rate[i] = MY_2PI/set[i].tperiod * set[i].amplitude *
-        cos(MY_2PI*delt/set[i].tperiod);
-      h_ratelo[i] = -0.5*h_rate[i];
-    } else if (set[i].style == VARIABLE) {
-      double del = input->variable->compute_equal(set[i].hvar);
-      set[i].lo_target = set[i].lo_start - 0.5*del;
-      set[i].hi_target = set[i].hi_start + 0.5*del;
-      h_rate[i] = input->variable->compute_equal(set[i].hratevar);
-      h_ratelo[i] = -0.5*h_rate[i];
-    } else if (set[i].style != VOLUME) {
-      set[i].lo_target = set[i].lo_start +
-        delta*(set[i].lo_stop - set[i].lo_start);
-      set[i].hi_target = set[i].hi_start +
-        delta*(set[i].hi_stop - set[i].hi_start);
-    }
-  }
-
-  // set new box size for VOLUME dims that are linked to other dims
-  // NOTE: still need to set h_rate for these dims
-
-  for (i = 0; i < 3; i++) {
-    if (set[i].style != VOLUME) continue;
-
-    if (set[i].substyle == ONE_FROM_ONE) {
-      set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
-        0.5*(set[i].vol_start /
-             (set[set[i].dynamic1].hi_target -
-              set[set[i].dynamic1].lo_target) /
-             (set[set[i].fixed].hi_start-set[set[i].fixed].lo_start));
-      set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
-        0.5*(set[i].vol_start /
-             (set[set[i].dynamic1].hi_target -
-              set[set[i].dynamic1].lo_target) /
-             (set[set[i].fixed].hi_start-set[set[i].fixed].lo_start));
-
-    } else if (set[i].substyle == ONE_FROM_TWO) {
-      set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
-        0.5*(set[i].vol_start /
-             (set[set[i].dynamic1].hi_target -
-              set[set[i].dynamic1].lo_target) /
-             (set[set[i].dynamic2].hi_target -
-              set[set[i].dynamic2].lo_target));
-      set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
-        0.5*(set[i].vol_start /
-             (set[set[i].dynamic1].hi_target -
-              set[set[i].dynamic1].lo_target) /
-             (set[set[i].dynamic2].hi_target -
-              set[set[i].dynamic2].lo_target));
-
-    } else if (set[i].substyle == TWO_FROM_ONE) {
-      set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
-        0.5*sqrt(set[i].vol_start /
-                 (set[set[i].dynamic1].hi_target -
-                  set[set[i].dynamic1].lo_target) /
-                 (set[set[i].fixed].hi_start -
-                  set[set[i].fixed].lo_start) *
-                 (set[i].hi_start - set[i].lo_start));
-      set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
-        0.5*sqrt(set[i].vol_start /
-                 (set[set[i].dynamic1].hi_target -
-                  set[set[i].dynamic1].lo_target) /
-                 (set[set[i].fixed].hi_start -
-                  set[set[i].fixed].lo_start) *
-                 (set[i].hi_start - set[i].lo_start));
-    }
-  }
-
-  // for triclinic, set new box shape
-  // for NONE, target is current tilt
-  // for TRATE, set target directly based on current time. also set h_rate
-  // for WIGGLE, set target directly based on current time. also set h_rate
-  // for VARIABLE, set target directly via variable eval. also set h_rate
-  // for other styles, target is linear value between start and stop values
-
-  if (triclinic) {
-    double *h = domain->h;
-
-    for (i = 3; i < 6; i++) {
-      if (set[i].style == NONE) {
-        if (i == 5) set[i].tilt_target = domain->xy;
-        else if (i == 4) set[i].tilt_target = domain->xz;
-        else if (i == 3) set[i].tilt_target = domain->yz;
-      } else if (set[i].style == TRATE) {
-        double delt = (update->ntimestep - update->beginstep) * update->dt;
-        set[i].tilt_target = set[i].tilt_start * exp(set[i].rate*delt);
-        h_rate[i] = set[i].rate * domain->h[i];
-      } else if (set[i].style == WIGGLE) {
-        double delt = (update->ntimestep - update->beginstep) * update->dt;
-        set[i].tilt_target = set[i].tilt_start +
-          set[i].amplitude * sin(MY_2PI*delt/set[i].tperiod);
-        h_rate[i] = MY_2PI/set[i].tperiod * set[i].amplitude *
-          cos(MY_2PI*delt/set[i].tperiod);
-      } else if (set[i].style == VARIABLE) {
-        double delta_tilt = input->variable->compute_equal(set[i].hvar);
-        set[i].tilt_target = set[i].tilt_start + delta_tilt;
-        h_rate[i] = input->variable->compute_equal(set[i].hratevar);
-      } else {
-        set[i].tilt_target = set[i].tilt_start +
-          delta*(set[i].tilt_stop - set[i].tilt_start);
-      }
-
-      // tilt_target can be large positive or large negative value
-      // add/subtract box lengths until tilt_target is closest to current value
-
-      int idenom = 0;
-      if (i == 5) idenom = 0;
-      else if (i == 4) idenom = 0;
-      else if (i == 3) idenom = 1;
-      double denom = set[idenom].hi_target - set[idenom].lo_target;
-
-      double current = h[i]/h[idenom];
-
-      while (set[i].tilt_target/denom - current > 0.0)
-        set[i].tilt_target -= denom;
-      while (set[i].tilt_target/denom - current < 0.0)
-        set[i].tilt_target += denom;
-      if (fabs(set[i].tilt_target/denom - 1.0 - current) <
-          fabs(set[i].tilt_target/denom - current))
-        set[i].tilt_target -= denom;
-    }
-  }
-
-  if (varflag) modify->addstep_compute(update->ntimestep + nevery);
-
-  // if any tilt ratios exceed 0.5, set flip = 1 and compute new tilt values
-  // do not flip in x or y if non-periodic (can tilt but not flip)
-  //   this is b/c the box length would be changed (dramatically) by flip
-  // if yz tilt exceeded, adjust C vector by one B vector
-  // if xz tilt exceeded, adjust C vector by one A vector
-  // if xy tilt exceeded, adjust B vector by one A vector
-  // check yz first since it may change xz, then xz check comes after
-  // flip is performed on next timestep, before reneighboring in pre-exchange()
-
-  if (triclinic && flipflag) {
-    double xprd = set[0].hi_target - set[0].lo_target;
-    double yprd = set[1].hi_target - set[1].lo_target;
-    double xprdinv = 1.0 / xprd;
-    double yprdinv = 1.0 / yprd;
-    if (set[3].tilt_target*yprdinv < -0.5 ||
-                                     set[3].tilt_target*yprdinv > 0.5 ||
-        set[4].tilt_target*xprdinv < -0.5 ||
-                                     set[4].tilt_target*xprdinv > 0.5 ||
-        set[5].tilt_target*xprdinv < -0.5 ||
-                                     set[5].tilt_target*xprdinv > 0.5) {
-      set[3].tilt_flip = set[3].tilt_target;
-      set[4].tilt_flip = set[4].tilt_target;
-      set[5].tilt_flip = set[5].tilt_target;
-
-      flipxy = flipxz = flipyz = 0;
-
-      if (domain->yperiodic) {
-        if (set[3].tilt_flip*yprdinv < -0.5) {
-          set[3].tilt_flip += yprd;
-          set[4].tilt_flip += set[5].tilt_flip;
-          flipyz = 1;
-        } else if (set[3].tilt_flip*yprdinv > 0.5) {
-          set[3].tilt_flip -= yprd;
-          set[4].tilt_flip -= set[5].tilt_flip;
-          flipyz = -1;
-        }
-      }
-      if (domain->xperiodic) {
-        if (set[4].tilt_flip*xprdinv < -0.5) {
-          set[4].tilt_flip += xprd;
-          flipxz = 1;
-        }
-        if (set[4].tilt_flip*xprdinv > 0.5) {
-          set[4].tilt_flip -= xprd;
-          flipxz = -1;
-        }
-        if (set[5].tilt_flip*xprdinv < -0.5) {
-          set[5].tilt_flip += xprd;
-          flipxy = 1;
-        }
-        if (set[5].tilt_flip*xprdinv > 0.5) {
-          set[5].tilt_flip -= xprd;
-          flipxy = -1;
-        }
-      }
-
-      flip = 0;
-      if (flipxy || flipxz || flipyz) flip = 1;
-      if (flip) next_reneighbor = update->ntimestep + 1;
-    }
-  }
-
-  // convert atoms and rigid bodies to lamda coords
-
-  if (remapflag == Domain::X_REMAP) {
-    int nlocal = atom->nlocal;
-
-    domainKK->x2lamda(nlocal);
-
-    if (rfix.size() > 0) {
-      atomKK->sync(Host,ALL_MASK);
-      for (auto &ifix : rfix)
-        ifix->deform(0);
-      atomKK->modified(Host,ALL_MASK);
-    }
-  }
-
-  // reset global and local box to new size/shape
-  // only if deform fix is controlling the dimension
-
-  if (set[0].style) {
-    domain->boxlo[0] = set[0].lo_target;
-    domain->boxhi[0] = set[0].hi_target;
-  }
-  if (set[1].style) {
-    domain->boxlo[1] = set[1].lo_target;
-    domain->boxhi[1] = set[1].hi_target;
-  }
-  if (set[2].style) {
-    domain->boxlo[2] = set[2].lo_target;
-    domain->boxhi[2] = set[2].hi_target;
-  }
-  if (triclinic) {
-    if (set[3].style) domain->yz = set[3].tilt_target;
-    if (set[4].style) domain->xz = set[4].tilt_target;
-    if (set[5].style) domain->xy = set[5].tilt_target;
-  }
-
-  domain->set_global_box();
-  domain->set_local_box();
-
-  // convert atoms and rigid bodies back to box coords
-
-  if (remapflag == Domain::X_REMAP) {
-    int nlocal = atom->nlocal;
-
-    domainKK->lamda2x(nlocal);
-
-    if (rfix.size() > 0) {
-      atomKK->sync(Host,ALL_MASK);
-      for (auto &ifix : rfix)
-        ifix->deform(1);
-      atomKK->modified(Host,ALL_MASK);
-    }
-  }
-
-  // redo KSpace coeffs since box has changed
-
-  if (kspace_flag) force->kspace->setup();
+  atomKK->sync(Host,ALL_MASK);
+  FixDeform::end_of_step();
+  atomKK->modified(Host,ALL_MASK);
 }
-
-
diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h
index 32140c8766..6335732079 100644
--- a/src/KOKKOS/fix_deform_kokkos.h
+++ b/src/KOKKOS/fix_deform_kokkos.h
@@ -34,13 +34,9 @@ class FixDeformKokkos : public FixDeform {
   void pre_exchange() override;
   void end_of_step() override;
 
- private:
-  class DomainKokkos *domainKK;
-
 };
 
 }
 
 #endif
 #endif
-
diff --git a/src/KOKKOS/fix_efield_kokkos.cpp b/src/KOKKOS/fix_efield_kokkos.cpp
index 4009773982..b08542fd17 100644
--- a/src/KOKKOS/fix_efield_kokkos.cpp
+++ b/src/KOKKOS/fix_efield_kokkos.cpp
@@ -13,22 +13,23 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Trung Nguyen (U Chicago)
+   Contributing authors: Trung Nguyen (U Chicago)
+                         Mitch Murphy (alphataubio at gmail)
 ------------------------------------------------------------------------- */
 
 #include "fix_efield_kokkos.h"
 
 #include "atom_kokkos.h"
-#include "update.h"
-#include "modify.h"
-#include "domain_kokkos.h"
-#include "region.h"
-#include "input.h"
-#include "variable.h"
-#include "memory_kokkos.h"
-#include "error.h"
 #include "atom_masks.h"
+#include "domain_kokkos.h"
+#include "error.h"
+#include "input.h"
 #include "kokkos_base.h"
+#include "memory_kokkos.h"
+#include "modify_kokkos.h"
+#include "region.h"
+#include "update.h"
+#include "variable.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -44,12 +45,12 @@ FixEfieldKokkos<DeviceType>::FixEfieldKokkos(LAMMPS *lmp, int narg, char **arg)
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = EMPTY_MASK;
-  datamask_modify = EMPTY_MASK;
+  datamask_read = X_MASK | F_MASK | TORQUE_MASK | Q_MASK | MU_MASK | IMAGE_MASK | MASK_MASK;
+  datamask_modify = F_MASK | TORQUE_MASK;
 
   memory->destroy(efield);
   memoryKK->create_kokkos(k_efield,efield,maxatom,4,"efield:efield");
-  d_efield = k_efield.view<DeviceType>();
+  d_efield = k_efield.template view<DeviceType>();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -60,7 +61,7 @@ FixEfieldKokkos<DeviceType>::~FixEfieldKokkos()
   if (copymode) return;
 
   memoryKK->destroy_kokkos(k_efield,efield);
-  efield = nullptr;
+  memoryKK->destroy_kokkos(k_vatom,vatom);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -77,17 +78,30 @@ void FixEfieldKokkos<DeviceType>::init()
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-void FixEfieldKokkos<DeviceType>::post_force(int /*vflag*/)
+void FixEfieldKokkos<DeviceType>::post_force(int vflag)
 {
-  atomKK->sync(execution_space, X_MASK | F_MASK | Q_MASK | IMAGE_MASK | MASK_MASK);
+  atomKK->sync(execution_space, datamask_read);
 
-  x = atomKK->k_x.view<DeviceType>();
-  f = atomKK->k_f.view<DeviceType>();
-  q = atomKK->k_q.view<DeviceType>();
-  image = atomKK->k_image.view<DeviceType>();
-  mask = atomKK->k_mask.view<DeviceType>();
+  d_x = atomKK->k_x.template view<DeviceType>();
+  d_f = atomKK->k_f.template view<DeviceType>();
+  d_q = atomKK->k_q.template view<DeviceType>();
+  d_mu = atomKK->k_mu.template view<DeviceType>();
+  d_torque = atomKK->k_torque.template view<DeviceType>();
+  d_image = atomKK->k_image.template view<DeviceType>();
+  d_mask = atomKK->k_mask.template view<DeviceType>();
+  int nlocal = atomKK->nlocal;
 
-  int nlocal = atom->nlocal;
+  // virial setup
+
+  v_init(vflag);
+
+  // reallocate per-atom arrays if necessary
+
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"efield:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
 
   // update region if necessary
 
@@ -111,53 +125,24 @@ void FixEfieldKokkos<DeviceType>::post_force(int /*vflag*/)
     d_efield = k_efield.view<DeviceType>();
   }
 
-  fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0;
-  double_4 fsum_kk;
   force_flag = 0;
+  double result[10] = {0.0};
 
   if (varflag == CONSTANT) {
+
+    prd = domain->prd;
+    h = domain->h;
+    triclinic = domain->triclinic;
     copymode = 1;
 
-    // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below)
-    //Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant>(0,nlocal),*this,fsum_kk);
-
-    {
-    // local variables for lambda capture
-    auto prd = Few<double,3>(domain->prd);
-    auto h = Few<double,6>(domain->h);
-    auto triclinic = domain->triclinic;
-    auto l_ex = ex;
-    auto l_ey = ey;
-    auto l_ez = ez;
-
-    auto l_x = x;
-    auto l_q = q;
-    auto l_f = f;
-    auto l_mask = mask;
-    auto l_image = image;
-    auto l_groupbit = groupbit;
-
-    Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double_4& fsum_kk) {
-      if (l_mask[i] & l_groupbit) {
-        Few<double,3> x_i;
-        x_i[0] = l_x(i,0);
-        x_i[1] = l_x(i,1);
-        x_i[2] = l_x(i,2);
-        auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,l_image(i));
-        auto qtmp = l_q(i);
-        auto fx = qtmp * l_ex;
-        auto fy = qtmp * l_ey;
-        auto fz = qtmp * l_ez;
-        l_f(i,0) += fx;
-        l_f(i,1) += fy;
-        l_f(i,2) += fz;
-        fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2];
-        fsum_kk.d1 += fx;
-        fsum_kk.d2 += fy;
-        fsum_kk.d3 += fz;
-      }
-    },fsum_kk);
-    }
+    if(qflag && muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant<1,1> >(0,nlocal),*this,result);
+    else if(qflag && !muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant<1,0> >(0,nlocal),*this,result);
+    else if(!qflag && muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant<0,1> >(0,nlocal),*this,result);
+    else
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldConstant<0,0> >(0,nlocal),*this,result);
 
     copymode = 0;
 
@@ -167,19 +152,7 @@ void FixEfieldKokkos<DeviceType>::post_force(int /*vflag*/)
 
     atomKK->sync(Host,ALL_MASK); // this can be removed when variable class is ported to Kokkos
 
-    modify->clearstep_compute();
-
-    if (xstyle == EQUAL) ex = input->variable->compute_equal(xvar);
-    else if (xstyle == ATOM)
-      input->variable->compute_atom(xvar,igroup,&efield[0][0],4,0);
-    if (ystyle == EQUAL) ey = input->variable->compute_equal(yvar);
-    else if (ystyle == ATOM)
-      input->variable->compute_atom(yvar,igroup,&efield[0][1],4,0);
-    if (zstyle == EQUAL) ez = input->variable->compute_equal(zvar);
-    else if (zstyle == ATOM)
-      input->variable->compute_atom(zvar,igroup,&efield[0][2],4,0);
-
-    modify->addstep_compute(update->ntimestep + 1);
+    FixEfield::update_efield_variables();
 
     if (varflag == ATOM) {  // this can be removed when variable class is ported to Kokkos
       k_efield.modify<LMPHostType>();
@@ -187,121 +160,154 @@ void FixEfieldKokkos<DeviceType>::post_force(int /*vflag*/)
     }
 
     copymode = 1;
-    // It would be more concise to use the operators below, but there is still an issue with unwrap (TODO below)
-    //Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant>(0,nlocal),*this,fsum_kk);
-    {
-    // local variables for lambda capture
-    auto prd = Few<double,3>(domain->prd);
-    auto h = Few<double,6>(domain->h);
-    auto triclinic = domain->triclinic;
-    auto l_ex = ex;
-    auto l_ey = ey;
-    auto l_ez = ez;
-    auto l_d_efield = d_efield;
 
-    auto l_x = x;
-    auto l_q = q;
-    auto l_f = f;
-    auto l_mask = mask;
-    auto l_image = image;
-    auto l_groupbit = groupbit;
-    auto l_xstyle = xstyle;
-    auto l_ystyle = ystyle;
-    auto l_zstyle = zstyle;
-
-    Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(const int& i, double_4& fsum_kk) {
-      if (l_mask[i] & l_groupbit) {
-        Few<double,3> x_i;
-        x_i[0] = l_x(i,0);
-        x_i[1] = l_x(i,1);
-        x_i[2] = l_x(i,2);
-        auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,l_image(i));
-        auto qtmp = l_q(i);
-        auto fx = qtmp * l_ex;
-        auto fy = qtmp * l_ey;
-        auto fz = qtmp * l_ez;
-        if (l_xstyle == ATOM) l_f(i,0) += qtmp * l_d_efield(i,0);
-        else if (l_xstyle) l_f(i,0) += fx;
-        if (l_ystyle == ATOM) l_f(i,1) += qtmp * l_d_efield(i,1);
-        else if (l_ystyle) l_f(i,1) += fy;
-        if (l_zstyle == ATOM) l_f(i,2) += qtmp * l_d_efield(i,2);
-        else if (l_zstyle) l_f(i,2) += fz;
-        fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2];
-        fsum_kk.d1 += fx;
-        fsum_kk.d2 += fy;
-        fsum_kk.d3 += fz;
-      }
-    },fsum_kk);
-    }
+    if(qflag && muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant<1,1> >(0,nlocal),*this,result);
+    else if(qflag && !muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant<1,0> >(0,nlocal),*this,result);
+    else if(!qflag && muflag)
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant<0,1> >(0,nlocal),*this,result);
+    else
+      Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixEfieldNonConstant<0,0> >(0,nlocal),*this,result);
 
     copymode = 0;
+
   }
 
-  atomKK->modified(execution_space, F_MASK);
+  atomKK->modified(execution_space, datamask_modify);
 
-  fsum[0] = fsum_kk.d0;
-  fsum[1] = fsum_kk.d1;
-  fsum[2] = fsum_kk.d2;
-  fsum[3] = fsum_kk.d3;
-}
+  fsum[0]=result[0];
+  fsum[1]=result[1];
+  fsum[2]=result[2];
+  fsum[3]=result[3];
 
-template<class DeviceType>
-KOKKOS_INLINE_FUNCTION
-void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant, const int &i, double_4& fsum_kk) const {
-  if (mask[i] & groupbit) {
-    if (region && !d_match[i]) return;
+  if (vflag_global) {
+    virial[0] += result[4];
+    virial[1] += result[5];
+    virial[2] += result[6];
+    virial[3] += result[7];
+    virial[4] += result[8];
+    virial[5] += result[9];
+  }
 
-    auto prd = Few<double,3>(domain->prd);
-    auto h = Few<double,6>(domain->h);
-    auto triclinic = domain->triclinic;
-    Few<double,3> x_i;
-    x_i[0] = x(i,0);
-    x_i[1] = x(i,1);
-    x_i[2] = x(i,2);
-    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
-    const F_FLOAT qtmp = q(i);
-    const F_FLOAT fx = qtmp * ex;
-    const F_FLOAT fy = qtmp * ey;
-    const F_FLOAT fz = qtmp * ez;
-    f(i,0) += fx;
-    f(i,1) += fy;
-    f(i,2) += fz;
-    // TODO: access to unwrap below crashes
-    fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2];
-    fsum_kk.d1 += fx;
-    fsum_kk.d2 += fy;
-    fsum_kk.d3 += fz;
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
   }
 }
 
 template<class DeviceType>
+template<int QFLAG, int MUFLAG>
 KOKKOS_INLINE_FUNCTION
-void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldNonConstant, const int &i, double_4& fsum_kk) const {
-  auto prd = Few<double,3>(domain->prd);
-  auto h = Few<double,6>(domain->h);
-  auto triclinic = domain->triclinic;
-  if (mask[i] & groupbit) {
+void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldConstant<QFLAG,MUFLAG>, const int &i, value_type result) const {
+  if ( QFLAG && (d_mask(i) & groupbit)) {
     if (region && !d_match[i]) return;
+
     Few<double,3> x_i;
-    x_i[0] = x(i,0);
-    x_i[1] = x(i,1);
-    x_i[2] = x(i,2);
-    auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
-    const F_FLOAT qtmp = q[i];
-    const F_FLOAT fx = qtmp * ex;
-    const F_FLOAT fy = qtmp * ey;
-    const F_FLOAT fz = qtmp * ez;
-    if (xstyle == ATOM) f(i,0) += d_efield(i,0);
-    else if (xstyle) f(i,0) += fx;
-    if (ystyle == ATOM) f(i,1) += d_efield(i,1);
-    else if (ystyle) f(i,1) += fy;
-    if (zstyle == ATOM) f(i,2) += d_efield(i,2);
-    else if (zstyle) f(i,2) += fz;
-    // TODO: access to unwrap below crashes
-    fsum_kk.d0 -= fx * unwrap[0] + fy * unwrap[1] + fz * unwrap[2];
-    fsum_kk.d1 += fx;
-    fsum_kk.d2 += fy;
-    fsum_kk.d3 += fz;
+    x_i[0] = d_x(i,0);
+    x_i[1] = d_x(i,1);
+    x_i[2] = d_x(i,2);
+    auto unwrapKK = DomainKokkos::unmap(prd,h,triclinic,x_i,d_image(i));
+    const F_FLOAT fx = d_q(i) * ex;
+    const F_FLOAT fy = d_q(i) * ey;
+    const F_FLOAT fz = d_q(i) * ez;
+    d_f(i,0) += fx;
+    d_f(i,1) += fy;
+    d_f(i,2) += fz;
+    result[0] -= fx * unwrapKK[0] + fy * unwrapKK[1] + fz * unwrapKK[2];
+    result[1] += fx;
+    result[2] += fy;
+    result[3] += fz;
+
+    if (evflag) {
+      double v[6];
+      v[0] = fx * unwrapKK[0];
+      v[1] = fy * unwrapKK[1];
+      v[2] = fz * unwrapKK[2];
+      v[3] = fx * unwrapKK[1];
+      v[4] = fx * unwrapKK[2];
+      v[5] = fy * unwrapKK[2];
+      v_tally(result, i, v);
+    }
+
+  }
+
+  if (MUFLAG && (d_mask(i) & groupbit)) {
+    if (region && !d_match[i]) return;
+    d_torque(i,0) += ez * d_mu(i,1) - ey * d_mu(i,2);
+    d_torque(i,1) += ex * d_mu(i,2) - ez * d_mu(i,0);
+    d_torque(i,2) += ey * d_mu(i,0) - ex * d_mu(i,1);
+    result[0] -= d_mu(i,0) * ex + d_mu(i,1) * ey + d_mu(i,2) * ez;
+  }
+}
+
+template<class DeviceType>
+template<int QFLAG, int MUFLAG>
+KOKKOS_INLINE_FUNCTION
+void FixEfieldKokkos<DeviceType>::operator()(TagFixEfieldNonConstant<QFLAG,MUFLAG>, const int &i, value_type result) const {
+  if ( QFLAG && (d_mask(i) & groupbit)) {
+    if (region && !d_match[i]) return;
+
+    F_FLOAT fx, fy, fz;
+
+    if (xstyle == ATOM) fx = qe2f * d_q(i) * d_efield(i,0);
+    else fx = d_q(i) * ex;
+    if (ystyle == ATOM) fy = qe2f * d_q(i) * d_efield(i,1);
+    else fy = d_q(i) * ey;
+    if (zstyle == ATOM) fz = qe2f * d_q(i) * d_efield(i,2);
+    else fz = d_q(i) * ez;
+
+    d_f(i,0) += fx;
+    d_f(i,1) += fy;
+    d_f(i,2) += fz;
+    result[1] += fx;
+    result[2] += fy;
+    result[3] += fz;
+
+    if (pstyle == ATOM) result[0] += qe2f * d_q(i) * d_efield(i,3);
+    else if (estyle == ATOM) result[0] += d_efield(i,3);
+  }
+
+  if (MUFLAG && (d_mask(i) & groupbit)) {
+    if (region && !d_match[i]) return;
+    d_torque(i,0) += ez * d_mu(i,1) - ey * d_mu(i,2);
+    d_torque(i,1) += ex * d_mu(i,2) - ez * d_mu(i,0);
+    d_torque(i,2) += ey * d_mu(i,0) - ex * d_mu(i,1);
+
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally virial into global and per-atom accumulators
+   i = local index of atom
+   v = total virial for the interaction
+   increment global virial by v
+   increment per-atom virial by v
+   this method can be used when fix computes forces in post_force()
+   and the force depends on a distance to some external object
+     e.g. fix wall/lj93: compute virial only on owned atoms
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixEfieldKokkos<DeviceType>::v_tally(value_type result, int i, double *v) const
+{
+  if (vflag_global) {
+    result[4] += v[0];
+    result[5] += v[1];
+    result[6] += v[2];
+    result[7] += v[3];
+    result[8] += v[4];
+    result[9] += v[5];
+  }
+
+  if (vflag_atom) {
+    Kokkos::atomic_add(&(d_vatom(i,0)),v[0]);
+    Kokkos::atomic_add(&(d_vatom(i,1)),v[1]);
+    Kokkos::atomic_add(&(d_vatom(i,2)),v[2]);
+    Kokkos::atomic_add(&(d_vatom(i,3)),v[3]);
+    Kokkos::atomic_add(&(d_vatom(i,4)),v[4]);
+    Kokkos::atomic_add(&(d_vatom(i,5)),v[5]);
   }
 }
 
@@ -311,4 +317,3 @@ template class FixEfieldKokkos<LMPDeviceType>;
 template class FixEfieldKokkos<LMPHostType>;
 #endif
 }
-
diff --git a/src/KOKKOS/fix_efield_kokkos.h b/src/KOKKOS/fix_efield_kokkos.h
index d159473d1d..e8e4df9695 100644
--- a/src/KOKKOS/fix_efield_kokkos.h
+++ b/src/KOKKOS/fix_efield_kokkos.h
@@ -25,35 +25,20 @@ FixStyle(efield/kk/host,FixEfieldKokkos<LMPHostType>);
 
 #include "fix_efield.h"
 #include "kokkos_type.h"
+#include "kokkos_few.h"
 
 namespace LAMMPS_NS {
 
-struct e_double_4 {
-  double d0, d1, d2, d3;
-  KOKKOS_INLINE_FUNCTION
-  e_double_4() {
-    d0 = d1 = d2 = d3 = 0.0;
-  }
-  KOKKOS_INLINE_FUNCTION
-  e_double_4& operator+=(const e_double_4 &rhs) {
-    d0 += rhs.d0;
-    d1 += rhs.d1;
-    d2 += rhs.d2;
-    d3 += rhs.d3;
-    return *this;
-  }
-};
-typedef e_double_4 double_4;
-
+template<int QFLAG, int MUFLAG>
 struct TagFixEfieldConstant{};
 
+template<int QFLAG, int MUFLAG>
 struct TagFixEfieldNonConstant{};
 
 template<class DeviceType>
 class FixEfieldKokkos : public FixEfield {
  public:
   typedef DeviceType device_type;
-  typedef double_4 value_type;
   typedef ArrayTypes<DeviceType> AT;
 
   FixEfieldKokkos(class LAMMPS *, int, char **);
@@ -61,22 +46,40 @@ class FixEfieldKokkos : public FixEfield {
   void init() override;
   void post_force(int) override;
 
-  KOKKOS_INLINE_FUNCTION
-  void operator()(TagFixEfieldConstant, const int&, double_4&) const;
+  typedef double value_type[];
+  const int value_count = 10;
 
+  template<int QFLAG, int MUFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator()(TagFixEfieldNonConstant, const int&, double_4&) const;
+  void operator()(TagFixEfieldConstant<QFLAG,MUFLAG>, const int&, value_type) const;
+
+  template<int QFLAG, int MUFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFixEfieldNonConstant<QFLAG,MUFLAG>, const int&, value_type) const;
 
  private:
+
   DAT::tdual_ffloat_2d k_efield;
   typename AT::t_ffloat_2d_randomread d_efield;
   typename AT::t_int_1d d_match;
 
-  typename AT::t_x_array_randomread x;
-  typename AT::t_float_1d_randomread q;
-  typename AT::t_f_array f;
-  typename AT::t_imageint_1d_randomread image;
-  typename AT::t_int_1d_randomread mask;
+  typename AT::t_x_array_randomread d_x;
+  typename AT::t_float_1d_randomread d_q;
+  typename AT::t_mu_array_randomread d_mu;
+  typename AT::t_f_array d_f;
+  typename AT::t_f_array d_torque;
+  typename AT::t_imageint_1d_randomread d_image;
+  typename AT::t_int_1d_randomread d_mask;
+
+  Few<double,3> prd;
+  Few<double,6> h;
+  int triclinic;
+
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_virial_array d_vatom;
+
+  KOKKOS_INLINE_FUNCTION
+  void v_tally(value_type, int, double*) const;
 };
 
 }
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 1b87b3c775..b3614488b5 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -13,7 +13,8 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Stan Moore (SNL)
+   Contributing authors: Stan Moore (SNL)
+                         Mitch Murphy (alphataubio@gmail.com)
 ------------------------------------------------------------------------- */
 
 #include "fix_nh_kokkos.h"
@@ -37,6 +38,7 @@ using namespace FixConst;
 
 static constexpr double DELTAFLIP = 0.1;
 static constexpr double TILTMAX = 1.5;
+static constexpr double EPSILON = 1.0e-6;
 
 enum{NOBIAS,BIAS};
 enum{NONE,XYZ,XY,YZ,XZ};
@@ -50,6 +52,7 @@ template<class DeviceType>
 FixNHKokkos<DeviceType>::FixNHKokkos(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg)
 {
   kokkosable = 1;
+  atomKK = (AtomKokkos *)atom;
   domainKK = (DomainKokkos *) domain;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 
@@ -89,18 +92,21 @@ void FixNHKokkos<DeviceType>::setup(int /*vflag*/)
   } else if (pstat_flag) {
 
     // t0 = reference temperature for masses
+    // set equal to either ptemp or the current temperature
     // cannot be done in init() b/c temperature cannot be called there
     // is b/c Modify::init() inits computes after fixes due to dof dependence
-    // guesstimate a unit-dependent t0 if actual T = 0.0
+    // error if T less than 1e-6
     // if it was read in from a restart file, leave it be
 
     if (t0 == 0.0) {
-      atomKK->sync(temperature->execution_space,temperature->datamask_read);
-      t0 = temperature->compute_scalar();
-      atomKK->modified(temperature->execution_space,temperature->datamask_modify);
-      if (t0 == 0.0) {
-        if (strcmp(update->unit_style,"lj") == 0) t0 = 1.0;
-        else t0 = 300.0;
+      if (p_temp_flag) {
+        t0 = p_temp;
+      } else {
+        atomKK->sync(temperature->execution_space,temperature->datamask_read);
+        t0 = temperature->compute_scalar();
+        atomKK->modified(temperature->execution_space,temperature->datamask_modify);
+        if (t0 < EPSILON)
+          error->all(FLERR,"Current temperature too close to zero, consider using ptemp keyword");
       }
     }
     t_target = t0;
@@ -298,13 +304,14 @@ void FixNHKokkos<DeviceType>::remap()
 
   // convert pertinent atoms and rigid bodies to lamda coords
 
-  domainKK->x2lamda(nlocal);
-  //if (allremap) domainKK->x2lamda(nlocal);
-  //else {
-  //  for (i = 0; i < nlocal; i++)
-  //    if (mask[i] & dilate_group_bit)
-  //      domain->x2lamda(x[i],x[i]);
-  //}
+  x = atomKK->k_x.template view<DeviceType>();
+
+  if (allremap) domainKK->x2lamda(nlocal);
+  else {
+    for ( int i = 0; i < nlocal; i++)
+      if (mask[i] & dilate_group_bit)
+        domainKK->x2lamda(&x(i,0), &x(i,0));
+  }
 
   if (rfix.size() > 0)
     error->all(FLERR,"Cannot (yet) use rigid bodies with fix nh and Kokkos");
@@ -446,13 +453,12 @@ void FixNHKokkos<DeviceType>::remap()
 
   // convert pertinent atoms and rigid bodies back to box coords
 
-  domainKK->lamda2x(nlocal);
-  //if (allremap) domainKK->lamda2x(nlocal);
-  //else {
-  //  for (i = 0; i < nlocal; i++)
-  //    if (mask[i] & dilate_group_bit)
-  //      domain->lamda2x(x[i],x[i]);
-  //}
+  if (allremap) domainKK->lamda2x(nlocal);
+  else {
+    for ( int i = 0; i < nlocal; i++)
+      if (mask[i] & dilate_group_bit)
+        domainKK->lamda2x(&x(i,0), &x(i,0));
+  }
 
   // for (auto &ifix : rfix) ifix->deform(1);
 }
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
index 93bcc9abc9..1bcf61b58c 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp
@@ -12,11 +12,19 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Mitch Murphy (alphataubio@gmail.com)
+------------------------------------------------------------------------- */
+
 #include "fix_wall_lj93_kokkos.h"
 
+#include "atom_masks.h"
 #include "atom_kokkos.h"
 #include "error.h"
-#include "atom_masks.h"
+#include "input.h"
+#include "memory_kokkos.h"
+
+#include <iostream>
 
 using namespace LAMMPS_NS;
 
@@ -29,9 +37,91 @@ FixWallLJ93Kokkos<DeviceType>::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **a
   kokkosable = 1;
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
-  datamask_read = EMPTY_MASK;
-  datamask_modify = EMPTY_MASK;
-  virial_global_flag = virial_peratom_flag = 0;
+  datamask_read = X_MASK | V_MASK | MASK_MASK;
+  datamask_modify = F_MASK;
+
+  memoryKK->create_kokkos(k_cutoff,6,"wall_lj93:cutoff");
+  memoryKK->create_kokkos(k_coeff1,6,"wall_lj93:coeff1");
+  memoryKK->create_kokkos(k_coeff2,6,"wall_lj93:coeff2");
+  memoryKK->create_kokkos(k_coeff3,6,"wall_lj93:coeff3");
+  memoryKK->create_kokkos(k_coeff4,6,"wall_lj93:coeff4");
+  memoryKK->create_kokkos(k_offset,6,"wall_lj93:offset");
+
+  d_cutoff = k_cutoff.template view<DeviceType>();
+  d_coeff1 = k_coeff1.template view<DeviceType>();
+  d_coeff2 = k_coeff2.template view<DeviceType>();
+  d_coeff3 = k_coeff3.template view<DeviceType>();
+  d_coeff4 = k_coeff4.template view<DeviceType>();
+  d_offset = k_offset.template view<DeviceType>();
+}
+
+template<class DeviceType>
+FixWallLJ93Kokkos<DeviceType>::~FixWallLJ93Kokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_cutoff);
+  memoryKK->destroy_kokkos(k_coeff1);
+  memoryKK->destroy_kokkos(k_coeff2);
+  memoryKK->destroy_kokkos(k_coeff3);
+  memoryKK->destroy_kokkos(k_coeff4);
+  memoryKK->destroy_kokkos(k_offset);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallLJ93Kokkos<DeviceType>::precompute(int m)
+{
+  FixWallLJ93::precompute(m);
+
+  for( int i=0 ; i<6 ; i++ ) {
+    k_cutoff.h_view(i) = cutoff[i];
+    k_coeff1.h_view(i) = coeff1[i];
+    k_coeff2.h_view(i) = coeff2[i];
+    k_coeff3.h_view(i) = coeff3[i];
+    k_coeff4.h_view(i) = coeff4[i];
+    k_offset.h_view(i) = offset[i];
+  }
+
+  k_cutoff.template modify<LMPHostType>();
+  k_coeff1.template modify<LMPHostType>();
+  k_coeff2.template modify<LMPHostType>();
+  k_coeff3.template modify<LMPHostType>();
+  k_coeff4.template modify<LMPHostType>();
+  k_offset.template modify<LMPHostType>();
+
+  k_cutoff.template sync<DeviceType>();
+  k_coeff1.template sync<DeviceType>();
+  k_coeff2.template sync<DeviceType>();
+  k_coeff3.template sync<DeviceType>();
+  k_coeff4.template sync<DeviceType>();
+  k_offset.template sync<DeviceType>();
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+template <class DeviceType>
+void FixWallLJ93Kokkos<DeviceType>::post_force(int vflag)
+{
+
+  // reallocate per-atom arrays if necessary
+
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"wall_lj93:vatom");
+    d_vatom = k_vatom.template view<DeviceType>();
+  }
+
+  FixWallLJ93::post_force(vflag);
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.template sync<LMPHostType>();
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -47,47 +137,89 @@ void FixWallLJ93Kokkos<DeviceType>::wall_particle(int m_in, int which, double co
   m = m_in;
   coord = coord_in;
 
-  atomKK->sync(execution_space, X_MASK|F_MASK|MASK_MASK);
-  x = atomKK->k_x.view<DeviceType>();
-  f = atomKK->k_f.view<DeviceType>();
-  mask = atomKK->k_mask.view<DeviceType>();
-
-  int nlocal = atom->nlocal;
+  atomKK->sync(execution_space,datamask_read);
+  d_x = atomKK->k_x.template view<DeviceType>();
+  d_f = atomKK->k_f.template view<DeviceType>();
+  d_mask = atomKK->k_mask.template view<DeviceType>();
+  int nlocal = atomKK->nlocal;
 
   dim = which / 2;
   side = which % 2;
   if (side == 0) side = -1;
 
+  double result[13] = {0.0};
+
   copymode = 1;
-  FixWallLJ93KokkosFunctor<DeviceType> wp_functor(this);
-  Kokkos::parallel_reduce(nlocal,wp_functor,ewall);
+  Kokkos::parallel_reduce(nlocal,*this,result);
   copymode = 0;
 
-  atomKK->modified(execution_space, F_MASK);
+  ewall[0] += result[0];
+  ewall[m+1] += result[m+1];
+  atomKK->modified(execution_space,datamask_modify);
+
+  if (vflag_global) {
+    virial[0] += result[7];
+    virial[1] += result[8];
+    virial[2] += result[9];
+    virial[3] += result[10];
+    virial[4] += result[11];
+    virial[5] += result[12];
+  }
 }
 
 template <class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void FixWallLJ93Kokkos<DeviceType>::wall_particle_item(int i, value_type ewall) const {
-  if (mask(i) & groupbit) {
+void FixWallLJ93Kokkos<DeviceType>::operator()(const int &i, value_type result) const {
+  if (d_mask(i) & groupbit) {
     double delta;
-    if (side < 0) delta = x(i,dim) - coord;
-    else delta = coord - x(i,dim);
-    if (delta >= cutoff[m]) return;
+    if (side < 0) delta = d_x(i,dim) - coord;
+    else delta = coord - d_x(i,dim);
+    if (delta >= d_cutoff(m)) return;
     if (delta <= 0.0)
       Kokkos::abort("Particle on or inside fix wall surface");
     double rinv = 1.0/delta;
     double r2inv = rinv*rinv;
     double r4inv = r2inv*r2inv;
     double r10inv = r4inv*r4inv*r2inv;
-    double fwall = side * (coeff1[m]*r10inv - coeff2[m]*r4inv);
-    f(i,dim) -= fwall;
-    ewall[0] += coeff3[m]*r4inv*r4inv*rinv -
-      coeff4[m]*r2inv*rinv - offset[m];
-    ewall[m+1] += fwall;
+    double fwall = side * (d_coeff1(m)*r10inv - d_coeff2(m)*r4inv);
+    d_f(i,dim) -= fwall;
+    result[0] += d_coeff3(m)*r4inv*r4inv*rinv - d_coeff4(m)*r2inv*rinv - d_offset(m);
+    result[m+1] += fwall;
+
+    if (evflag) {
+      double vn;
+      if (side < 0)
+        vn = -fwall * delta;
+      else
+        vn = fwall * delta;
+      v_tally(result, dim, i, vn);
+    }
   }
 }
 
+/* ----------------------------------------------------------------------
+   tally virial component into global and per-atom accumulators
+   n = index of virial component (0-5)
+   i = local index of atom
+   vn = nth component of virial for the interaction
+   increment nth component of global virial by vn
+   increment nth component of per-atom virial by vn
+   this method can be used when fix computes forces in post_force()
+   and the force depends on a distance to some external object
+     e.g. fix wall/lj93: compute virial only on owned atoms
+------------------------------------------------------------------------- */
+
+template <class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void FixWallLJ93Kokkos<DeviceType>::v_tally(value_type result, int n, int i, double vn) const
+{
+  if (vflag_global)
+    result[n+7] += vn;
+
+  if (vflag_atom)
+    Kokkos::atomic_add(&(d_vatom(i,n)),vn);
+}
+
 namespace LAMMPS_NS {
 template class FixWallLJ93Kokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h
index 720e586f5d..df34712a88 100644
--- a/src/KOKKOS/fix_wall_lj93_kokkos.h
+++ b/src/KOKKOS/fix_wall_lj93_kokkos.h
@@ -33,38 +33,37 @@ class FixWallLJ93Kokkos : public FixWallLJ93 {
  public:
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
-  typedef double value_type[];
 
   FixWallLJ93Kokkos(class LAMMPS *, int, char **);
+  ~FixWallLJ93Kokkos() override;
+  void precompute(int) override;
+  void post_force(int) override;
   void wall_particle(int, int, double) override;
 
   int m;
 
+  typedef double value_type[];
+  const int value_count = 13;
+
   KOKKOS_INLINE_FUNCTION
-  void wall_particle_item(int, value_type) const;
+  void operator()(const int&, value_type) const;
 
  private:
   int dim,side;
   double coord;
 
-  typename AT::t_x_array x;
-  typename AT::t_f_array f;
-  typename AT::t_int_1d mask;
-};
+  typename AT::t_x_array d_x;
+  typename AT::t_f_array d_f;
+  typename AT::t_int_1d d_mask;
 
-template <class DeviceType>
-struct FixWallLJ93KokkosFunctor  {
-  typedef DeviceType device_type ;
-  typedef double value_type[];
-  const int value_count;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_virial_array d_vatom;
+
+  typename AT::tdual_ffloat_1d k_cutoff,k_coeff1,k_coeff2,k_coeff3,k_coeff4,k_offset;
+  typename AT::t_ffloat_1d d_cutoff,d_coeff1,d_coeff2,d_coeff3,d_coeff4,d_offset;
 
-  FixWallLJ93Kokkos<DeviceType> c;
-  FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos<DeviceType>* c_ptr):
-    value_count(c_ptr->m+1), c(*c_ptr) {}
   KOKKOS_INLINE_FUNCTION
-  void operator()(const int i, value_type ewall) const {
-    c.wall_particle_item(i,ewall);
-  }
+  void v_tally(value_type, int, int, double) const;
 };
 
 }
diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
index 731ce11f10..21a7b84aef 100644
--- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp
+++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp
@@ -23,10 +23,6 @@
 
 using namespace LAMMPS_NS;
 
-enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5};
-enum{NONE=0,EDGE,CONSTANT,VARIABLE};
-
-
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp
index 84c584a5cc..017f0e28da 100644
--- a/src/KOKKOS/math_special_kokkos.cpp
+++ b/src/KOKKOS/math_special_kokkos.cpp
@@ -18,7 +18,7 @@ using namespace LAMMPS_NS;
  *
  * Copyright:
  *   (C) 2012 Massachusetts Institute of Technology
- *   (C) 2013 Forschungszentrum Jülich GmbH
+ *   (C) 2013 Forschungszentrum Juelich GmbH
  *
  * Licence:
  *   Permission is hereby granted, free of charge, to any person obtaining
@@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
  *
  * Authors:
  *   Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author
- *   Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer
+ *   Joachim Wuttke, Forschungszentrum Juelich, 2013, package maintainer
  *
  * Website:
  *   https://jugit.fz-juelich.de/mlz/libcerf
diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp
index da7660d0d0..8f83be6bda 100644
--- a/src/KOKKOS/pair_uf3_kokkos.cpp
+++ b/src/KOKKOS/pair_uf3_kokkos.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
+                        Hendrik Krass (Univ. of Constance),
                         Matthias Rupp (Luxembourg Institute of Science and Technology),
                         Richard Hennig (Univ of Florida)
 ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pair_uf3_kokkos.h b/src/KOKKOS/pair_uf3_kokkos.h
index 952e2aba25..b3a4689e9d 100644
--- a/src/KOKKOS/pair_uf3_kokkos.h
+++ b/src/KOKKOS/pair_uf3_kokkos.h
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
+                        Hendrik Krass (Univ. of Constance),
                         Matthias Rupp (Luxembourg Institute of Science and Technology),
                         Richard Hennig (Univ of Florida)
 ---------------------------------------------------------------------- */
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index 1e19363212..d4f8cd4ec4 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -13,7 +13,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Dominik Wójt (Wroclaw University of Technology)
+   Contributing author: Dominik Wojt (Wroclaw University of Technology)
      based on pair_airebo by Ase Henry (MIT)
 ------------------------------------------------------------------------- */
 
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 8807de18ad..1348f1248e 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -82,7 +82,7 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) :
 
   memory->create(type_list, atom->ntypes, "atom/swap:type_list");
   memory->create(mu, atom->ntypes + 1, "atom/swap:mu");
-  for (int i = 1; i <= atom->ntypes; i++) mu[i] = 0.0;
+  for (int i = 0; i <= atom->ntypes; i++) mu[i] = 0.0;
 
   // read options from end of input line
 
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index 13caa1e984..b08d8380b3 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Sebastian Hütter (OvGU)
+   Contributing author: Sebastian Huetter (OvGU)
 ------------------------------------------------------------------------- */
 
 #include "meam.h"
diff --git a/src/MEAM/meam_impl.cpp b/src/MEAM/meam_impl.cpp
index 41248c192b..8f54141396 100644
--- a/src/MEAM/meam_impl.cpp
+++ b/src/MEAM/meam_impl.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Sebastian Hütter (OvGU)
+   Contributing author: Sebastian Huetter (OvGU)
 ------------------------------------------------------------------------- */
 
 #include "meam.h"
diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index ce756051e4..7527d5806b 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -829,7 +829,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
     case L12:
       *rho01 = 8 * rhoa01 + 4 * rhoa02;
       *rho02 = 12 * rhoa01;
-      if (ialloy ==1){
+      if (ialloy == 1) {
         *rho21 = 8. / 3. * MathSpecial::square(rhoa21 * t2_meam[a] - rhoa22 * t2_meam[b]);
         denom = 8 * rhoa01 * MathSpecial::square(t2_meam[a]) + 4 * rhoa02 * MathSpecial::square(t2_meam[b]);
         if (denom > 0.)
@@ -837,6 +837,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
       } else
         *rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
       if (msmeamflag) {
+        *rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
         *rho2m1 = 8. / 3. * (rhoa2m1 - rhoa2m2) * (rhoa2m1 - rhoa2m2);
       }
       break;
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 8f5b415cd2..9c0ba2bee9 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -547,9 +547,9 @@ void PairMEAM::read_user_meam_file(const std::string &userfile)
 
   // open user param file on proc 0
 
-  std::shared_ptr<PotentialFileReader> reader;
+  PotentialFileReader *reader = nullptr;
 
-  if (comm->me == 0) reader = std::make_shared<PotentialFileReader>(lmp, userfile, "MEAM");
+  if (comm->me == 0) reader = new PotentialFileReader(lmp, userfile, "MEAM");
 
   // read settings
   // pass them one at a time to MEAM package
@@ -623,6 +623,7 @@ void PairMEAM::read_user_meam_file(const std::string &userfile)
                  keyword, descr[errorflag]);
     }
   }
+  if (comm->me == 0) delete reader;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp
index 80666790e2..68b552e9c1 100644
--- a/src/MISC/fix_ipi.cpp
+++ b/src/MISC/fix_ipi.cpp
@@ -40,7 +40,7 @@ using namespace FixConst;
  * Please cite:
  * Ceriotti, M., More, J., & Manolopoulos, D. E. (2014).
  * i-PI: A Python interface for ab initio path integral molecular dynamics simulations.
- * Computer Physics Communications, 185, 1019–1026. doi:10.1016/j.cpc.2013.10.027
+ * Computer Physics Communications, 185, 1019-1026. doi:10.1016/j.cpc.2013.10.027
  * And see [https://github.com/i-pi/i-pi] to download a version of i-PI
  ******************************************************************************************/
 
diff --git a/src/ML-IAP/mliap_model_nn.cpp b/src/ML-IAP/mliap_model_nn.cpp
index 6695109f91..2273594c5b 100644
--- a/src/ML-IAP/mliap_model_nn.cpp
+++ b/src/ML-IAP/mliap_model_nn.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Pedro Antonio Santos Flórez (UNLV)
+   Contributing author: Pedro Antonio Santos Florez (UNLV)
 ------------------------------------------------------------------------- */
 
 #include "mliap_model_nn.h"
diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp
index d9833f5422..1fec4e5d75 100644
--- a/src/ML-SNAP/sna.cpp
+++ b/src/ML-SNAP/sna.cpp
@@ -1580,8 +1580,8 @@ double SNA::compute_dsfac(double r, double rcut, double sinner, double dinner)
       else if (r <= rmin0) sfac_outer = 1.0;
       else if (r > rcut) sfac_outer = 0.0;
       else {
-	double rcutfac = MY_PI / (rcut - rmin0);
-	sfac_outer = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0);
+        double rcutfac = MY_PI / (rcut - rmin0);
+        sfac_outer = 0.5 * (cos((r - rmin0) * rcutfac) + 1.0);
       }
 
       // calculate sfac_inner
diff --git a/src/ML-UF3/pair_uf3.cpp b/src/ML-UF3/pair_uf3.cpp
index 1f91f25f5b..56b99f72b0 100644
--- a/src/ML-UF3/pair_uf3.cpp
+++ b/src/ML-UF3/pair_uf3.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
+                        Hendrik Krass (Univ. of Constance),
                         Matthias Rupp (Luxembourg Institute of Science and Technology),
                         Richard Hennig (Univ of Florida)
 ---------------------------------------------------------------------- */
diff --git a/src/ML-UF3/pair_uf3.h b/src/ML-UF3/pair_uf3.h
index 58a951c4c2..35b268e080 100644
--- a/src/ML-UF3/pair_uf3.h
+++ b/src/ML-UF3/pair_uf3.h
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Ajinkya Hire (Univ. of Florida),
-                        Hendrik Kraß (Univ. of Constance),
+                        Hendrik Krass (Univ. of Constance),
                         Matthias Rupp (Luxembourg Institute of Science and Technology),
                         Richard Hennig (Univ of Florida)
 ---------------------------------------------------------------------- */
diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp
index c6a9f50e66..0ce9d4a064 100644
--- a/src/MOLECULE/angle_cosine_squared.cpp
+++ b/src/MOLECULE/angle_cosine_squared.cpp
@@ -291,3 +291,15 @@ void AngleCosineSquared::born_matrix(int type, int i1, int i2, int i3, double &d
   du2 = 2 * k[type];
   du = du2 * dcostheta;
 }
+
+/* ----------------------------------------------------------------------
+   return ptr to internal members upon request
+------------------------------------------------------------------------ */
+
+void *AngleCosineSquared::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str, "k") == 0) return (void *) k;
+  if (strcmp(str, "theta0") == 0) return (void *) theta0;
+  return nullptr;
+}
diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h
index 48cd50ce02..8d01b55ace 100644
--- a/src/MOLECULE/angle_cosine_squared.h
+++ b/src/MOLECULE/angle_cosine_squared.h
@@ -36,6 +36,7 @@ class AngleCosineSquared : public Angle {
   void write_data(FILE *) override;
   double single(int, int, int, int) override;
   void born_matrix(int type, int i1, int i2, int i3, double &du, double &du2) override;
+  void *extract(const char *, int &) override;
 
  protected:
   double *k, *theta0;
diff --git a/src/PLUMED/fix_plumed.cpp b/src/PLUMED/fix_plumed.cpp
index 2bf56acbbf..ec23e42ddb 100644
--- a/src/PLUMED/fix_plumed.cpp
+++ b/src/PLUMED/fix_plumed.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -49,36 +48,31 @@ static const char plumed_default_kernel[] = "PLUMED_KERNEL=" PLUMED_QUOTE(__PLUM
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-
 FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  p(nullptr), nlocal(0), gatindex(nullptr), masses(nullptr), charges(nullptr),
-  id_pe(nullptr), id_press(nullptr)
+    Fix(lmp, narg, arg), p(nullptr), nlocal(0), gatindex(nullptr), masses(nullptr),
+    charges(nullptr), id_pe(nullptr), id_press(nullptr)
 {
 
-  if (!atom->tag_enable)
-    error->all(FLERR,"Fix plumed requires atom tags");
+  if (!atom->tag_enable) error->all(FLERR, "Fix plumed requires atom tags");
 
-  if (atom->tag_consecutive() == 0)
-    error->all(FLERR,"Fix plumed requires consecutive atom IDs");
+  if (atom->tag_consecutive() == 0) error->all(FLERR, "Fix plumed requires consecutive atom IDs");
 
   if (igroup != 0 && comm->me == 0)
-    error->warning(FLERR,"Fix group for fix plumed is not 'all'. "
-                   "Group will be ignored.");
+    error->warning(FLERR, "Fix group for fix plumed is not 'all'. Group will be ignored.");
 
 #if defined(__PLUMED_DEFAULT_KERNEL)
-  if (getenv("PLUMED_KERNEL") == nullptr)
-    platform::putenv(plumed_default_kernel);
+  if (getenv("PLUMED_KERNEL") == nullptr) platform::putenv(plumed_default_kernel);
 #endif
 
-  p=new PLMD::Plumed;
+  p = new PLMD::Plumed;
 
   // Check API version
 
-  int api_version=0;
-  p->cmd("getApiVersion",&api_version);
+  int api_version = 0;
+  p->cmd("getApiVersion", &api_version);
   if ((api_version < 5) || (api_version > 10))
-    error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. "
+    error->all(FLERR,
+               "Incompatible API version for PLUMED in fix plumed. "
                "Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x, 2.8.x, 2.9.x are tested and supported.");
 
 #if !defined(MPI_STUBS)
@@ -86,21 +80,19 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   // inter-partition communication
 
   if (universe->existflag == 1) {
-    int me;
     MPI_Comm inter_comm;
-    MPI_Comm_rank(world,&me);
 
     // Change MPI_COMM_WORLD to universe->uworld which seems more appropriate
 
-    MPI_Comm_split(universe->uworld,me,0,&inter_comm);
-    p->cmd("GREX setMPIIntracomm",&world);
-    if (me == 0) {
+    MPI_Comm_split(universe->uworld, comm->me, 0, &inter_comm);
+    p->cmd("GREX setMPIIntracomm", &world);
+    if (comm->me == 0) {
       // The inter-partition communicator is only defined for the root in
       //    each partition (a.k.a. world). This is due to the way in which
       //    it is defined inside plumed.
-      p->cmd("GREX setMPIIntercomm",&inter_comm);
+      p->cmd("GREX setMPIIntercomm", &inter_comm);
     }
-    p->cmd("GREX init",nullptr);
+    p->cmd("GREX init", nullptr);
   }
 
   // The general communicator is independent of the existence of partitions,
@@ -110,100 +102,103 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
 
   // plumed does not know about LAMMPS using the MPI STUBS library and will
   // fail if this is called under these circumstances
-  p->cmd("setMPIComm",&world);
+  p->cmd("setMPIComm", &world);
 #endif
 
   // Set up units
   // LAMMPS units wrt kj/mol - nm - ps
   // Set up units
 
-  if (strcmp(update->unit_style,"lj") == 0) {
+  if (strcmp(update->unit_style, "lj") == 0) {
     // LAMMPS units lj
     p->cmd("setNaturalUnits");
   } else {
 
     // Conversion factor from LAMMPS energy units to kJ/mol (units of PLUMED)
 
-    double energyUnits=1.0;
+    double energyUnits = 1.0;
 
     // LAMMPS units real :: kcal/mol;
 
-    if (strcmp(update->unit_style,"real") == 0) {
-      energyUnits=4.184;
+    if (strcmp(update->unit_style, "real") == 0) {
+      energyUnits = 4.184;
 
       // LAMMPS units metal :: eV;
 
-    } else if (strcmp(update->unit_style,"metal") == 0) {
-      energyUnits=96.48530749925792;
+    } else if (strcmp(update->unit_style, "metal") == 0) {
+      energyUnits = 96.48530749925792;
 
       // LAMMPS units si :: Joule;
 
-    } else if (strcmp(update->unit_style,"si") == 0) {
-      energyUnits=0.001;
+    } else if (strcmp(update->unit_style, "si") == 0) {
+      energyUnits = 0.001;
 
       // LAMMPS units cgs :: erg;
 
-    } else if (strcmp(update->unit_style,"cgs") == 0) {
-      energyUnits=6.0221418e13;
+    } else if (strcmp(update->unit_style, "cgs") == 0) {
+      energyUnits = 6.0221418e13;
 
       // LAMMPS units electron :: Hartree;
 
-    } else if (strcmp(update->unit_style,"electron") == 0) {
-      energyUnits=2625.5257;
+    } else if (strcmp(update->unit_style, "electron") == 0) {
+      energyUnits = 2625.5257;
 
-    } else error->all(FLERR,"Fix plumed cannot handle your choice of units");
+    } else
+      error->all(FLERR, "Fix plumed cannot handle {} units", update->unit_style);
 
     // Conversion factor from LAMMPS length units to nm (units of PLUMED)
 
-    double lengthUnits=0.1/force->angstrom;
+    double lengthUnits = 0.1 / force->angstrom;
 
     // Conversion factor from LAMMPS time unit to ps (units of PLUMED)
 
-    double timeUnits=0.001/force->femtosecond;
+    double timeUnits = 0.001 / force->femtosecond;
 
-    p->cmd("setMDEnergyUnits",&energyUnits);
-    p->cmd("setMDLengthUnits",&lengthUnits);
-    p->cmd("setMDTimeUnits",&timeUnits);
+    p->cmd("setMDEnergyUnits", &energyUnits);
+    p->cmd("setMDLengthUnits", &lengthUnits);
+    p->cmd("setMDTimeUnits", &timeUnits);
   }
 
   // Read fix parameters:
 
-  int next=0;
-  for (int i=3;i<narg;++i) {
-    if (!strcmp(arg[i],"outfile")) {
-      next=1;
-    } else if (next==1) {
+  int next = 0;
+  for (int i = 3; i < narg; ++i) {
+    if (!strcmp(arg[i], "outfile")) {
+      next = 1;
+    } else if (next == 1) {
       if (universe->existflag == 1) {
         // Each replica writes an independent log file
         //  with suffix equal to the replica id
-        p->cmd("setLogFile",fmt::format("{}.{}",arg[i],universe->iworld).c_str());
-        next=0;
+        p->cmd("setLogFile", fmt::format("{}.{}", arg[i], universe->iworld).c_str());
+        next = 0;
       } else {
         // partition option not used
-        p->cmd("setLogFile",arg[i]);
-        next=0;
+        p->cmd("setLogFile", arg[i]);
+        next = 0;
       }
-    } else if (!strcmp(arg[i],"plumedfile")) {
-      next=2;
-    } else if (next==2) {
-      p->cmd("setPlumedDat",arg[i]);
-      next=0;
-    } else error->all(FLERR,"Syntax error - use 'fix <fix-ID> plumed "
-                      "plumedfile plumed.dat outfile plumed.out' ");
+    } else if (!strcmp(arg[i], "plumedfile")) {
+      next = 2;
+    } else if (next == 2) {
+      p->cmd("setPlumedDat", arg[i]);
+      next = 0;
+    } else
+      error->all(FLERR,
+                 "Syntax error - use 'fix <fix-ID> plumed "
+                 "plumedfile plumed.dat outfile plumed.out' ");
   }
-  if (next==1) error->all(FLERR,"missing argument for outfile option");
-  if (next==2) error->all(FLERR,"missing argument for plumedfile option");
+  if (next == 1) error->all(FLERR, "missing argument for outfile option");
+  if (next == 2) error->all(FLERR, "missing argument for plumedfile option");
 
-  p->cmd("setMDEngine","LAMMPS");
+  p->cmd("setMDEngine", "LAMMPS");
 
   if (atom->natoms > MAXSMALLINT)
-    error->all(FLERR,"Fix plumed can only handle up to 2.1 billion atoms");
+    error->all(FLERR, "Fix plumed can only handle up to 2.1 billion atoms");
 
-  natoms=int(atom->natoms);
-  p->cmd("setNatoms",&natoms);
+  natoms = int(atom->natoms);
+  p->cmd("setNatoms", &natoms);
 
-  double dt=update->dt;
-  p->cmd("setTimestep",&dt);
+  double dt = update->dt;
+  p->cmd("setTimestep", &dt);
 
   extscalar = 1;
   scalar_flag = 1;
@@ -224,27 +219,24 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   id_press = utils::strdup("plmd_press");
   c_press = modify->add_compute(std::string(id_press) + " all pressure NULL virial");
 
-  for (int i = 0; i < modify->nfix; i++) {
-    const char * const check_style = modify->fix[i]->style;
+  for (const auto &fix : modify->get_fix_list()) {
+    const char *const check_style = fix->style;
 
     // There must be only one
 
-    if (strcmp(check_style,"plumed") == 0)
-      error->all(FLERR,"There must be only one instance of fix plumed");
+    if (strcmp(check_style, "plumed") == 0)
+      error->all(FLERR, "There must be only one instance of fix plumed");
 
     // Avoid conflict with fixes that define internal pressure computes.
     // See comment in the setup method
 
-    if (utils::strmatch(check_style,"^nph") ||
-        utils::strmatch(check_style,"^npt") ||
-        utils::strmatch(check_style,"^rigid/nph") ||
-        utils::strmatch(check_style,"^rigid/npt") ||
-        utils::strmatch(check_style,"^msst") ||
-        utils::strmatch(check_style,"^nphug") ||
-        utils::strmatch(check_style,"^ipi") ||
-        utils::strmatch(check_style,"^press/berendsen") ||
-        utils::strmatch(check_style,"^qbmsst"))
-      error->all(FLERR,"Fix plumed must be defined before any other fixes, "
+    if (utils::strmatch(check_style, "^nph") || utils::strmatch(check_style, "^npt") ||
+        utils::strmatch(check_style, "^rigid/nph") || utils::strmatch(check_style, "^rigid/npt") ||
+        utils::strmatch(check_style, "^msst") || utils::strmatch(check_style, "^nphug") ||
+        utils::strmatch(check_style, "^ipi") || utils::strmatch(check_style, "^press/berendsen") ||
+        utils::strmatch(check_style, "^qbmsst"))
+      error->all(FLERR,
+                 "Fix plumed must be defined before any other fixes, "
                  "that compute pressure internally");
   }
 }
@@ -273,13 +265,13 @@ int FixPlumed::setmask()
 
 void FixPlumed::init()
 {
-  if (utils::strmatch(update->integrate_style,"^respa"))
+  if (utils::strmatch(update->integrate_style, "^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   // This avoids nan pressure if compute_pressure is called
   // in a setup method
 
-  for (int i=0;i<6;i++) virial[i] = 0.;
+  for (int i = 0; i < 6; i++) virial[i] = 0.;
 }
 
 void FixPlumed::setup(int vflag)
@@ -293,10 +285,10 @@ void FixPlumed::setup(int vflag)
   // has to be executed first. This creates a race condition with the
   // setup method of fix_nh. This is why in the constructor I check if
   // nh fixes have already been called.
-  if (utils::strmatch(update->integrate_style,"^respa")) {
-    ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
-    post_force_respa(vflag,nlevels_respa-1,0);
-    ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
+  if (utils::strmatch(update->integrate_style, "^respa")) {
+    ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa - 1);
+    post_force_respa(vflag, nlevels_respa - 1, 0);
+    ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa - 1);
   } else {
     post_force(vflag);
   }
@@ -312,11 +304,10 @@ void FixPlumed::min_setup(int vflag)
 void FixPlumed::post_force(int /* vflag */)
 {
 
-  int update_gatindex=0;
+  int update_gatindex = 0;
 
   if (natoms != int(atom->natoms))
-    error->all(FLERR,"Fix plumed does not support simulations with varying "
-               "numbers of atoms");
+    error->all(FLERR, "Fix plumed does not support simulations with varying numbers of atoms");
 
   // Try to find out if the domain decomposition has been updated:
 
@@ -326,95 +317,97 @@ void FixPlumed::post_force(int /* vflag */)
     delete[] masses;
     delete[] gatindex;
 
-    nlocal=atom->nlocal;
-    gatindex=new int [nlocal];
-    masses=new double [nlocal];
-    charges=new double [nlocal];
-    update_gatindex=1;
+    nlocal = atom->nlocal;
+    gatindex = new int[nlocal];
+    masses = new double[nlocal];
+    charges = new double[nlocal];
+    update_gatindex = 1;
 
   } else {
 
-    for (int i=0;i<nlocal;i++) {
-      if (gatindex[i]!=atom->tag[i]-1) {
-        update_gatindex=1;
+    for (int i = 0; i < nlocal; i++) {
+      if (gatindex[i] != atom->tag[i] - 1) {
+        update_gatindex = 1;
         break;
       }
     }
   }
-  MPI_Allreduce(MPI_IN_PLACE,&update_gatindex,1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(MPI_IN_PLACE, &update_gatindex, 1, MPI_INT, MPI_SUM, world);
 
   // In case it has been updated, rebuild the local mass/charges array
   // and tell plumed about the change:
 
   if (update_gatindex) {
-    for (int i=0;i<nlocal;i++) gatindex[i]=atom->tag[i]-1;
+    for (int i = 0; i < nlocal; i++) gatindex[i] = atom->tag[i] - 1;
     // Get masses
     if (atom->rmass_flag) {
-      for (int i=0;i<nlocal;i++) masses[i]=atom->rmass[i];
+      for (int i = 0; i < nlocal; i++) masses[i] = atom->rmass[i];
     } else {
-      for (int i=0;i<nlocal;i++) masses[i]=atom->mass[atom->type[i]];
+      for (int i = 0; i < nlocal; i++) masses[i] = atom->mass[atom->type[i]];
     }
     // Get charges
     if (atom->q_flag) {
-      for (int i=0;i<nlocal;i++) charges[i]=atom->q[i];
+      for (int i = 0; i < nlocal; i++) charges[i] = atom->q[i];
     } else {
-      for (int i=0;i<nlocal;i++) charges[i]=0.0;
+      for (int i = 0; i < nlocal; i++) charges[i] = 0.0;
     }
-    p->cmd("setAtomsNlocal",&nlocal);
-    p->cmd("setAtomsGatindex",gatindex);
+    p->cmd("setAtomsNlocal", &nlocal);
+    p->cmd("setAtomsGatindex", gatindex);
   }
 
-
   // set up local virial/box. plumed uses full 3x3 matrices
   double plmd_virial[3][3];
-  for (int i=0;i<3;i++) for (int j=0;j<3;j++) plmd_virial[i][j]=0.0;
+  for (int i = 0; i < 3; i++)
+    for (int j = 0; j < 3; j++) plmd_virial[i][j] = 0.0;
   double box[3][3];
-  for (int i=0;i<3;i++) for (int j=0;j<3;j++) box[i][j]=0.0;
-  box[0][0]=domain->h[0];
-  box[1][1]=domain->h[1];
-  box[2][2]=domain->h[2];
-  box[2][1]=domain->h[3];
-  box[2][0]=domain->h[4];
-  box[1][0]=domain->h[5];
+  for (int i = 0; i < 3; i++)
+    for (int j = 0; j < 3; j++) box[i][j] = 0.0;
+  box[0][0] = domain->h[0];
+  box[1][1] = domain->h[1];
+  box[2][2] = domain->h[2];
+  box[2][1] = domain->h[3];
+  box[2][0] = domain->h[4];
+  box[1][0] = domain->h[5];
 
   // Make initial of virial of this fix zero
   // The following line is very important, otherwise
   // the compute pressure will include
-  for (int i=0;i<6;++i) virial[i] = 0.;
+  for (int i = 0; i < 6; ++i) virial[i] = 0.;
 
   // local variable with timestep:
   if (update->ntimestep > MAXSMALLINT)
-    error->all(FLERR,"Fix plumed can only handle up to 2.1 billion timesteps");
-  int step=int(update->ntimestep);
+    error->all(FLERR, "Fix plumed can only handle up to 2.1 billion timesteps");
+  int step = int(update->ntimestep);
 
   // pass all pointers to plumed:
-  p->cmd("setStep",&step);
-  int plumedStopCondition=0;
-  p->cmd("setStopFlag",&plumedStopCondition);
-  p->cmd("setPositions",&atom->x[0][0]);
-  p->cmd("setBox",&box[0][0]);
-  p->cmd("setForces",&atom->f[0][0]);
-  p->cmd("setMasses",&masses[0]);
-  p->cmd("setCharges",&charges[0]);
-  p->cmd("getBias",&bias);
+  p->cmd("setStep", &step);
+  int plumedStopCondition = 0;
+  p->cmd("setStopFlag", &plumedStopCondition);
+  p->cmd("setPositions", &atom->x[0][0]);
+  p->cmd("setBox", &box[0][0]);
+  p->cmd("setForces", &atom->f[0][0]);
+  p->cmd("setMasses", &masses[0]);
+  p->cmd("setCharges", &charges[0]);
+  p->cmd("getBias", &bias);
 
   // Pass virial to plumed
   // If energy is needed plmd_virial is equal to LAMMPS' virial
   // If energy is not needed plmd_virial is initialized to zero
   // In the first case the virial will be rescaled and an extra term will be added
   // In the latter case only an extra term will be added
-  p->cmd("setVirial",&plmd_virial[0][0]);
+  p->cmd("setVirial", &plmd_virial[0][0]);
   p->cmd("prepareCalc");
 
-  plumedNeedsEnergy=0;
-  p->cmd("isEnergyNeeded",&plumedNeedsEnergy);
+  plumedNeedsEnergy = 0;
+  p->cmd("isEnergyNeeded", &plumedNeedsEnergy);
 
   // Pass potential energy and virial if needed
   double *virial_lmp;
   if (plumedNeedsEnergy) {
     // Error if tail corrections are included
     if (force->pair && force->pair->tail_flag && comm->me == 0)
-      error->warning(FLERR,"Tail corrections to the pair potential included."
+      error->warning(FLERR,
+                     "Tail corrections to the pair potential included."
                      " The energy cannot be biased correctly in this case."
                      " Remove the tail corrections by removing the"
                      " command: pair_modify tail yes");
@@ -426,20 +419,18 @@ void FixPlumed::post_force(int /* vflag */)
 
     // Divide energy by number of processes
     // Plumed wants it this way
-    int nprocs;
-    MPI_Comm_size(world,&nprocs);
-    pot_energy /= nprocs;
-    p->cmd("setEnergy",&pot_energy);
+    pot_energy /= comm->nprocs;
+    p->cmd("setEnergy", &pot_energy);
 
     // Compute pressure due to the virial (no kinetic energy term!)
     c_press->compute_vector();
     virial_lmp = c_press->vector;
 
     // Check if pressure is finite
-    if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1])
-        || !std::isfinite(virial_lmp[2]) || !std::isfinite(virial_lmp[3])
-        || !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5]))
-      error->all(FLERR,"Non-numeric virial - Plumed cannot work with that");
+    if (!std::isfinite(virial_lmp[0]) || !std::isfinite(virial_lmp[1]) ||
+        !std::isfinite(virial_lmp[2]) || !std::isfinite(virial_lmp[3]) ||
+        !std::isfinite(virial_lmp[4]) || !std::isfinite(virial_lmp[5]))
+      error->all(FLERR, "Non-numeric virial - Plumed cannot work with that");
 
     // Convert pressure to virial per number of MPI processes
     // From now on all virials are divided by the number of MPI processes
@@ -451,14 +442,14 @@ void FixPlumed::post_force(int /* vflag */)
     } else {
       inv_volume = 1.0 / (domain->xprd * domain->yprd);
     }
-    for (int i=0;i<6;i++) virial_lmp[i] /= (inv_volume * nktv2p * nprocs);
+    for (int i = 0; i < 6; i++) virial_lmp[i] /= (inv_volume * nktv2p * comm->nprocs);
     // Convert virial from lammps to plumed representation
-    plmd_virial[0][0]=-virial_lmp[0];
-    plmd_virial[1][1]=-virial_lmp[1];
-    plmd_virial[2][2]=-virial_lmp[2];
-    plmd_virial[0][1]=-virial_lmp[3];
-    plmd_virial[0][2]=-virial_lmp[4];
-    plmd_virial[1][2]=-virial_lmp[5];
+    plmd_virial[0][0] = -virial_lmp[0];
+    plmd_virial[1][1] = -virial_lmp[1];
+    plmd_virial[2][2] = -virial_lmp[2];
+    plmd_virial[0][1] = -virial_lmp[3];
+    plmd_virial[0][2] = -virial_lmp[4];
+    plmd_virial[1][2] = -virial_lmp[5];
   }
   // do the real calculation:
   p->cmd("performCalc");
@@ -472,12 +463,12 @@ void FixPlumed::post_force(int /* vflag */)
   // The calculation of the pressure will be done by a compute pressure
   // and will include this contribution.
   if (plumedNeedsEnergy) {
-    virial[0] = -plmd_virial[0][0]-virial_lmp[0];
-    virial[1] = -plmd_virial[1][1]-virial_lmp[1];
-    virial[2] = -plmd_virial[2][2]-virial_lmp[2];
-    virial[3] = -plmd_virial[0][1]-virial_lmp[3];
-    virial[4] = -plmd_virial[0][2]-virial_lmp[4];
-    virial[5] = -plmd_virial[1][2]-virial_lmp[5];
+    virial[0] = -plmd_virial[0][0] - virial_lmp[0];
+    virial[1] = -plmd_virial[1][1] - virial_lmp[1];
+    virial[2] = -plmd_virial[2][2] - virial_lmp[2];
+    virial[3] = -plmd_virial[0][1] - virial_lmp[3];
+    virial[4] = -plmd_virial[0][2] - virial_lmp[4];
+    virial[5] = -plmd_virial[1][2] - virial_lmp[5];
   } else {
     virial[0] = -plmd_virial[0][0];
     virial[1] = -plmd_virial[1][1];
@@ -491,13 +482,13 @@ void FixPlumed::post_force(int /* vflag */)
   // such that the virial and energy are tallied.
   // This should be changed to something that triggers the
   // calculation only if plumed needs it.
-  c_pe->addstep(update->ntimestep+1);
-  c_press->addstep(update->ntimestep+1);
+  c_pe->addstep(update->ntimestep + 1);
+  c_press->addstep(update->ntimestep + 1);
 }
 
 void FixPlumed::post_force_respa(int vflag, int ilevel, int /* iloop */)
 {
-  if (ilevel == nlevels_respa-1) post_force(vflag);
+  if (ilevel == nlevels_respa - 1) post_force(vflag);
 }
 
 void FixPlumed::min_post_force(int vflag)
@@ -507,7 +498,7 @@ void FixPlumed::min_post_force(int vflag)
 
 void FixPlumed::reset_dt()
 {
-  error->all(FLERR,"Cannot change the time step when fix plumed is active");
+  error->all(FLERR, "Fix plumed is not compatible with changing the timestep");
 }
 
 double FixPlumed::compute_scalar()
@@ -517,35 +508,36 @@ double FixPlumed::compute_scalar()
 
 int FixPlumed::modify_param(int narg, char **arg)
 {
-  if (strcmp(arg[0],"pe") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+  if (strcmp(arg[0], "pe") == 0) {
+    if (narg < 2) error->all(FLERR, "Fix_modify pe requires an argument");
     modify->delete_compute(id_pe);
     delete[] id_pe;
     id_pe = utils::strdup(arg[1]);
 
     c_pe = modify->get_compute_by_id(id_pe);
-    if (!c_pe) error->all(FLERR,"Could not find fix_modify potential energy ID {}", id_pe);
+    if (!c_pe) error->all(FLERR, "Could not find fix_modify potential energy ID {}", id_pe);
 
     if (c_pe->peflag == 0)
-      error->all(FLERR,"Fix_modify compute pe ID {} does not compute potential energy", id_pe);
+      error->all(FLERR, "Fix_modify compute pe ID {} does not compute potential energy", id_pe);
     if (c_pe->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Potential energy compute {} for fix PLUMED is not for group all", id_pe);
+      error->warning(FLERR, "Potential energy compute {} for fix PLUMED is not for group all",
+                     id_pe);
 
     return 2;
 
-  } else if (strcmp(arg[0],"press") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+  } else if (strcmp(arg[0], "press") == 0) {
+    if (narg < 2) error->all(FLERR, "Fix_modify press requires an argument");
     modify->delete_compute(id_press);
     delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
     c_press = modify->get_compute_by_id(id_press);
-    if (!c_press) error->all(FLERR,"Could not find fix_modify compute pressure ID {}", id_press);
+    if (!c_press) error->all(FLERR, "Could not find fix_modify compute pressure ID {}", id_press);
 
     if (c_press->pressflag == 0)
-      error->all(FLERR,"Fix_modify compute pressure ID {} does not compute pressure", id_press);
+      error->all(FLERR, "Fix_modify compute pressure ID {} does not compute pressure", id_press);
     if (c_press->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Virial for fix PLUMED is not for group all");
+      error->warning(FLERR, "Virial for fix PLUMED is not for group all");
 
     return 2;
   }
@@ -554,5 +546,5 @@ int FixPlumed::modify_param(int narg, char **arg)
 
 double FixPlumed::memory_usage()
 {
-  return double((8+8+4)*atom->nlocal);
+  return double((8 + 8 + 4) * atom->nlocal);
 }
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 1e4ae33ee6..532724f26a 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -844,7 +844,7 @@ void FixBondReact::init_list(int /*id*/, NeighList *ptr)
 
 /* ----------------------------------------------------------------------
   Identify all pairs of potentially reactive atoms for this time step.
-  This function is modified from LAMMPS’ fix bond/create.
+  This function is modified from LAMMPS' fix bond/create.
 ---------------------------------------------------------------------- */
 
 void FixBondReact::post_integrate()
diff --git a/src/RHEO/compute_rheo_surface.cpp b/src/RHEO/compute_rheo_surface.cpp
index 4ff9587f6c..8af60afeda 100644
--- a/src/RHEO/compute_rheo_surface.cpp
+++ b/src/RHEO/compute_rheo_surface.cpp
@@ -127,9 +127,9 @@ void ComputeRHEOSurface::compute_peratom()
   size_t nbytes = nmax_store * sizeof(double);
   memset(&divr[0], 0, nbytes);
   memset(&rsurface[0], 0, nbytes);
-  memset(&nsurface[0][0], 0, dim * nbytes);
-  memset(&gradC[0][0], 0, dim * dim * nbytes);
-  memset(&B[0][0], 0, dim * dim * nbytes);
+  memset(&nsurface[0][0], 0, nbytes * dim);
+  memset(&gradC[0][0], 0, nbytes * dim * dim);
+  memset(&B[0][0], 0, nbytes * dim * dim);
 
   // loop over neighbors to calculate the average orientation of neighbors
   for (ii = 0; ii < inum; ii++) {
diff --git a/src/RHEO/fix_rheo_oxidation.cpp b/src/RHEO/fix_rheo_oxidation.cpp
index 604186ac1b..ab21307323 100644
--- a/src/RHEO/fix_rheo_oxidation.cpp
+++ b/src/RHEO/fix_rheo_oxidation.cpp
@@ -55,7 +55,7 @@ static const char cite_rheo_oxide[] =
 FixRHEOOxidation::FixRHEOOxidation(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), compute_surface(nullptr), fix_rheo(nullptr)
 {
-  if (narg != 6) error->all(FLERR, "Illegal fix command");
+  if (narg != 6) error->all(FLERR, "Illegal fix rheo/oxidation command");
 
   force_reneighbor = 1;
   next_reneighbor = -1;
@@ -69,7 +69,7 @@ FixRHEOOxidation::FixRHEOOxidation(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR, "Illegal value {} for bond type in fix rheo/oxidation", btype);
 
   rsurf = utils::numeric(FLERR, arg[5], false, lmp);
-  if (rsurf <= 0.0) error->all(FLERR, "Illegal surface distance {} in fix rheo/oxidation", cut);
+  if (rsurf <= 0.0) error->all(FLERR, "Illegal surface distance {} in fix rheo/oxidation", rsurf);
 
   cutsq = cut * cut;
 
diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index 3696a3ab6c..78ac34aea4 100644
--- a/src/SMTBQ/pair_smtbq.cpp
+++ b/src/SMTBQ/pair_smtbq.cpp
@@ -14,7 +14,7 @@
 
 /* ----------------------------------------------------------------------
    The SMTBQ code has been developed with the financial support of  CNRS and
-   of the Regional Council of Burgundy (Convention n¡ 2010-9201AAO037S03129)
+   of the Regional Council of Burgundy (Convention No 2010-9201AAO037S03129)
 
    Copyright (2015)
    Universite de Bourgogne : Nicolas SALLES, Olivier POLITANO
@@ -27,7 +27,7 @@
 
    Contact: Nicolas Salles <nsalles33@gmail.com>
             Olivier Politano <olivier.politano@u-bourgogne.fr>
-            Robert Tétot <robert.tetot@universite-paris-saclay.fr>
+            Robert Tetot <robert.tetot@universite-paris-saclay.fr>
 
    This program is free software; you can redistribute it and/or
    modify it under the terms of the GNU General Public License as
@@ -895,7 +895,7 @@ void PairSMTBQ::compute(int eflag, int vflag)
      3 -> Short int. Ox-Ox
      4 -> Short int. SMTB (repulsion)
      5 -> Covalent energy SMTB
-     6 -> Somme des Q(i)²
+     6 -> Sum over Q(i)**2
      ------------------------------------------------------------------------- */
 
   /* -------------- N-body forces Calcul --------------- */
@@ -2980,9 +2980,6 @@ void PairSMTBQ::groupQEqAllParallel_QEq()
 
   ngp = igp = 0; nelt[ngp] = 0;
 
-  // On prend un oxygène
-  //   printf ("[me %d] On prend un oxygene\n",me);
-
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii] ; itype = map[type[i]];
     if (itype != 0 || flag_QEq[i] == 0) continue;
diff --git a/src/SPH/pair_sph_lj.cpp b/src/SPH/pair_sph_lj.cpp
index 4bdefca1a6..63b84c630d 100644
--- a/src/SPH/pair_sph_lj.cpp
+++ b/src/SPH/pair_sph_lj.cpp
@@ -292,7 +292,7 @@ double PairSPHLJ::init_one(int i, int j)
 /* --------------------------------------------------------------------------------------------- */
 /* Lennard-Jones EOS,
    Francis H. Ree
-   "Analytic representation of thermodynamic data for the Lennard‐Jones fluid",
+   Analytic representation of thermodynamic data for the Lennard-Jones fluid,
    Journal of Chemical Physics 73 pp. 5401-5403 (1980)
 */
 
@@ -331,7 +331,7 @@ void PairSPHLJ::LJEOS2(double rho, double e, double cv, double *p, double *c)
 
 /* ------------------------------------------------------------------------------ */
 
-/* Jirí Kolafa, Ivo Nezbeda
+/* Jiri Kolafa, Ivo Nezbeda
  * "The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state",
  *  Fluid Phase Equilibria 100 pp. 1-34 (1994) */
 /*double PairSPHLJ::LJEOS2(double rho, double e, double cv) {
diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp
index 0d7703d06f..f3fd347242 100644
--- a/src/SPIN/fix_neb_spin.cpp
+++ b/src/SPIN/fix_neb_spin.cpp
@@ -16,7 +16,7 @@
    Contributing authors: Julien Tranchida (SNL)
 
    Please cite the related publication:
-   Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015).
+   Bessarab, P. F., Uzdin, V. M., & Jonsson, H. (2015).
    Method for finding mechanism and activation energy of magnetic transitions,
    applied to skyrmion and antivortex annihilation.
    Computer Physics Communications, 196, 335-347.
diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp
index ed7ab6c329..263caac8a5 100644
--- a/src/SPIN/min_spin_cg.cpp
+++ b/src/SPIN/min_spin_cg.cpp
@@ -17,7 +17,7 @@
                          Julien Tranchida (SNL)
 
    Please cite the related publication:
-   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust
+   Ivanov, A. V., Uzdin, V. M., & Jonsson, H. (2019). Fast and Robust
    Algorithm for the Minimisation of the Energy of Spin Systems. arXiv
    preprint arXiv:1904.02669.
 ------------------------------------------------------------------------- */
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index e4f0dce8b9..8d62f8d51e 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -17,7 +17,7 @@
                          Julien Tranchida (SNL)
 
    Please cite the related publication:
-   Ivanov, A. V., Uzdin, V. M., & Jónsson, H. (2019). Fast and Robust
+   Ivanov, A. V., Uzdin, V. M., & Jonsson, H. (2019). Fast and Robust
    Algorithm for the Minimisation of the Energy of Spin Systems. arXiv
    preprint arXiv:1904.02669.
 ------------------------------------------------------------------------- */
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index fb8b7d8353..6d6ec1bbfd 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -16,7 +16,7 @@
    Contributing authors: Julien Tranchida (SNL)
 
    Please cite the related publication:
-   Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015).
+   Bessarab, P. F., Uzdin, V. M., & Jonsson, H. (2015).
    Method for finding mechanism and activation energy of magnetic transitions,
    applied to skyrmion and antivortex annihilation.
    Computer Physics Communications, 196, 335-347.
diff --git a/src/domain.cpp b/src/domain.cpp
index db7533f21a..419091775a 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1663,6 +1663,27 @@ void Domain::remap(double *x)
   if (triclinic) lamda2x(coord,x);
 }
 
+/* ----------------------------------------------------------------------
+   remap all points into the periodic box no matter how far away
+   adjust 3 image flags encoded in image accordingly
+   resulting coord must satisfy lo <= coord < hi
+   MAX is important since coord - prd < lo can happen when coord = hi
+   for triclinic, point is converted to lamda coords (0-1) before doing remap
+   image = 10 bits for each dimension
+   increment/decrement in wrap-around fashion
+------------------------------------------------------------------------- */
+
+void Domain::remap_all()
+{
+  double **x = atom->x;
+  imageint *image = atom->image;
+  int nlocal = atom->nlocal;
+
+  if (triclinic) x2lamda(nlocal);
+  for (int i = 0; i < nlocal; i++) remap(x[i],image[i]);
+  if (triclinic) lamda2x(nlocal);
+}
+
 /* ----------------------------------------------------------------------
    remap xnew to be within half box length of xold
    do it directly, not iteratively, in case is far away
@@ -2188,6 +2209,19 @@ void Domain::lamda2x(int n)
   }
 }
 
+void Domain::lamda2x(int n, int groupbit)
+{
+  double **x = atom->x;
+  int *mask = atom->mask;
+
+  for (int i = 0; i < n; i++)
+    if (mask[i] & groupbit) {
+      x[i][0] = h[0]*x[i][0] + h[5]*x[i][1] + h[4]*x[i][2] + boxlo[0];
+      x[i][1] = h[1]*x[i][1] + h[3]*x[i][2] + boxlo[1];
+      x[i][2] = h[2]*x[i][2] + boxlo[2];
+    }
+}
+
 /* ----------------------------------------------------------------------
    convert box coords to triclinic 0-1 lamda coords for all N atoms
    lamda = H^-1 (x - x0)
@@ -2209,6 +2243,25 @@ void Domain::x2lamda(int n)
   }
 }
 
+void Domain::x2lamda(int n, int groupbit)
+{
+  double delta[3];
+  double **x = atom->x;
+  int *mask = atom->mask;
+
+  for (int i = 0; i < n; i++)
+    if (mask[i] & groupbit) {
+      delta[0] = x[i][0] - boxlo[0];
+      delta[1] = x[i][1] - boxlo[1];
+      delta[2] = x[i][2] - boxlo[2];
+
+      x[i][0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2];
+      x[i][1] = h_inv[1]*delta[1] + h_inv[3]*delta[2];
+      x[i][2] = h_inv[2]*delta[2];
+    }
+
+}
+
 /* ----------------------------------------------------------------------
    convert triclinic 0-1 lamda coords to box coords for one atom
    x = H lamda + x0;
diff --git a/src/domain.h b/src/domain.h
index 6479bd8d44..170156664f 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -136,6 +136,7 @@ class Domain : protected Pointers {
   void closest_image(const double *const, const double *const, double *const);
   void remap(double *, imageint &);
   void remap(double *);
+  void remap_all();
   void remap_near(double *, double *);
   void unmap_inv(double *x, imageint);
   void unmap(double *, imageint);
@@ -166,7 +167,9 @@ class Domain : protected Pointers {
   void boundary_string(char *);
 
   virtual void lamda2x(int);
+  virtual void lamda2x(int, int);
   virtual void x2lamda(int);
+  virtual void x2lamda(int, int);
   virtual void lamda2x(double *, double *);
   virtual void x2lamda(double *, double *);
   int inside(double *);
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index c725707b29..9144ecde71 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -220,7 +220,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
 
   // allocate angle style arrays:
 
-  n = atom->nbondtypes;
+  n = atom->nangletypes;
   for (int m = 0; m < nadapt; ++m)
     if (adapt[m].which == ANGLE) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
 }
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index 135d7176e6..3953089d5c 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -648,11 +648,7 @@ void FixDeform::pre_exchange()
   domain->set_local_box();
 
   domain->image_flip(flipxy, flipxz, flipyz);
-
-  double **x = atom->x;
-  imageint *image = atom->image;
-  int nlocal = atom->nlocal;
-  for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
+  domain->remap_all();
 
   domain->x2lamda(atom->nlocal);
   irregular->migrate_atoms();
@@ -898,13 +894,7 @@ void FixDeform::update_domain()
   // convert atoms and rigid bodies to lamda coords
 
   if (remapflag == Domain::X_REMAP) {
-    double **x = atom->x;
-    int *mask = atom->mask;
-    int nlocal = atom->nlocal;
-
-    for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit)
-        domain->x2lamda(x[i], x[i]);
+    domain->x2lamda(atom->nlocal, groupbit);
 
     for (auto &ifix : rfix)
       ifix->deform(0);
@@ -937,13 +927,7 @@ void FixDeform::update_domain()
   // convert atoms and rigid bodies back to box coords
 
   if (remapflag == Domain::X_REMAP) {
-    double **x = atom->x;
-    int *mask = atom->mask;
-    int nlocal = atom->nlocal;
-
-    for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit)
-        domain->lamda2x(x[i], x[i]);
+    domain->lamda2x(atom->nlocal, groupbit);
 
     for (auto &ifix : rfix)
       ifix->deform(1);
diff --git a/src/fix_efield.cpp b/src/fix_efield.cpp
index a5f02cc7c8..615f13fcdc 100644
--- a/src/fix_efield.cpp
+++ b/src/fix_efield.cpp
@@ -318,7 +318,6 @@ void FixEfield::post_force(int vflag)
   double **x = atom->x;
   double fx, fy, fz;
   double v[6], unwrap[3];
-  ;
 
   // constant efield
 
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 50289d0f69..303994c573 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -27,8 +27,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 };
-
 static const char *wallpos[] = {"xlo", "xhi", "ylo", "yhi", "zlo", "zhi"};
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_wall.h b/src/fix_wall.h
index 81abfab8ea..871f4acf49 100644
--- a/src/fix_wall.h
+++ b/src/fix_wall.h
@@ -20,6 +20,7 @@ namespace LAMMPS_NS {
 
 class FixWall : public Fix {
  public:
+  enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 };
   int nwall;
   int wallwhich[6];
   double coord0[6];
diff --git a/src/label_map.cpp b/src/label_map.cpp
index 174f16a7ec..c4865d5ace 100644
--- a/src/label_map.cpp
+++ b/src/label_map.cpp
@@ -33,7 +33,7 @@ static const char cite_type_label_framework[] =
     " year =    2024,\n"
     " volume =  128,\n"
     " number =  13,\n"
-    " pages =   {3282–-3297}\n"
+    " pages =   {3282--3297}\n"
     "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/library.cpp b/src/library.cpp
index 29cec30488..0065f10454 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -501,6 +501,50 @@ void lammps_error(void *handle, int error_type, const char *error_text)
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+/** expand a single LAMMPS input line from a string.
+ *
+\verbatim embed:rst
+
+This function tells LAMMPS to expand the string in *cmd* like it would process
+an input line fed to :cpp:func:`lammps_command` **without** executing it.
+The *entire* string is considered as input and need not have a (final) newline
+character.  Newline characters in the body of the string, however, will be
+treated as part of the command and will **not** start a second command.
+
+The function returns the expanded string in a new string buffer that
+must be freed with :cpp:func:`lammps_free` after use to avoid a memory leak.
+
+\endverbatim
+ *
+ * \param  handle  pointer to a previously created LAMMPS instance
+ * \param  cmd     string with a single LAMMPS input line
+ * \return         string with expanded line */
+
+char *lammps_expand(void *handle, const char *line)
+{
+  auto lmp = (LAMMPS *) handle;
+  char *copy, *work;
+  int n, maxcopy, maxwork;
+
+  if (!line) return nullptr;
+
+  BEGIN_CAPTURE
+  {
+    n = strlen(line) + 1;
+    copy = (char *) malloc(n * sizeof(char));
+    work = (char *) malloc(n * sizeof(char));
+    maxwork = maxcopy = n;
+    memcpy(copy, line, maxcopy);
+    lmp->input->substitute(copy, work, maxcopy, maxwork, 0);
+    free(work);
+  }
+  END_CAPTURE
+
+  return copy;
+}
+
 // ----------------------------------------------------------------------
 // Library functions to process commands
 // ----------------------------------------------------------------------
diff --git a/src/library.h b/src/library.h
index dbfd32a542..36e67470ae 100644
--- a/src/library.h
+++ b/src/library.h
@@ -133,6 +133,8 @@ void lammps_python_finalize();
 
 void lammps_error(void *handle, int error_type, const char *error_text);
 
+char *lammps_expand(void *handle, const char *line);
+
 /* ----------------------------------------------------------------------
  * Library functions to process commands
  * ---------------------------------------------------------------------- */
diff --git a/src/math_special.cpp b/src/math_special.cpp
index 2bc0cc3deb..b0d9df70b4 100644
--- a/src/math_special.cpp
+++ b/src/math_special.cpp
@@ -209,7 +209,7 @@ double MathSpecial::factorial(const int n)
  *
  * Copyright:
  *   (C) 2012 Massachusetts Institute of Technology
- *   (C) 2013 Forschungszentrum Jülich GmbH
+ *   (C) 2013 Forschungszentrum Juelich GmbH
  *
  * Licence:
  *   Permission is hereby granted, free of charge, to any person obtaining
@@ -233,7 +233,7 @@ double MathSpecial::factorial(const int n)
  *
  * Authors:
  *   Steven G. Johnson, Massachusetts Institute of Technology, 2012, core author
- *   Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer
+ *   Joachim Wuttke, Forschungszentrum Juelich, 2013, package maintainer
  *
  * Website:
  *   https://jugit.fz-juelich.de/mlz/libcerf
diff --git a/src/min_fire.cpp b/src/min_fire.cpp
index b227c1cc3a..3f5976a9fa 100644
--- a/src/min_fire.cpp
+++ b/src/min_fire.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Julien Guénolé, CNRS and
+   Contributing authors: Julien Guenole, CNRS and
                          Erik Bitzek, FAU Erlangen-Nuernberg
 
                          Support for ABC-FIRE:
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 216651455b..393d471858 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -18,12 +17,15 @@
 
 #include "reader_xyz.h"
 
-#include "memory.h"
+#include "atom.h"
 #include "error.h"
+#include "label_map.h"
+#include "memory.h"
+#include "tokenizer.h"
 
 using namespace LAMMPS_NS;
 
-static constexpr int MAXLINE = 1024;        // max line length in dump file
+static constexpr int MAXLINE = 1024;    // max line length in dump file
 
 /* ---------------------------------------------------------------------- */
 
@@ -50,22 +52,21 @@ ReaderXYZ::~ReaderXYZ()
 
 int ReaderXYZ::read_time(bigint &ntimestep)
 {
-  char *eof = fgets(line,MAXLINE,fp);
+  char *eof = fgets(line, MAXLINE, fp);
   if (eof == nullptr) return 1;
 
   // first line has to have the number of atoms
   // truncate the string to the first whitespace,
   //   so force->bnumeric() does not hiccup
 
-  for (int i=0; (i < MAXLINE) && (eof[i] != '\0'); ++i) {
+  for (int i = 0; (i < MAXLINE) && (eof[i] != '\0'); ++i) {
     if (eof[i] == '\n' || eof[i] == '\r' || eof[i] == ' ' || eof[i] == '\t') {
       eof[i] = '\0';
       break;
     }
   }
-  natoms = utils::bnumeric(FLERR,line,false,lmp);
-  if (natoms < 1)
-    error->one(FLERR,"Dump file is incorrectly formatted");
+  natoms = utils::bnumeric(FLERR, line, false, lmp);
+  if (natoms < 1) error->one(FLERR, "Dump file is incorrectly formatted");
 
   // skip over comment/title line
 
@@ -93,8 +94,8 @@ void ReaderXYZ::skip()
   bigint nchunk;
   bigint nremain = natoms;
   while (nremain) {
-    nchunk = MIN(nremain,MAXSMALLINT);
-    read_lines((int)nchunk);
+    nchunk = MIN(nremain, MAXSMALLINT);
+    read_lines((int) nchunk);
     nremain -= nchunk;
   }
 }
@@ -113,11 +114,10 @@ void ReaderXYZ::skip()
    only called by proc 0
 ------------------------------------------------------------------------- */
 
-bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclinic*/,
-                              int fieldinfo, int nfield,
-                              int *fieldtype, char **/*fieldlabel*/,
-                              int scaleflag, int wrapflag, int &fieldflag,
-                              int &xflag, int &yflag, int &zflag)
+bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int & /*triclinic*/,
+                              int fieldinfo, int nfield, int *fieldtype, char ** /*fieldlabel*/,
+                              int scaleflag, int wrapflag, int &fieldflag, int &xflag, int &yflag,
+                              int &zflag)
 {
 
   nid = 0;
@@ -130,24 +130,21 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin
 
   if (!fieldinfo) return natoms;
 
-  memory->create(fieldindex,nfield,"read_dump:fieldindex");
+  memory->create(fieldindex, nfield, "read_dump:fieldindex");
 
   // for xyz we know nothing about the style of coordinates,
   // so caller has to set the proper flags
 
-  xflag = 2*scaleflag + wrapflag + 1;
-  yflag = 2*scaleflag + wrapflag + 1;
-  zflag = 2*scaleflag + wrapflag + 1;
+  xflag = 2 * scaleflag + wrapflag + 1;
+  yflag = 2 * scaleflag + wrapflag + 1;
+  zflag = 2 * scaleflag + wrapflag + 1;
 
   // copy fieldtype list for supported fields
 
   fieldflag = 0;
   for (int i = 0; i < nfield; i++) {
-    if ( (fieldtype[i] == X) ||
-         (fieldtype[i] == Y) ||
-         (fieldtype[i] == Z) ||
-         (fieldtype[i] == ID) ||
-         (fieldtype[i] == TYPE)) {
+    if ((fieldtype[i] == X) || (fieldtype[i] == Y) || (fieldtype[i] == Z) || (fieldtype[i] == ID) ||
+        (fieldtype[i] == TYPE)) {
       fieldindex[i] = fieldtype[i];
     } else {
       fieldflag = 1;
@@ -166,43 +163,55 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin
 
 void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
 {
-  int i,m,rv;
+  int i, m;
   char *eof;
   int mytype;
   double myx, myy, myz;
 
-  for (i = 0; i < n; i++) {
-    eof = fgets(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file");
+  try {
+    for (i = 0; i < n; i++) {
+      eof = fgets(line, MAXLINE, fp);
+      if (eof == nullptr) error->one(FLERR, "Unexpected end of dump file");
 
-    ++nid;
-    rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz);
-    if (rv != 3) error->one(FLERR,"Dump file is incorrectly formatted");
+      ++nid;
 
-    // XXX: we could insert an element2type translation here
-    // XXX: for now we flag unrecognized types as type 0,
-    // XXX: which should trigger an error, if LAMMPS uses it.
-    mytype = std::stoi(line);
+      auto values = ValueTokenizer(line);
+      auto label = values.next_string();
 
-    for (m = 0; m < nfield; m++) {
-      switch (fieldindex[m]) {
-      case X:
-        fields[i][m] = myx;
-        break;
-      case Y:
-        fields[i][m] = myy;
-        break;
-      case Z:
-        fields[i][m] = myz;
-        break;
-      case ID:
-        fields[i][m] = nid;
-        break;
-      case TYPE:
-        fields[i][m] = mytype;
-        break;
+      // must have a complete atom type label map to parse xyz files with string labels
+      if (!utils::is_integer(label)) {
+        if (!atom->labelmapflag || !atom->lmap->is_complete(Atom::ATOM))
+          error->one(FLERR, "Must define atom labelmap to parse XYZ files with strings for types");
+      }
+      mytype = utils::expand_type_int(FLERR, label, Atom::ATOM, lmp);
+      myx = values.next_double();
+      myy = values.next_double();
+      myz = values.next_double();
+
+      for (m = 0; m < nfield; m++) {
+        switch (fieldindex[m]) {
+          case X:
+            fields[i][m] = myx;
+            break;
+          case Y:
+            fields[i][m] = myy;
+            break;
+          case Z:
+            fields[i][m] = myz;
+            break;
+          case ID:
+            fields[i][m] = nid;
+            break;
+          case TYPE:
+            fields[i][m] = mytype;
+            break;
+        }
       }
     }
+  } catch (TokenizerException &e) {
+    error->one(FLERR, "Error reading xyz file: {}", e.what());
+  } catch (LAMMPSAbortException &e) {
+    throw e;
   }
 }
 
@@ -216,6 +225,6 @@ void ReaderXYZ::read_lines(int n)
 {
   char *eof = nullptr;
   if (n <= 0) return;
-  for (int i = 0; i < n; i++) eof = fgets(line,MAXLINE,fp);
-  if (eof == nullptr) error->one(FLERR,"Unexpected end of dump file");
+  for (int i = 0; i < n; i++) eof = fgets(line, MAXLINE, fp);
+  if (eof == nullptr) error->one(FLERR, "Unexpected end of dump file");
 }
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index 63fa8c59c1..32b89bd27c 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -1519,12 +1519,18 @@ if __name__ == "__main__":
     msg += f"  - Skipped  : {skipped_tests}\n"
     msg += f"  - Failed   : {error_tests}\n"
     msg += f"  - Completed: {completed_tests}\n"
+
+    # print notice to GitHub
+    if 'GITHUB_STEP_SUMMARY' in os.environ:
+        with open(os.environ.get('GITHUB_STEP_SUMMARY'), 'w') as f:
+            print(f"Skipped: {skipped_tests}  Failed: {error_tests}  Completed: {completed_tests}", file=f)
+
     if memleak_tests < completed_tests and 'valgrind' in config['mpiexec']:
         msg += f"    - memory leak detected  : {memleak_tests}\n"
     if passed_tests <= completed_tests:
         msg += f"    - numerical tests passed: {passed_tests}\n"
     msg += "\nOutput:\n"
-    msg += f"  - Failed inputs and reasons     : {failure_file}\n"
+    msg += f"  - List of failed inputs         : {failure_file}\n"
     msg += f"  - Status of the tested inputs   : {progress_file}\n"
     msg += f"  - Running log with screen output: {log_file}\n"
     msg += f"  - Testing result in JUnit XML   : {output_file}\n"
diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i
index 11f5a270a1..119edc4367 100644
--- a/tools/swig/lammps.i
+++ b/tools/swig/lammps.i
@@ -106,6 +106,7 @@ extern void   lammps_mpi_finalize();
 extern void   lammps_kokkos_finalize();
 extern void   lammps_python_finalize();
 extern void   lammps_error(void *handle, int error_type, const char *error_text);
+extern char  *lammps_expand(void *handle, const char *line);
 
 extern void   lammps_file(void *handle, const char *file);
 extern char  *lammps_command(void *handle, const char *cmd);
@@ -296,6 +297,7 @@ extern void   lammps_mpi_finalize();
 extern void   lammps_kokkos_finalize();
 extern void   lammps_python_finalize();
 extern void   lammps_error(void *handle, int error_type, const char *error_text);
+extern char  *lammps_expand(void *handle, const char *line);
 
 extern void   lammps_file(void *handle, const char *file);
 extern char  *lammps_command(void *handle, const char *cmd);
diff --git a/unittest/c-library/test_library_objects.cpp b/unittest/c-library/test_library_objects.cpp
index 9d30492be3..a175952dfd 100644
--- a/unittest/c-library/test_library_objects.cpp
+++ b/unittest/c-library/test_library_objects.cpp
@@ -213,3 +213,23 @@ TEST_F(LibraryObjects, variables)
 
     LAMMPS_NS::platform::unlink("test_variable.file");
 }
+
+TEST_F(LibraryObjects, expand)
+{
+    ::testing::internal::CaptureStdout();
+    lammps_command(lmp, "variable one    index     1 2 3 4");
+    lammps_command(lmp, "variable two    equal     2");
+    lammps_command(lmp, "variable three  string    three");
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    char *ptr = lammps_expand(lmp, "xx_$(4+5)_$(PI) ${one}-${two}-${three}");
+    EXPECT_NE(ptr, nullptr);
+    EXPECT_THAT((char *)ptr, StrEq("xx_9_3.141592653589793116 1-2-three"));
+    lammps_free(ptr);
+
+    ptr = lammps_expand(lmp, "'xx_$(4+5)_$(PI) ${one}-${two}-${three}'");
+    EXPECT_NE(ptr, nullptr);
+    EXPECT_THAT((char *)ptr, StrEq("'xx_$(4+5)_$(PI) ${one}-${two}-${three}'"));
+    lammps_free(ptr);
+}
diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h
index 09b32f54de..303f48ce73 100644
--- a/unittest/force-styles/test_config.h
+++ b/unittest/force-styles/test_config.h
@@ -70,6 +70,7 @@ public:
     std::vector<coord_t> restart_pos;
     std::vector<coord_t> run_vel;
     std::vector<coord_t> restart_vel;
+    std::vector<coord_t> run_torque;
 
     TestConfig() :
         lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""),
@@ -94,6 +95,7 @@ public:
         restart_pos.clear();
         run_vel.clear();
         restart_vel.clear();
+        run_torque.clear();
         global_vector.clear();
     }
     TestConfig(const TestConfig &)            = delete;
diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp
index 3f99f251a5..aed1dbec67 100644
--- a/unittest/force-styles/test_config_reader.cpp
+++ b/unittest/force-styles/test_config_reader.cpp
@@ -48,6 +48,7 @@ TestConfigReader::TestConfigReader(TestConfig &config) : config(config)
     consumers["run_forces"]     = &TestConfigReader::run_forces;
     consumers["run_pos"]        = &TestConfigReader::run_pos;
     consumers["run_vel"]        = &TestConfigReader::run_vel;
+    consumers["run_torque"]     = &TestConfigReader::run_torque;
 
     consumers["pair_style"] = &TestConfigReader::pair_style;
     consumers["pair_coeff"] = &TestConfigReader::pair_coeff;
@@ -228,6 +229,21 @@ void TestConfigReader::run_vel(const yaml_event_t &event)
     }
 }
 
+void TestConfigReader::run_torque(const yaml_event_t &event)
+{
+    config.run_torque.clear();
+    config.run_torque.resize(config.natoms + 1);
+    std::stringstream data((char *)event.data.scalar.value);
+    std::string line;
+
+    while (std::getline(data, line, '\n')) {
+        int tag;
+        coord_t xyz;
+        sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
+        config.run_torque[tag] = xyz;
+    }
+}
+
 void TestConfigReader::pair_style(const yaml_event_t &event)
 {
     config.pair_style = (char *)event.data.scalar.value;
diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h
index 0427049bfc..254ed82408 100644
--- a/unittest/force-styles/test_config_reader.h
+++ b/unittest/force-styles/test_config_reader.h
@@ -41,6 +41,7 @@ public:
     void run_forces(const yaml_event_t &event);
     void run_pos(const yaml_event_t &event);
     void run_vel(const yaml_event_t &event);
+    void run_torque(const yaml_event_t &event);
     void pair_style(const yaml_event_t &event);
     void pair_coeff(const yaml_event_t &event);
     void bond_style(const yaml_event_t &event);
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index 656a45861e..deda7ffbfd 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -364,7 +364,7 @@ TEST(DihedralStyle, plain)
 
     stats.reset();
     auto *icompute = lmp->modify->get_compute_by_id("sum");
-    double energy = 0.0;
+    double energy  = 0.0;
     if (icompute) energy = icompute->compute_scalar();
     EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
     EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
@@ -486,7 +486,7 @@ TEST(DihedralStyle, omp)
 
     stats.reset();
     auto *icompute = lmp->modify->get_compute_by_id("sum");
-    double energy = 0.0;
+    double energy  = 0.0;
     if (icompute) energy = icompute->compute_scalar();
     EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
     // TODO: this is currently broken for OPENMP with dihedral style hybrid
@@ -542,8 +542,9 @@ TEST(DihedralStyle, kokkos_omp)
     if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
     if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
 
-    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
-                         "-k",        "on",   "t",    "4",     "-sf",    "kk"};
+    LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen",
+                         "-nocite",       "-k",   "on",   "t",     "4",
+                         "-sf",           "kk"};
 
     ::testing::internal::CaptureStdout();
     LAMMPS *lmp = init_lammps(args, test_config, true);
@@ -595,9 +596,9 @@ TEST(DihedralStyle, kokkos_omp)
 
     // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
     // needs to be fixed in the main code somewhere. Not sure where, though.
-    //if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+    // if (test_config.dihedral_style.substr(0, 6) != "hybrid")
     //    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
-    //if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+    // if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
 
     if (!verbose) ::testing::internal::CaptureStdout();
     cleanup_lammps(lmp, test_config);
@@ -631,7 +632,7 @@ TEST(DihedralStyle, kokkos_omp)
 
         // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
         // needs to be fixed in the main code somewhere. Not sure where, though.
-        //if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+        // if (test_config.dihedral_style.substr(0, 6) != "hybrid")
         //    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
 
         if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index ae1029a3d1..7d12d0b20c 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -244,6 +244,20 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
         block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]);
     }
     writer.emit_block("run_vel", block);
+
+    // run_torque
+
+    if (lmp->atom->torque_flag) {
+        block.clear();
+        auto *t = lmp->atom->torque;
+        for (int i = 1; i <= natoms; ++i) {
+            const int j = lmp->atom->map(i);
+            block +=
+                fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, t[j][0], t[j][1], t[j][2]);
+        }
+        writer.emit_block("run_torque", block);
+    }
+
     cleanup_lammps(lmp, config);
 }
 
@@ -288,6 +302,9 @@ TEST(FixTimestep, plain)
 
     EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
+    if (lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torques (normal run, verlet)", lmp->atom, test_config.run_torque,
+                       epsilon);
 
     auto *ifix = lmp->modify->get_fix_by_id("test");
     if (!ifix) {
@@ -337,6 +354,8 @@ TEST(FixTimestep, plain)
 
     EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
     EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
+    if (lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
 
     ifix = lmp->modify->get_fix_by_id("test");
     if (!ifix) {
@@ -832,3 +851,177 @@ TEST(FixTimestep, omp)
     cleanup_lammps(lmp, test_config);
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
+
+TEST(FixTimestep, kokkos_omp)
+{
+    if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+    if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
+
+    LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
+                         "-k",          "on",   "t",    "4",     "-sf",    "kk"};
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp        = init_lammps(args, test_config);
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /kk suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for KOKKOS package
+    double epsilon = 10.0 * test_config.epsilon;
+    // relax test precision when using pppm and single precision FFTs
+#if defined(FFT_SINGLE)
+    if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
+#endif
+
+    ErrorStats stats;
+
+    EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
+    EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
+    if (lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torque (normal run, verlet)", lmp->atom, test_config.run_torque,
+                       epsilon);
+
+    auto *ifix = lmp->modify->get_fix_by_id("test");
+
+    if (!ifix) {
+        FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+    } else {
+
+        if (ifix->thermo_virial) {
+            EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress,
+                          epsilon);
+        }
+
+        stats.reset();
+        // global scalar
+        if (ifix->scalar_flag) {
+            double value = ifix->compute_scalar();
+            EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
+        }
+
+        // global vector
+        if (ifix->vector_flag) {
+            int num = ifix->size_vector;
+            EXPECT_EQ(num, test_config.global_vector.size());
+
+            for (int i = 0; i < num; ++i)
+                EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
+                                      epsilon);
+        }
+
+        // check t_target for thermostats
+
+        int dim     = -1;
+        double *ptr = (double *)ifix->extract("t_target", dim);
+        if ((ptr != nullptr) && (dim == 0)) {
+            int ivar = lmp->input->variable->find("t_target");
+            if (ivar >= 0) {
+                double t_ref    = atof(lmp->input->variable->retrieve("t_target"));
+                double t_target = *ptr;
+                EXPECT_FP_LE_WITH_EPS(t_target, t_ref, epsilon);
+            }
+        }
+        if (print_stats && stats.has_data())
+            std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    restart_lammps(lmp, test_config, false, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
+    EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
+    if (lmp->atom->torque_flag)
+        EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
+
+    ifix = lmp->modify->get_fix_by_id("test");
+    if (!ifix) {
+        FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+    } else {
+        if (ifix->thermo_virial) {
+            EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress,
+                          epsilon);
+        }
+
+        stats.reset();
+
+        // global scalar
+        if (ifix->scalar_flag) {
+            double value = ifix->compute_scalar();
+            EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
+        }
+
+        // global vector
+        if (ifix->vector_flag) {
+            int num = ifix->size_vector;
+            EXPECT_EQ(num, test_config.global_vector.size());
+
+            for (int i = 0; i < num; ++i)
+                EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
+                                      epsilon);
+        }
+        if (print_stats && stats.has_data())
+            std::cerr << "global_data, restart, verlet: " << stats << std::endl;
+    }
+
+    if (lmp->atom->rmass == nullptr) {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        restart_lammps(lmp, test_config, true, false);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
+        EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
+
+        ifix = lmp->modify->get_fix_by_id("test");
+        if (!ifix) {
+            FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
+        } else {
+            if (ifix->thermo_virial) {
+                EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress,
+                              epsilon);
+            }
+
+            stats.reset();
+
+            // global scalar
+            if (ifix->scalar_flag) {
+                double value = ifix->compute_scalar();
+                EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
+            }
+
+            // global vector
+            if (ifix->vector_flag) {
+                int num = ifix->size_vector;
+                EXPECT_EQ(num, test_config.global_vector.size());
+
+                for (int i = 0; i < num; ++i)
+                    EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
+                                          epsilon);
+            }
+            if (print_stats && stats.has_data())
+                std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
+        }
+    }
+
+    // skip RESPA tests for KOKKOS
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index da2574a037..bdaae81512 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -101,6 +101,23 @@ void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<co
     if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
 }
 
+void EXPECT_TORQUES(const std::string &name, Atom *atom, const std::vector<coord_t> &t_ref,
+                    double epsilon)
+{
+    SCOPED_TRACE("EXPECT_TORQUES: " + name);
+    double **t       = atom->torque;
+    tagint *tag      = atom->tag;
+    const int nlocal = atom->nlocal;
+    ASSERT_EQ(nlocal + 1, t_ref.size());
+    ErrorStats stats;
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(t[i][0], t_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(t[i][1], t_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(t[i][2], t_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
+}
+
 // common read_yaml_file function
 bool read_yaml_file(const char *infile, TestConfig &config)
 {
diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h
index 8199537c39..3aadf7b791 100644
--- a/unittest/force-styles/test_main.h
+++ b/unittest/force-styles/test_main.h
@@ -45,5 +45,7 @@ void EXPECT_POSITIONS(const std::string &name, LAMMPS_NS::Atom *atom,
                       const std::vector<coord_t> &x_ref, double epsilon);
 void EXPECT_VELOCITIES(const std::string &name, LAMMPS_NS::Atom *atom,
                        const std::vector<coord_t> &v_ref, double epsilon);
+void EXPECT_TORQUES(const std::string &name, LAMMPS_NS::Atom *atom,
+                    const std::vector<coord_t> &t_ref, double epsilon);
 
 #endif
diff --git a/unittest/force-styles/tests/angle-cosine_squared.yaml b/unittest/force-styles/tests/angle-cosine_squared.yaml
index 9f3ceef385..472f1e57e0 100644
--- a/unittest/force-styles/tests/angle-cosine_squared.yaml
+++ b/unittest/force-styles/tests/angle-cosine_squared.yaml
@@ -16,7 +16,9 @@ angle_coeff: ! |
   3  50.0 120.0
   4 100.0 108.5
 equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
-extract: ! ""
+extract: |
+  k 1
+  theta0 1
 natoms: 29
 init_energy: 36.01162448576962
 init_stress: ! |2-
diff --git a/unittest/force-styles/tests/atomic-pair-meam_ms.yaml b/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
index d8dcd7b1eb..12c9f491aa 100644
--- a/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 7 Feb 2024
+lammps_version: 29 Aug 2024
 tags: slow
-date_generated: Wed Feb 28 17:07:42 2024
+date_generated: Fri Sep 27 14:17:24 2024
 epsilon: 2.5e-11
 skip_tests:
 prerequisites: ! |
@@ -17,78 +17,78 @@ pair_coeff: ! |
 extract: ! |
   scale 2
 natoms: 32
-init_vdwl: 785.6030480758675
+init_vdwl: 785.8717242418628
 init_coul: 0
 init_stress: ! |2-
-   3.3484562777721521e+03  3.6420237714822438e+03  3.6353392995221716e+03 -3.1708756217128752e+02 -7.7972133915567312e+01 -1.9763732315997078e+02
+   3.3495532442374852e+03  3.6432232807542064e+03  3.6365677037507535e+03 -3.1719725584382360e+02 -7.8010203158766885e+01 -1.9773004470467086e+02
 init_forces: ! |2
-    1  1.2671882952049245e+01 -1.3853231851077510e+00  4.5439363666101173e+01
-    2 -3.8831765890428208e+01 -1.5598031052421931e+02 -1.8130309648194238e+00
-    3 -6.1494363653409785e+01  2.6941705868913857e+02 -9.6911726427029521e+01
-    4  3.1464910628044116e+01  4.0207585968399570e+01  1.2103864047414767e+01
-    5  1.4903052489944621e+01 -3.4527783082194034e+01  6.6654211762662953e+01
-    6  5.5548661222686047e+00 -3.9623462470037410e+01 -2.8613497963820279e+01
-    7  8.0397023763303324e+00 -1.0757727989654303e+01 -4.3166301457121655e+01
-    8 -4.7852982145265067e+01 -4.5739689932561944e-02  1.1843318640063390e+02
-    9  9.3964008212392528e+01 -7.2172885595082938e+00  2.5433781685526100e+01
-   10  1.5271997609830436e+01 -5.8803169091726673e+01 -6.7108575386479288e+01
-   11 -2.5045971665663821e+01  1.1625946130045016e+02 -2.3085965300813825e+01
-   12  6.2629055188396414e+01  2.0611095490210126e+01 -2.8436306261149859e+01
-   13 -5.9236259945824884e+01  3.0240277910808498e+01 -1.9273929877935466e+01
-   14  6.8663923609350405e+01 -7.7397309055975725e+01  3.3069829655105920e+01
-   15 -4.9647288254699909e+01 -4.9489231564386692e+01  8.4478943742851953e+01
-   16 -1.2170657087644635e+01 -3.2040178726180827e+01  1.4894301261010035e+01
-   17  8.8923416811864868e+00  6.2137744083574610e+01 -4.0135012964265592e+01
-   18 -4.1397401572483183e+01  2.5783976616022077e+01 -4.0437450156810772e+00
-   19 -7.9531558557888033e+01  9.6620429213911947e+01  6.0896893032878161e+01
-   20  8.1086619135335383e+01  7.0912440236148569e+01 -7.1683775489576050e+01
-   21  1.0782008087175012e+02 -1.5990396045249986e+02 -2.5346325379258598e+01
-   22 -2.2473039860970294e+00  5.2408111378634587e+01  4.9048274485706003e+00
-   23 -2.7403676909994125e+01  8.1791101929225192e+01  4.6914817444621839e+01
-   24 -3.0326733771468501e+01  6.5019994519315844e+01 -2.8273999335586893e+01
-   25 -5.1399449796211421e+01 -3.1235356363355280e+01 -5.1117557575884405e+00
-   26  3.9830854256806596e+01 -5.5977510234235112e+01 -1.0703040355620866e+01
-   27  8.2947330460814442e+01  6.2103713508335836e+01  5.0160761445057645e+01
-   28 -7.8724584730369727e+01 -3.9670230601217270e+01 -2.7333809658021124e+00
-   29  6.8825650256056235e+01 -6.1113096673842620e+01 -1.5031235234703393e+01
-   30 -2.4157792055811530e+01 -1.9333002107500442e+02 -2.6525581060126832e+01
-   31  7.7150429127214139e+01 -6.9426709034866391e+01 -5.5252913067136127e+01
-   32 -1.5024891495451018e+02  8.4411417529769210e+01  2.9865316672080176e+01
-run_vdwl: 682.3135170292994
+    1  1.2678031763768246e+01 -1.3854742508554718e+00  4.5454792887005731e+01
+    2 -3.8844981281875995e+01 -1.5603552819975877e+02 -1.8118923154738256e+00
+    3 -6.1521100806352393e+01  2.6952064016220777e+02 -9.6945673391405251e+01
+    4  3.1474918811637131e+01  4.0221864481237098e+01  1.2106991684033252e+01
+    5  1.4909314739281982e+01 -3.4536196834067184e+01  6.6680113316670372e+01
+    6  5.5607589249640776e+00 -3.9634976929591176e+01 -2.8624069008648654e+01
+    7  8.0414671017475250e+00 -1.0757410086264327e+01 -4.3180176341738033e+01
+    8 -4.7873817108912888e+01 -4.7420260529060343e-02  1.1847882375259158e+02
+    9  9.3996311097334058e+01 -7.2230333911033835e+00  2.5439738584791549e+01
+   10  1.5276599260379086e+01 -5.8829432213236764e+01 -6.7137053986625617e+01
+   11 -2.5054152079132052e+01  1.1629384609515466e+02 -2.3089487061908105e+01
+   12  6.2647097499564396e+01  2.0615344433669222e+01 -2.8446593251382438e+01
+   13 -5.9256263857726850e+01  3.0249354974368117e+01 -1.9285948232134174e+01
+   14  6.8692971659580280e+01 -7.7423992900729019e+01  3.3088032924225352e+01
+   15 -4.9664996131324450e+01 -4.9505326080123282e+01  8.4506814079408798e+01
+   16 -1.2171749225905778e+01 -3.2053078930294205e+01  1.4901314161249992e+01
+   17  8.9019136643456704e+00  6.2170468054303171e+01 -4.0153594811039476e+01
+   18 -4.1412343566976787e+01  2.5794429840154532e+01 -4.0452395104665770e+00
+   19 -7.9564629952098812e+01  9.6651354759152042e+01  6.0917538476309034e+01
+   20  8.1113225492719948e+01  7.0936914728750452e+01 -7.1709964771002802e+01
+   21  1.0786611258149451e+02 -1.5995593790998802e+02 -2.5357133081597116e+01
+   22 -2.2483895934790117e+00  5.2422862488362668e+01  4.9054605585862063e+00
+   23 -2.7411037080061696e+01  8.1824682560423952e+01  4.6924090717621404e+01
+   24 -3.0337790467628789e+01  6.5042256803587094e+01 -2.8281618777457169e+01
+   25 -5.1415393535843094e+01 -3.1244066397305112e+01 -5.1143010322252600e+00
+   26  3.9844215835017884e+01 -5.6005352146508933e+01 -1.0697304736074248e+01
+   27  8.2979029329921474e+01  6.2118434060881889e+01  5.0173878089540807e+01
+   28 -7.8756083263727049e+01 -3.9682964173922336e+01 -2.7297307297757669e+00
+   29  6.8847386805449901e+01 -6.1132449248608829e+01 -1.5035416587044770e+01
+   30 -2.4167347842918304e+01 -1.9339953044247520e+02 -2.6538712090889941e+01
+   31  7.7180780195802967e+01 -6.9452945194801330e+01 -5.5269947455868873e+01
+   32 -1.5031005896904509e+02  8.4442662147909857e+01  2.9876267940724031e+01
+run_vdwl: 682.5163056385919
 run_coul: 0
 run_stress: ! |2-
-   3.2220423802202231e+03  3.3749844973876429e+03  3.3217643573058244e+03 -2.8493376779188281e+02 -5.1850956493150733e+00 -3.1548413267512802e+02
+   3.2230508407097536e+03  3.3760038825364995e+03  3.3227514025504679e+03 -2.8503754654683991e+02 -5.2173119201137954e+00 -3.1564189857665059e+02
 run_forces: ! |2
-    1 -1.2080548564836072e+01 -2.5477429439416710e+01  1.3806658731417755e+01
-    2 -3.7225520761818601e+01 -1.5818788485602025e+02  3.6451090218322113e+00
-    3 -3.2025464407673795e+01  2.5325620480420051e+02 -6.1031861941385266e+01
-    4  2.8988993769053742e+01  4.8033753615324457e+01  4.5694168356438283e+00
-    5 -1.2111374313827447e+01 -2.6961881177725004e+01  4.9632634513889542e+01
-    6  1.1311954816991424e+01 -5.0058087854226159e+01 -2.3204914001781273e+01
-    7  2.1516323786702536e+01 -5.0655040143290933e+00 -3.8825663342733620e+01
-    8 -5.6894831060887554e+01  1.3949056084318798e+01  1.1660108213204735e+02
-    9  7.2998009821741320e+01  4.8416842517465923e+00  2.3999831954683799e+01
-   10  1.7317912093622368e+01 -3.0947927635823405e+01 -1.2110169744224052e+01
-   11 -1.1067246227356863e+01  9.1960655066099605e+01 -2.2189177432965508e+01
-   12  4.1022329509360503e+01  1.2454231845197597e+01 -2.6395875385015671e+01
-   13 -5.2111607038923381e+01  3.3882585667855231e+01 -1.8629522935187623e+01
-   14  8.4036225281616041e+01 -9.3803437140562750e+01  1.6331247969198998e+01
-   15 -4.2720657484421395e+01 -4.3226247350447558e+01  7.1228336312410107e+01
-   16 -1.5337511847731712e+01 -3.3391288191194008e+01  2.4548585347623519e+01
-   17 -1.1747625966656585e+00  4.5776133215622977e+01 -3.9163692487889747e+01
-   18 -1.9491081233389249e+01  8.1566249764824512e+00 -7.8409414667475472e+00
-   19 -6.3157066638040050e+01  1.1562375461943864e+02  2.4100335394819872e+01
-   20  8.5633177613771736e+01  8.3249649056120163e+01 -6.5949837133210536e+01
-   21  7.2627995354135379e+01 -1.0905523323056843e+02 -9.7050849900191878e+00
-   22 -6.9254927960387569e+00  5.3565487765173124e+01  3.5264724633499451e+00
-   23 -2.6913648610060896e+01  5.7376365847813567e+01  2.7795031305112104e+01
-   24 -4.2988718884544781e+01  5.0965555337988739e+01 -4.0879720794423847e+01
-   25 -4.1545681275179334e+01 -2.6070548274497312e+01  4.6030493990981363e+00
-   26  4.7343706717511481e+01 -5.2491830895913587e+01 -7.5334343348923181e+00
-   27  7.1967929368447670e+01  6.4565679128450881e+01  4.3787238332434981e+01
-   28 -8.4353146891369605e+01 -3.5766877650630498e+01 -1.8194167121606220e+01
-   29  6.8890904369057438e+01 -6.3904080920499425e+01 -1.5203579536664831e+01
-   30 -1.0556200802502623e+01 -1.7613156919674918e+02  7.5443620074181723e+00
-   31  5.4944350533734486e+01 -4.1411243100978645e+01 -4.7232700660537759e+01
-   32 -1.0991925160047839e+02  3.4293649647748623e+01  1.8370951588304823e+01
+    1 -1.2090173295580399e+01 -2.5487883945517630e+01  1.3808838454744908e+01
+    2 -3.7237910628063261e+01 -1.5824464170923355e+02  3.6503404792558127e+00
+    3 -3.2043035190157688e+01  2.5334019834530716e+02 -6.1034051445150155e+01
+    4  2.8998234751624985e+01  4.8055299345669440e+01  4.5656027808244133e+00
+    5 -1.2112869933423042e+01 -2.6974221683197079e+01  4.9628143533381760e+01
+    6  1.1320499764680376e+01 -5.0075627603859388e+01 -2.3210788856798693e+01
+    7  2.1525286596972293e+01 -5.0612198361667318e+00 -3.8835531029268516e+01
+    8 -5.6920318481334483e+01  1.3956984193319112e+01  1.1664367763180698e+02
+    9  7.3014299955127811e+01  4.8453448145331830e+00  2.4005633336000450e+01
+   10  1.7334247568589937e+01 -3.0951264895930947e+01 -1.2098494158427552e+01
+   11 -1.1068236390689501e+01  9.1978964379138006e+01 -2.2192310200658977e+01
+   12  4.1024777584281992e+01  1.2450909775738268e+01 -2.6406356553381471e+01
+   13 -5.2125188945456109e+01  3.3894870845912308e+01 -1.8641032580242040e+01
+   14  8.4073387111870915e+01 -9.3839905507037258e+01  1.6333318901064604e+01
+   15 -4.2733775860448283e+01 -4.3238316015855247e+01  7.1246856036892538e+01
+   16 -1.5340501821929074e+01 -3.3400662017224057e+01  2.4562380519255392e+01
+   17 -1.1715139816660738e+00  4.5788292882495313e+01 -3.9174666280409781e+01
+   18 -1.9491459474534334e+01  8.1545423197633173e+00 -7.8445502241667988e+00
+   19 -6.3181153697293830e+01  1.1567329898860092e+02  2.4099836723818225e+01
+   20  8.5663613243830795e+01  8.3281929350100455e+01 -6.5972056492100549e+01
+   21  7.2638295944390450e+01 -1.0906810299911923e+02 -9.7045146810280265e+00
+   22 -6.9298621647527145e+00  5.3582152832265017e+01  3.5256360655260721e+00
+   23 -2.6920557734805946e+01  5.7391375795608639e+01  2.7792756121832976e+01
+   24 -4.3008239583617986e+01  5.0977860095270927e+01 -4.0896731412242126e+01
+   25 -4.1555323363040571e+01 -2.6076701895225362e+01  4.6068938613354327e+00
+   26  4.7357611379697481e+01 -5.2514920519809515e+01 -7.5300304334859138e+00
+   27  7.1991802256166125e+01  6.4584586687828136e+01  4.3795127790491549e+01
+   28 -8.4388730240114583e+01 -3.5773741223229699e+01 -1.8202647600037025e+01
+   29  6.8913997789826411e+01 -6.3928093090711798e+01 -1.5208106689199704e+01
+   30 -1.0554586739550208e+01 -1.7619073621537578e+02  7.5539030147881272e+00
+   31  5.4956113366880004e+01 -4.1415704831825025e+01 -4.7244672552358615e+01
+   32 -1.0993872978748152e+02  3.4285133337768080e+01  1.8377595937936768e+01
 ...
diff --git a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
index 9406206497..ac451dbf9e 100644
--- a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
+++ b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
@@ -16,7 +16,10 @@ bond_coeff: ! |
   4 650.0 1.2 0.2
   5 450.0 1.0 0.0
 equilibrium: 5 1.5 1.1 1.3 1.2 1
-extract: ! ""
+extract: ! |
+  k 1
+  r0 1
+  r1 1
 natoms: 29
 init_energy: 0
 init_stress: ! |2-
diff --git a/unittest/force-styles/tests/fix-timestep-efield_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_const.yaml
index cd813997e2..932f11179e 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_const.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:58 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Tue Aug  6 02:04:43 2024
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -10,11 +11,14 @@ pre_commands: ! ""
 post_commands: ! |
   fix move all nve
   fix test solute efield 0.0 -0.1 0.1
+  fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  3.1221533030312409e-01 -2.8129669718847106e-01  0.0000000000000000e+00  0.0000000000000000e+00  2.8129669718847106e-01
 global_scalar: -0.030918633114652927
 global_vector: ! |-
-  3 0 -2.220446049250313e-16 2.220446049250313e-16
+  3 0 0 0
 run_pos: ! |2
     1 -2.7045797446143222e-01  2.4912780824342802e+00 -1.6702148063946790e-01
     2  3.1004707684044314e-01  2.9610914097014920e+00 -8.5452223796947857e-01
@@ -46,33 +50,33 @@ run_pos: ! |2
    28 -2.7473562684513779e+00 -4.0200819932379650e+00  1.5830052163433976e+00
    29 -1.3126000191359843e+00 -3.5962518039484861e+00  2.2746342468738585e+00
 run_vel: ! |2
-    1  8.1658312222614663e-03  1.6575957150422167e-02  4.7291974403202448e-03
-    2  5.4638876708023821e-03  5.0404029111476506e-03 -1.3039774181753307e-03
-    3 -8.2285460105815302e-03 -1.2921801247052923e-02 -4.0992611431015756e-03
-    4 -3.7708744841912487e-03 -6.6156123307326833e-03 -1.0763844399678132e-03
-    5 -1.1020911952034354e-02 -9.9319392840069663e-03 -2.7996700321696274e-03
+    1  8.1658312222614663e-03  1.6575957150422167e-02  4.7291974403202422e-03
+    2  5.4638876708023821e-03  5.0404029111476524e-03 -1.3039774181753297e-03
+    3 -8.2285460105815285e-03 -1.2921801247052927e-02 -4.0992611431015730e-03
+    4 -3.7708744841912487e-03 -6.6156123307326850e-03 -1.0763844399678134e-03
+    5 -1.1020911952034355e-02 -9.9319392840069645e-03 -2.7996700321696287e-03
     6 -3.9693502572798259e-02  4.6742328405570736e-02  3.7202597389078947e-02
-    7  9.0976114937484250e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
-    8  7.9254327404120941e-03 -3.2975389442540595e-03  3.4504402492869846e-02
-    9  1.5591017009909064e-03  3.5830453659612422e-03  1.5180501660659096e-02
+    7  9.0976114937484228e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
+    8  7.9254327404120941e-03 -3.2975389442540604e-03  3.4504402492869859e-02
+    9  1.5591017009909053e-03  3.5830453659612426e-03  1.5180501660659096e-02
    10  2.9199490526855283e-02 -2.9258641689434338e-02 -1.5005297297757594e-02
-   11 -4.7836605087433386e-03 -3.7914729059920198e-03 -2.3035595838662840e-03
-   12  2.2697954637435859e-03 -3.0717924023358485e-04 -3.1050775042142892e-03
-   13  2.7523035532740596e-03  5.7750272572237955e-03 -7.5235664623991166e-04
-   14  3.5240740939544214e-03 -5.8353371764581791e-03 -3.9081837862824593e-03
+   11 -4.7836605087433395e-03 -3.7914729059920194e-03 -2.3035595838662840e-03
+   12  2.2697954637435872e-03 -3.0717924023358680e-04 -3.1050775042142913e-03
+   13  2.7523035532740596e-03  5.7750272572237955e-03 -7.5235664623990917e-04
+   14  3.5240740939544192e-03 -5.8353371764581765e-03 -3.9081837862824575e-03
    15 -1.8549049501666087e-03 -5.8961708769767604e-03  6.3361117899020467e-03
    16  1.8685917131732017e-02 -1.3347834929626302e-02 -4.5570644533488594e-02
    17 -1.2900152726318757e-02  9.8178161596953993e-03  3.7244993882472807e-02
-   18 -8.0065793345388101e-04 -8.6270471230818341e-04 -1.4483040707563421e-03
-   19  1.2452390842995829e-03 -2.5061097113172779e-03  7.2998631014686054e-03
-   20  3.5930060230102141e-03  3.6938860309017889e-03  3.2322732690523012e-03
-   21 -1.4689220346471620e-03 -2.7352130047668410e-04  7.0581623957410638e-04
-   22 -7.0694199254063778e-03 -4.2577148925930248e-03  2.8079117595076618e-04
-   23  6.0446963119010697e-03 -1.4000131615444645e-03  2.5819754845290274e-03
-   24  3.1926368357822996e-04 -9.9445664356196447e-04  1.4999997179198298e-04
-   25  1.3789755154241975e-04 -4.4335894822910855e-03 -8.1808135929846665e-04
-   26  2.0485904038928891e-03  2.7813358638196055e-03  4.3245727151208667e-03
-   27  4.5604119916965464e-04 -1.0305523051824380e-03  2.1188058452236590e-04
-   28 -6.2544520862769975e-03  1.4127711175481057e-03 -1.8429821884839938e-03
-   29  6.4110631531126019e-04  3.1273432715248138e-03  3.7253671107199712e-03
+   18 -8.0065793345388101e-04 -8.6270471230818330e-04 -1.4483040707563431e-03
+   19  1.2452390842995818e-03 -2.5061097113172792e-03  7.2998631014686071e-03
+   20  3.5930060230102141e-03  3.6938860309017889e-03  3.2322732690523034e-03
+   21 -1.4689220346471620e-03 -2.7352130047668405e-04  7.0581623957410638e-04
+   22 -7.0694199254063787e-03 -4.2577148925930248e-03  2.8079117595076618e-04
+   23  6.0446963119010697e-03 -1.4000131615444645e-03  2.5819754845290278e-03
+   24  3.1926368357822991e-04 -9.9445664356196447e-04  1.4999997179198287e-04
+   25  1.3789755154241959e-04 -4.4335894822910855e-03 -8.1808135929846654e-04
+   26  2.0485904038928895e-03  2.7813358638196051e-03  4.3245727151208667e-03
+   27  4.5604119916965442e-04 -1.0305523051824363e-03  2.1188058452236553e-04
+   28 -6.2544520862769983e-03  1.4127711175481021e-03 -1.8429821884839938e-03
+   29  6.4110631531126225e-04  3.1273432715248112e-03  3.7253671107199729e-03
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
new file mode 100644
index 0000000000..d889968db6
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
@@ -0,0 +1,109 @@
+---
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 21:46:33 2024
+epsilon: 2e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix efield
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute efield 0.0 -0.1 0.1
+input_file: in.dipole
+natoms: 29
+global_scalar: 5.323551487649474
+global_vector: ! |-
+  3 0 0 0
+run_pos: ! |2
+    1 -2.7803395919988250e-01  2.4746113957575506e+00 -1.7221055624989043e-01
+    2  3.0862275733044281e-01  2.9608256711658929e+00 -8.5204259894833823e-01
+    3 -6.9730353651054677e-01  1.2462185235506165e+00 -6.2333170008106076e-01
+    4 -1.5803707788642558e+00  1.4864216493511191e+00 -1.2553333144872691e+00
+    5 -9.0224637486770010e-01  9.3187101763772007e-01  4.0100026498818492e-01
+    6  2.9068098249777818e-01  2.3317755418235958e-01 -1.2787854346401060e+00
+    7  3.4003718022438006e-01 -1.1136458545317439e-02 -2.4674043539784920e+00
+    8  1.1653603994058781e+00 -4.8553538245393735e-01 -6.7455699042973893e-01
+    9  1.3798605257891061e+00 -2.5606949147401714e-01  2.7646698442033224e-01
+   10  2.0213511597812359e+00 -1.4294263001051324e+00 -9.6869511230628547e-01
+   11  1.7900398780219073e+00 -1.9910605295844079e+00 -1.8892677004539045e+00
+   12  3.0052519569684715e+00 -4.9050496445328290e-01 -1.6215568178297506e+00
+   13  4.0521826738629381e+00 -8.9321351964942697e-01 -1.6399622114060945e+00
+   14  2.6048704355881833e+00 -4.1699645854738832e-01 -2.6633172811775432e+00
+   15  2.9682789927413045e+00  5.5558820658819164e-01 -1.2357788915285541e+00
+   16  2.6531499373970879e+00 -2.3977947524956051e+00  3.1767580086883969e-02
+   17  2.2316478624956817e+00 -2.1010963925555934e+00  1.1526347069081506e+00
+   18  2.1372510164775917e+00  3.0158506000670471e+00 -3.5167916423912540e+00
+   19  1.5345707099325703e+00  2.6249696297497245e+00 -4.2370263294605586e+00
+   20  2.7732095850735732e+00  3.6929598470822609e+00 -3.9337745509644702e+00
+   21  4.9045170966506779e+00 -4.0748031756039733e+00 -3.6218925414637724e+00
+   22  4.3601484254173615e+00 -4.2118940901718647e+00 -4.4596265759840623e+00
+   23  5.7410255603426821e+00 -3.5837707365543663e+00 -3.8765903698198994e+00
+   24  2.0689205181437282e+00  3.1527432700151787e+00  3.1544823899087238e+00
+   25  1.3065187961786864e+00  3.2665243034421700e+00  2.5127268092211676e+00
+   26  2.5789541569135683e+00  4.0089379439900057e+00  3.2207820820981503e+00
+   27 -1.9618638791883916e+00 -4.3549504053758268e+00  2.1090482240812847e+00
+   28 -2.7443201293863742e+00 -4.0212170735729584e+00  1.5850082667482344e+00
+   29 -1.3141860113747614e+00 -3.5978986954166352e+00  2.2741894687371453e+00
+run_vel: ! |2
+    1  1.1236143544142998e-03  1.3615061488813968e-03  1.9035146531107875e-05
+    2  3.8968322106659220e-03  4.6153851102938084e-03  1.3004266866309365e-03
+    3 -1.6759039090575756e-03  5.6410326296895460e-04 -6.5573998085605308e-04
+    4 -2.2599843514772115e-03 -3.8290476239094783e-03 -2.4796763793128265e-03
+    5 -6.0394625433784410e-03 -4.5348465561185066e-03 -1.3711951052336872e-03
+    6 -3.1023884715655490e-03  4.6637296517233725e-03  4.6189123645965016e-03
+    7 -5.2419935748452737e-05 -1.2319086507260619e-03 -3.2654613259055676e-03
+    8  8.3601735362959304e-04 -9.5637212087811387e-04  1.8785968961167793e-03
+    9  8.4122759994834529e-04  2.0922433389435784e-04  6.4346601850387691e-03
+   10  2.3678265535346989e-03 -1.5212081023084892e-03 -1.1281854658615922e-03
+   11 -2.5475261615126705e-03 -2.3919533481450207e-03 -2.2311276418214019e-03
+   12  1.1421771336981225e-03 -6.2449989986439278e-04 -1.3944269209182573e-03
+   13  3.3571788228550390e-03  4.5917035556149836e-03 -7.2280548749387651e-04
+   14  1.7062612115025355e-03 -4.9841491672042619e-03 -3.8873699403456042e-03
+   15 -3.0289993105478935e-03 -4.5330921360638319e-03  4.7358760686849613e-03
+   16  1.4739447117825949e-03 -1.5730324097209085e-03 -2.5910350086283409e-03
+   17  1.8178020207200592e-06  8.2471901124066651e-04  2.5861088770288477e-03
+   18 -6.1590009973258066e-04 -9.3553764271450690e-04 -3.7200153139999693e-04
+   19  3.2061425510644030e-04 -3.0287047640615156e-03  5.8636911223825961e-03
+   20  4.1715098782670965e-03  4.3790563537493962e-03  2.5400818877712398e-03
+   21 -9.7312009033477575e-04  1.5100049673511838e-04 -1.5172282348038986e-04
+   22 -5.2572212429860743e-03 -3.5787417430626820e-03  1.8543943930500865e-03
+   23  3.2939362683106128e-03 -2.8836279185067231e-03  2.6255213558360269e-03
+   24  2.5638398658457592e-04  4.3450813156814999e-04 -4.5928187145017301e-04
+   25  2.1619084724042686e-03 -4.4534715375427044e-03  7.6930725248380827e-04
+   26  1.6282501420738550e-04  5.6085644860791274e-05  3.9231484240579272e-03
+   27 -2.4066098679756474e-04  3.1636377958111164e-04 -5.3626843391511858e-04
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+   29 -8.6242002778640222e-04  1.5767896868750036e-03  3.2980383776088458e-03
+run_torque: ! |2
+    1 -8.5357527435914071e-01 -5.3719824654427417e-01 -5.3719824654427417e-01
+    2  1.1164762300859654e+00  1.0884510402842875e+00  1.0884510402842875e+00
+    3  6.7627977540651552e-01  3.2882282463826995e-01  3.2882282463826995e-01
+    4  2.9575381610511360e+00  6.3262796353754214e-01  6.3262796353754214e-01
+    5 -2.0623461392521740e+00  8.4166297527803235e-01  8.4166297527803235e-01
+    6  9.8242175844085367e-01 -1.6908759916154248e-01 -1.6908759916154248e-01
+    7 -1.3684609891014952e+00 -8.0606058406150949e-01 -8.0606058406150949e-01
+    8 -1.1874337657028966e+00 -2.6646753617169627e-01 -2.6646753617169627e-01
+    9 -1.0177972619106430e+00  2.1477723017368913e+00  2.1477723017368913e+00
+   10  2.5538853609868983e+00 -1.3797674437477894e+00 -1.3797674437477894e+00
+   11 -1.3439139083704066e+00  1.5074058265158885e+00  1.5074058265158885e+00
+   12  2.9652524051282363e+00 -4.5726725480648156e-01 -4.5726725480648156e-01
+   13 -1.2321028588273288e+00  2.0829614135052950e+00  2.0829614135052950e+00
+   14 -2.3022900866870475e+00  3.4249143995027564e-01  3.4249143995027564e-01
+   15 -2.2389603707876993e-01 -1.0999871400210739e+00 -1.0999871400210739e+00
+   16  9.2419348248650579e-01  2.1428687117582701e+00  2.1428687117582701e+00
+   17  2.7094271617240540e+00  7.2665988123741851e-02  7.2665988123741851e-02
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml b/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
new file mode 100644
index 0000000000..f306034640
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
@@ -0,0 +1,118 @@
+---
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 22:46:18 2024
+epsilon: 2e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix efield
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  variable xforce delete
+  variable xforce equal 0.1*step/10.0
+  variable yforce delete
+  variable yforce equal 0.2*step/20.0
+  variable zforce delete
+  variable zforce equal 0.3*step/30.0
+  fix test solute efield v_xforce v_yforce v_zforce
+  fix_modify test virial yes
+input_file: in.dipole
+natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: 0
+global_vector: ! |-
+  3 -1.1102230246251565e-16 -1.1102230246251565e-16 -1.1102230246251565e-16
+run_pos: ! |2
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+    2  3.0864099030230185e-01  2.9609184454137019e+00 -8.5209600355138704e-01
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+   29 -1.3141860113747683e+00 -3.5978986954166383e+00  2.2741894687371484e+00
+run_vel: ! |2
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+    2  3.9239288756989016e-03  4.7172177954433788e-03  1.2587212580222184e-03
+    3 -1.6759752389904064e-03  5.6386389592282232e-04 -6.5566849439663093e-04
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+    6 -3.1005005132647293e-03  4.6700701138933255e-03  4.6163000387542787e-03
+    7 -5.3188586817768639e-05 -1.2346121248938561e-03 -3.2643401792630212e-03
+    8  8.3489219083866242e-04 -9.6003848332027136e-04  1.8801202990819514e-03
+    9  8.7162816848026234e-04  3.1364623622102896e-04  6.3917296813706522e-03
+   10  2.3680868557455818e-03 -1.5203429248592441e-03 -1.1285650316897892e-03
+   11 -2.5388840283489342e-03 -2.3618541252316532e-03 -2.2440122087485034e-03
+   12  1.1412159144708132e-03 -6.2782650780501229e-04 -1.3930048293318753e-03
+   13  3.3658569001843641e-03  4.6217055285812667e-03 -7.3566554681633899e-04
+   14  1.7149215410627553e-03 -4.9542364152862740e-03 -3.8999231155933270e-03
+   15 -3.0204251503176452e-03 -4.5033742607606102e-03  4.7230261700345021e-03
+   16  1.4757444573234482e-03 -1.5666516321294532e-03 -2.5937088506404159e-03
+   17  1.0571264012818976e-06  8.2201760099452344e-04  2.5872403829922935e-03
+   18 -6.1590009975964484e-04 -9.3553764274130838e-04 -3.7200153139700973e-04
+   19  3.2061425507972274e-04 -3.0287047641009905e-03  5.8636911224663182e-03
+   20  4.1715098782492523e-03  4.3790563537376538e-03  2.5400818877933480e-03
+   21 -9.7312009033487896e-04  1.5100049673665020e-04 -1.5172282348215765e-04
+   22 -5.2572212429864151e-03 -3.5787417430601385e-03  1.8543943930504219e-03
+   23  3.2939362683093013e-03 -2.8836279185044679e-03  2.6255213558361900e-03
+   24  2.5638398658362307e-04  4.3450813156448382e-04 -4.5928187144820296e-04
+   25  2.1619084723496903e-03 -4.4534715376318085e-03  7.6930725246239842e-04
+   26  1.6282501420679502e-04  5.6085644857617055e-05  3.9231484240590028e-03
+   27 -2.4066098679621984e-04  3.1636377958145940e-04 -5.3626843391455024e-04
+   28 -3.4277217399801899e-03  3.7010237059051832e-04  1.5959546006432193e-05
+   29 -8.6242002780014568e-04  1.5767896868705918e-03  3.2980383776149932e-03
+run_torque: ! |2
+    1 -2.4436070050579253e+00  4.5061479554988704e-01  1.9929922095080381e+00
+    2  2.1195936058917191e+00  2.5755452131595669e-01 -2.3771481272076755e+00
+    3 -2.5250330905076650e+00  1.7960867151270548e+00  7.2894637538061047e-01
+    4 -8.3457683612426237e-01  2.1064060533126194e+00 -1.2718292171883570e+00
+    5  1.7827105075374519e+00 -1.0429633292471694e+00 -7.3974717829028225e-01
+    6  2.4804444324082988e+00 -9.8252359215704177e-01 -1.4979208402512567e+00
+    7  2.1855709506971714e+00 -2.2850183382383915e+00  9.9447387541219956e-02
+    8  2.4111434047810372e+00 -1.8937192376090342e+00 -5.1742416717200301e-01
+    9  4.8925439897630674e-01  1.0664717371371024e+00 -1.5557261361134094e+00
+   10  4.4248864855928816e-01 -3.0350413488311634e-01 -1.3898451367617182e-01
+   11  1.6560442813187830e+00 -1.5966304279484356e-01 -1.4963812385239397e+00
+   12  9.5494331320688497e-01  3.4281550160266666e-01 -1.2977588148095516e+00
+   13  5.3080735403713286e-01  9.0812431025473794e-01 -1.4389316642918708e+00
+   14 -1.8067673652119607e+00  2.5646079989138193e-01  1.5503065653205788e+00
+   15 -2.2860558945796523e+00  1.7347982044145904e-01  2.1125760741381931e+00
+   16  6.1857755737751563e-01  1.7746835837124604e+00 -2.3932611410899760e+00
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+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/fix-timestep-efield_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_region.yaml
index 425715662f..d0770a1ab8 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_region.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_region.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:58 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sat Aug  3 05:18:10 2024
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -11,8 +12,11 @@ post_commands: ! |
   region half block 0 EDGE EDGE EDGE EDGE EDGE
   fix move all nve
   fix test solute efield 0.1 0.1 0.1 region half
+  fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
+run_stress: ! |2-
+   1.1952991612400572e+00  1.9458378941195973e+00 -3.1399685374218067e-01  1.9458378941195973e+00 -3.1399685374218067e-01 -3.1399685374218067e-01
 global_scalar: -2.8271402016174743
 global_vector: ! |-
   3 0.714877019 0.714877019 0.714877019
@@ -47,33 +51,33 @@ run_pos: ! |2
    28 -2.7473562684514778e+00 -4.0200819932382421e+00  1.5830052163435122e+00
    29 -1.3126000191360516e+00 -3.5962518039482134e+00  2.2746342468738145e+00
 run_vel: ! |2
-    1  8.1708759711752958e-03  1.6517639874638803e-02  4.7902879389058383e-03
-    2  5.5964331165928010e-03  5.3239383069183174e-03 -1.2861059284729379e-03
-    3 -8.2292637161143385e-03 -1.2926128087381868e-02 -4.0984161443673190e-03
+    1  8.1708759711752975e-03  1.6517639874638803e-02  4.7902879389058340e-03
+    2  5.5964331165928010e-03  5.3239383069183226e-03 -1.2861059284729340e-03
+    3 -8.2292637161143403e-03 -1.2926128087381868e-02 -4.0984161443673173e-03
     4 -3.7697526145864203e-03 -6.5725127853647532e-03 -1.1187560499435428e-03
-    5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010374e-03
+    5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010383e-03
     6 -3.9598958324881833e-02  4.6903198210396124e-02  3.7196915155023061e-02
-    7  8.4653619788661286e-04 -1.0186461918106198e-02 -5.1609252834488979e-02
+    7  8.4653619788661264e-04 -1.0186461918106198e-02 -5.1609252834488979e-02
     8  7.8471683791752362e-03 -3.4193297369123185e-03  3.4507457170165158e-02
-    9  1.7075694205393060e-03  3.8777304373514634e-03  1.5162863367694195e-02
+    9  1.7075694205393051e-03  3.8777304373514639e-03  1.5162863367694195e-02
    10  2.9215614627888371e-02 -2.9240701545949585e-02 -1.5006701597915331e-02
-   11 -4.7405866731533054e-03 -3.7068192956066894e-03 -2.3045121721450906e-03
-   12  2.2290126422970882e-03 -3.8809497069252936e-04 -3.1047965880797871e-03
-   13  2.7935114371385656e-03  5.8586940588092199e-03 -7.5304481929041526e-04
-   14  3.5665654501702681e-03 -5.7512922858593447e-03 -3.9089424767000339e-03
-   15 -1.8139594485811785e-03 -5.8166150528014193e-03  6.3351631624150211e-03
+   11 -4.7405866731533063e-03 -3.7068192956066894e-03 -2.3045121721450897e-03
+   12  2.2290126422970895e-03 -3.8809497069252735e-04 -3.1047965880797879e-03
+   13  2.7935114371385635e-03  5.8586940588092181e-03 -7.5304481929041461e-04
+   14  3.5665654501702677e-03 -5.7512922858593447e-03 -3.9089424767000365e-03
+   15 -1.8139594485811841e-03 -5.8166150528014202e-03  6.3351631624150228e-03
    16  1.8770941362463107e-02 -1.3183631365002509e-02 -4.5573108750104258e-02
    17 -1.2963606226862703e-02  9.6937549225388098e-03  3.7247063085491160e-02
-   18 -8.0065796921844994e-04 -8.6270475993526386e-04 -1.4483040616159765e-03
-   19  1.2452390834561400e-03 -2.5061097124141904e-03  7.2998631012995028e-03
-   20  3.5930060224885880e-03  3.6938860305007859e-03  3.2322732691378846e-03
-   21 -1.4689220363177679e-03 -2.7352129611332704e-04  7.0581624058295520e-04
-   22 -7.0694199254319476e-03 -4.2577148923730610e-03  2.8079117602693740e-04
-   23  6.0446963117453019e-03 -1.4000131613672311e-03  2.5819754846776472e-03
-   24  3.1926367807141095e-04 -9.9445664297286387e-04  1.4999997144977533e-04
-   25  1.3789754489252400e-04 -4.4335894881614539e-03 -8.1808136766960723e-04
-   26  2.0485904035389413e-03  2.7813358635286672e-03  4.3245727149205113e-03
-   27  4.5604120798143971e-04 -1.0305522996113419e-03  2.1188058145416930e-04
-   28 -6.2544520867286501e-03  1.4127711163405999e-03 -1.8429821880090427e-03
-   29  6.4110631523949934e-04  3.1273432721623264e-03  3.7253671106301819e-03
+   18 -8.0065796921844994e-04 -8.6270475993526386e-04 -1.4483040616159767e-03
+   19  1.2452390834561398e-03 -2.5061097124141909e-03  7.2998631012995037e-03
+   20  3.5930060224885880e-03  3.6938860305007859e-03  3.2322732691378851e-03
+   21 -1.4689220363177679e-03 -2.7352129611332672e-04  7.0581624058295423e-04
+   22 -7.0694199254319502e-03 -4.2577148923730627e-03  2.8079117602693848e-04
+   23  6.0446963117453028e-03 -1.4000131613672311e-03  2.5819754846776498e-03
+   24  3.1926367807141078e-04 -9.9445664297286344e-04  1.4999997144977506e-04
+   25  1.3789754489252368e-04 -4.4335894881614556e-03 -8.1808136766960712e-04
+   26  2.0485904035389417e-03  2.7813358635286672e-03  4.3245727149205113e-03
+   27  4.5604120798143960e-04 -1.0305522996113417e-03  2.1188058145416919e-04
+   28 -6.2544520867286509e-03  1.4127711163405992e-03 -1.8429821880090427e-03
+   29  6.4110631523949977e-04  3.1273432721623255e-03  3.7253671106301819e-03
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
index 6fa0a5c3a6..7680373091 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:58 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sat Aug  3 05:18:19 2024
 epsilon: 2e-13
 skip_tests:
 prerequisites: ! |
@@ -15,8 +16,11 @@ post_commands: ! |
   variable zforce equal 0.1*step/10.0
   fix move all nve
   fix test solute efield v_xforce 0.0 v_zforce
+  fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 global_scalar: 0
 global_vector: ! |-
   3 10.275935322301738 0 -1.1102230246251565e-16
@@ -51,33 +55,33 @@ run_pos: ! |2
    28 -2.7473562684520521e+00 -4.0200819932381933e+00  1.5830052163436978e+00
    29 -1.3126000191401406e+00 -3.5962518039484013e+00  2.2746342468762424e+00
 run_vel: ! |2
-    1  8.3523967935972103e-03  1.6515254595637210e-02  4.7615576657187714e-03
-    2  5.8941247186566573e-03  5.1722227122822807e-03 -1.3701427920021986e-03
-    3 -8.2167795197999119e-03 -1.2923450588576815e-02 -4.1004252694225585e-03
-    4 -4.4263651845063874e-03 -6.5742418325391832e-03 -1.0955970988773401e-03
-    5 -1.1398448905979295e-02 -9.8894689730743574e-03 -2.8263847809119743e-03
-    6 -3.9500939815668802e-02  4.6887414365051332e-02  3.7133775134254386e-02
-    7  6.9842523048380231e-04 -1.0129392818228253e-02 -5.1594363495221361e-02
-    8  7.2583991981464485e-03 -3.4658371736488846e-03  3.4580276362563396e-02
-    9  3.6026391644265426e-03  3.7375102720979521e-03  1.5034460098373481e-02
+    1  8.3523967935972103e-03  1.6515254595637210e-02  4.7615576657187705e-03
+    2  5.8941247186566573e-03  5.1722227122822824e-03 -1.3701427920021960e-03
+    3 -8.2167795197999154e-03 -1.2923450588576812e-02 -4.1004252694225567e-03
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+    8  7.2583991981464493e-03 -3.4658371736488855e-03  3.4580276362563389e-02
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    10  2.9376323673810063e-02 -2.9204189651235765e-02 -1.4984527368425798e-02
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-   12  1.0565849247321684e-03 -3.4812418704811908e-04 -3.0814227273971736e-03
-   13  4.3770864839260621e-03  5.8265173175360025e-03 -7.6851845061108928e-04
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-   15 -6.2134887575598864e-04 -5.8525914810640808e-03  6.3025497777745602e-03
+   11 -4.0094188700564764e-03 -3.7533811174124440e-03 -2.3323227192170856e-03
+   12  1.0565849247321719e-03 -3.4812418704811902e-04 -3.0814227273971723e-03
+   13  4.3770864839260621e-03  5.8265173175359990e-03 -7.6851845061108733e-04
+   14  4.6081612697984331e-03 -5.7771463173504831e-03 -3.9509511241893639e-03
+   15 -6.2134887575599298e-04 -5.8525914810640808e-03  6.3025497777745576e-03
    16  2.0803569505133360e-02 -1.3197664214971504e-02 -4.5435603305981419e-02
    17 -1.4238304956511698e-02  9.7135426337891535e-03  3.7140948224551232e-02
-   18 -8.0065803006974627e-04 -8.6270481571213244e-04 -1.4483040143169715e-03
-   19  1.2452390814642318e-03 -2.5061097171182860e-03  7.2998631074280762e-03
-   20  3.5930060197966501e-03  3.6938860290210949e-03  3.2322732711840547e-03
-   21 -1.4689220487945117e-03 -2.7352130624665958e-04  7.0581629574098927e-04
-   22 -7.0694199251650578e-03 -4.2577148930188916e-03  2.8079117843705611e-04
-   23  6.0446963110170554e-03 -1.4000131639167685e-03  2.5819754871353917e-03
-   24  3.1926366718644695e-04 -9.9445664582025264e-04  1.4999995653372725e-04
-   25  1.3789753947330381e-04 -4.4335894948247627e-03 -8.1808139114999815e-04
-   26  2.0485904025981279e-03  2.7813358628321202e-03  4.3245727135970882e-03
-   27  4.5604125878886070e-04 -1.0305522515611520e-03  2.1188057217212626e-04
-   28 -6.2544520876729867e-03  1.4127711164508190e-03 -1.8429821875256107e-03
-   29  6.4110630762061020e-04  3.1273432725177990e-03  3.7253671155107236e-03
+   18 -8.0065803006974627e-04 -8.6270481571213190e-04 -1.4483040143169730e-03
+   19  1.2452390814642303e-03 -2.5061097171182882e-03  7.2998631074280805e-03
+   20  3.5930060197966510e-03  3.6938860290210949e-03  3.2322732711840578e-03
+   21 -1.4689220487945117e-03 -2.7352130624665936e-04  7.0581629574098840e-04
+   22 -7.0694199251650578e-03 -4.2577148930188933e-03  2.8079117843705719e-04
+   23  6.0446963110170554e-03 -1.4000131639167685e-03  2.5819754871353930e-03
+   24  3.1926366718644685e-04 -9.9445664582025221e-04  1.4999995653372695e-04
+   25  1.3789753947330365e-04 -4.4335894948247653e-03 -8.1808139114999804e-04
+   26  2.0485904025981283e-03  2.7813358628321202e-03  4.3245727135970890e-03
+   27  4.5604125878886064e-04 -1.0305522515611514e-03  2.1188057217212599e-04
+   28 -6.2544520876729867e-03  1.4127711164508173e-03 -1.8429821875256107e-03
+   29  6.4110630762061150e-04  3.1273432725177981e-03  3.7253671155107249e-03
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-gravity.yaml b/unittest/force-styles/tests/fix-timestep-gravity.yaml
new file mode 100644
index 0000000000..0fad7548ce
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-gravity.yaml
@@ -0,0 +1,77 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 18:18:25 2024
+epsilon: 2e-14
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix gravity
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute gravity 1.0 chute 24.0
+input_file: in.fourmol
+natoms: 29
+global_scalar: -186.21588194703688
+run_pos: ! |2
+    1 -2.7011524053324809e-01  2.4912159905686591e+00 -1.6772297284757851e-01
+    2  3.1038065295954353e-01  2.9612354631097353e+00 -8.5542808521697811e-01
+    3 -7.0364515675550809e-01  1.2305509956066307e+00 -6.2853972432728245e-01
+    4 -1.5814755764271355e+00  1.4837407818930601e+00 -1.2546355384456112e+00
+    5 -9.0685727950632855e-01  9.2652103885643056e-01  3.9877765004406607e-01
+    6  2.4865756250605056e-01  2.8313021504286667e-01 -1.2321877880510159e+00
+    7  3.4177563359756546e-01 -2.2646551100204085e-02 -2.5299935962974427e+00
+    8  1.1746955801477847e+00 -4.8863228562722372e-01 -6.3859878398896053e-01
+    9  1.3803927801722946e+00 -2.5274721030710312e-01  2.8277540402938711e-01
+   10  2.0514168793021708e+00 -1.4604063740395892e+00 -9.8400190568066226e-01
+   11  1.7881435516754824e+00 -1.9921863273005540e+00 -1.8898246996050880e+00
+   12  3.0066410611543031e+00 -4.9013350496741503e-01 -1.6239542655936290e+00
+   13  4.0518806531445115e+00 -8.9202011608041198e-01 -1.6407650078368909e+00
+   14  2.6070366917787502e+00 -4.1789253965818390e-01 -2.6641648157184719e+00
+   15  2.9698690757945712e+00  5.5422613165076606e-01 -1.2349666570200868e+00
+   16  2.6750433267807354e+00 -2.4124119054731139e+00 -2.4200201031436729e-02
+   17  2.2156981357736640e+00 -2.0897985186874832e+00  1.1955506246002150e+00
+   18  2.1369701703650730e+00  3.0158507412663567e+00 -3.5179348336329874e+00
+   19  1.5355837136010813e+00  2.6255292355230471e+00 -4.2353987779638791e+00
+   20  2.7727573005632222e+00  3.6923910449548529e+00 -3.9330842459074575e+00
+   21  4.9040128072602780e+00 -4.0752348172210793e+00 -3.6210314709290508e+00
+   22  4.3582355554422358e+00 -4.2126119427251041e+00 -4.4612844196275327e+00
+   23  5.7439382849267391e+00 -3.5821957939245763e+00 -3.8766361295905272e+00
+   24  2.0689243582926142e+00  3.1513346907679298e+00  3.1550389755253740e+00
+   25  1.3045351331996820e+00  3.2665125706102396e+00  2.5111855257988016e+00
+   26  2.5809237402745016e+00  4.0117602605510552e+00  3.2212060529110351e+00
+   27 -1.9611343130738399e+00 -4.3563411931703371e+00  2.1098293115633115e+00
+   28 -2.7473562684531423e+00 -4.0200819932397094e+00  1.5830052163438753e+00
+   29 -1.3126000191413181e+00 -3.5962518039538049e+00  2.2746342468776262e+00
+run_vel: ! |2
+    1  8.5109316362519602e-03  1.6516406178041225e-02  4.0257714026516490e-03
+    2  5.7905065636750398e-03  5.1791699425406436e-03 -2.2017480092926239e-03
+    3 -7.8894719894931995e-03 -1.2926551567076078e-02 -4.8628730461282299e-03
+    4 -3.4295470362380558e-03 -6.5722892097571746e-03 -1.8829188761635013e-03
+    5 -1.0681603783771049e-02 -9.8906780943397981e-03 -3.6055286238584373e-03
+    6 -3.9336305872108561e-02  4.6817061595703827e-02  3.6384037056681029e-02
+    7  1.2506966720148773e-03 -1.0128524534170577e-02 -5.2332706579662443e-02
+    8  8.2468284595410245e-03 -3.3507253921233483e-03  3.3792643567964936e-02
+    9  1.9047748330960573e-03  3.7365546038062030e-03  1.4282953976985591e-02
+   10  2.9541804094488457e-02 -2.9249578764884845e-02 -1.5782532313799533e-02
+   11 -4.4432389113943276e-03 -3.7481385250923384e-03 -3.1108652606538687e-03
+   12  2.6100024018558595e-03 -3.4774153956887568e-04 -3.8285319045691822e-03
+   13  3.0935312727166267e-03  5.8171061330117716e-03 -1.5591293903673509e-03
+   14  3.8649754630719264e-03 -5.7939995647665818e-03 -4.7122979565915029e-03
+   15 -1.5144371403513141e-03 -5.8554729975123223e-03  5.5293936706684987e-03
+   16  1.9021857268539524e-02 -1.3262466239526659e-02 -4.6403106382465122e-02
+   17 -1.2555912712280654e-02  9.7527665332939554e-03  3.6532080503688211e-02
+   18 -8.0065804266645272e-04 -8.6270492707191733e-04 -1.4483038883094412e-03
+   19  1.2452390676359983e-03 -2.5061097417265706e-03  7.2998631503948365e-03
+   20  3.5930060125155812e-03  3.6938860172789413e-03  3.2322732818512918e-03
+   21 -1.4689221613126495e-03 -2.7352114343278191e-04  7.0581636636453274e-04
+   22 -7.0694199291104270e-03 -4.2577148850801560e-03  2.8079118466590249e-04
+   23  6.0446963030489327e-03 -1.4000131557522955e-03  2.5819754912914830e-03
+   24  3.1926378195318940e-04 -9.9445656410519171e-04  1.5000005630965910e-04
+   25  1.3789764900432326e-04 -4.4335894352437377e-03 -8.1808125296921569e-04
+   26  2.0485904111190159e-03  2.7813358701245998e-03  4.3245727192292643e-03
+   27  4.5604112517415882e-04 -1.0305523728567508e-03  2.1188060606882085e-04
+   28 -6.2544520903728557e-03  1.4127711133453905e-03 -1.8429821874182827e-03
+   29  6.4110630400058470e-04  3.1273432599821832e-03  3.7253671183308450e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml
index bd4a0129a0..40a4fc1c6e 100644
--- a/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
-epsilon: 2e-13
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:15:54 2024
+epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
   atom full
@@ -16,9 +17,9 @@ post_commands: ! |
   fix test solute nph/sphere aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
 input_file: in.dipole
 natoms: 29
-global_scalar: 2.6530736625996387
+global_scalar: 2.6530736625996396
 global_vector: ! |-
-  24 -0.0002936071734534549 -0.0002936071734534549 -0.009802195812217975 -0.0002295892446149488 -0.0002295892446149488 -0.009426150676164043 0.00038215586827905577 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921652 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.001571221380284989 0.001571221380284989 2.6485187819688587 7.59422701888457e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678706 3.960194290753771e-05 3.973352558103608e-05
+  24 -0.0002936071734534543 -0.0002936071734534543 -0.009802195812217977 -0.00022958924461494824 -0.00022958924461494824 -0.009426150676164044 0.00038215586827905636 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921663 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.0015712213802849813 0.0015712213802849813 2.6485187819688596 7.594227018884582e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678734 3.960194290753771e-05 3.973352558103608e-05
 run_pos: ! |2
     1 -2.7827104751341025e-01  2.4732379209353574e+00 -1.7098367287678773e-01
     2  3.0951603206194456e-01  2.9505189917751125e+00 -8.3691694167351027e-01
@@ -50,22 +51,22 @@ run_pos: ! |2
    28 -2.7398474814917915e+00 -4.0195447873597807e+00  1.5674291899980410e+00
    29 -1.3104384550303312e+00 -3.5982420074671468e+00  2.2459227533114134e+00
 run_vel: ! |2
-    1  8.0241784898899828e-04  7.1649810278735077e-04 -4.3254783495965662e-04
-    2  4.9920840652361133e-03 -4.7901355269901000e-03  8.0415105059913512e-03
-    3 -1.0246626622144124e-03  1.9728648029617439e-03 -4.1786270885854951e-04
-    4 -2.5514266874426881e-03 -3.8470310506856980e-04 -7.6419956671648758e-03
-    5 -1.0997203136770465e-02 -1.1100959801421185e-02  7.4710776737198633e-03
-    6 -9.6097534134826346e-05  1.3350328233459241e-03  5.6128607413785875e-04
-    7 -4.3022722269905067e-05 -6.9147676609541530e-04 -7.0822487621355530e-04
-    8  2.6656323611303379e-04 -6.4929896813388250e-04  6.8721556911616026e-04
-    9  4.0217754987332526e-03 -9.3762987441709713e-03 -1.8217220558355389e-02
-   10  3.9241017078855885e-04  7.9179015547129058e-04 -1.8323030547845367e-04
+    1  8.0241784898899828e-04  7.1649810278735066e-04 -4.3254783495965700e-04
+    2  4.9920840652361133e-03 -4.7901355269900983e-03  8.0415105059913530e-03
+    3 -1.0246626622144126e-03  1.9728648029617439e-03 -4.1786270885854935e-04
+    4 -2.5514266874426894e-03 -3.8470310506857024e-04 -7.6419956671648758e-03
+    5 -1.0997203136770467e-02 -1.1100959801421187e-02  7.4710776737198625e-03
+    6 -9.6097534134826292e-05  1.3350328233459241e-03  5.6128607413785875e-04
+    7 -4.3022722269905081e-05 -6.9147676609541530e-04 -7.0822487621355530e-04
+    8  2.6656323611303379e-04 -6.4929896813388250e-04  6.8721556911616037e-04
+    9  4.0217754987332535e-03 -9.3762987441709713e-03 -1.8217220558355389e-02
+   10  3.9241017078855896e-04  7.9179015547129069e-04 -1.8323030547845370e-04
    11 -4.1986571777318281e-03 -7.2528133986728104e-03 -6.9700940876634846e-03
-   12  1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193149e-03
-   13 -1.1763167453607117e-03  2.1016758888847335e-03 -7.0140970399881471e-04
-   14  3.4959302252370907e-03 -8.0425729559116862e-03  2.4731781160335130e-03
-   15 -4.0163275838685742e-03  2.2205560641153996e-04  1.6595018075308821e-02
-   16 -2.0953855224036243e-04 -3.5810043463447016e-04  1.8771712621666709e-03
+   12  1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193151e-03
+   13 -1.1763167453607115e-03  2.1016758888847335e-03 -7.0140970399881373e-04
+   14  3.4959302252370907e-03 -8.0425729559116862e-03  2.4731781160335134e-03
+   15 -4.0163275838685760e-03  2.2205560641153996e-04  1.6595018075308821e-02
+   16 -2.0953855224036243e-04 -3.5810043463447005e-04  1.8771712621666709e-03
    17  6.8683193653879806e-04  3.2771494523541197e-04  6.5315694215737502e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -79,4 +80,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1277161704021292e+00  1.9449452655391706e+01  3.7526664376281076e+01
+    2  3.0767989688067036e+01  3.1095664573129632e+01  3.2697892011874927e+01
+    3  2.2092207761253846e+01  9.6389338768691211e+00  1.0028127498688024e+01
+    4 -2.2507178174395555e+01 -1.4197261018991352e+00 -6.4386615845757671e+00
+    5 -1.7803941502083841e+01  5.6481225018439211e+01  9.1704798140842918e+00
+    6 -5.6807841245066328e+01  1.0336633607370787e+01  1.0855422628049993e+01
+    7  1.7428760073365702e+01  2.1735188288933355e+01  1.4079824771977533e+01
+    8 -4.4582355436297512e+01  3.0450757248883821e+01  7.5829367294428769e+00
+    9 -1.5094915829787968e+01 -3.3576533301413953e+01  4.8166397377135084e+01
+   10  1.0973094347830360e+01  1.0218907002108992e+00 -1.6721347822643487e+01
+   11  1.0199558212882648e+01  7.6450610248304358e+01  7.2537880757255460e+00
+   12 -4.0506844338089891e+00 -8.0783058629913533e+00  2.1055641652117071e+01
+   13 -2.5706624333996821e+01 -3.7331353985395603e+00  5.7614346871351920e+01
+   14 -2.0102378399944961e+01  2.5390298020315729e+00  4.9962644272992485e+01
+   15 -3.7648498429414794e+01  2.0383290723231617e+00  3.3833639045692223e+01
+   16  8.8927003637482454e+00  2.2317953694806178e+01  1.5164434404993270e+00
+   17 -1.3327651474225521e+01  1.1591459940419933e+01 -2.7283321708754809e+00
+   18  3.6524766681800806e+01 -4.7816118461394638e+01  4.6213750281233303e+01
+   19 -3.6246551451623761e+00 -1.3874877124324456e+00  2.1151300943644827e+01
+   20  5.7826471881067590e+01 -2.4328702316447824e+01 -7.4041280047991904e+00
+   21 -1.5962315578441567e+01 -1.4839879129664279e+01  2.0149340395387977e+01
+   22 -3.4861177509964607e+00 -3.5697227554916346e+01 -2.9750776757149413e+01
+   23 -8.2634839072258348e+00  3.3737771191416826e+01 -1.2660276418845287e+01
+   24  1.8703854501504455e+01 -1.5645088023891809e+01 -2.2733605897829513e+01
+   25  1.5612004327982518e+00 -8.2018511111335837e+00 -2.8085016931855002e+01
+   26  2.0140400378282479e+01 -7.8754459706884248e+00 -1.0601583601036417e+01
+   27 -1.0975843760114651e+01 -3.9669607217153306e+01 -5.1221146281394347e+01
+   28  3.8358449521425966e+00  2.0130999061460240e+00 -1.3672233012382646e+00
+   29  2.4433070051020643e+01  4.2903727282924805e+01 -2.2734945786369632e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
index 82bff3f533..807fcdc46f 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:03:14 2024
 epsilon: 4e-13
 skip_tests:
 prerequisites: ! |
@@ -16,9 +17,9 @@ post_commands: ! |
   fix test solute npt/sphere temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
 input_file: in.dipole
 natoms: 29
-global_scalar: 12.096663886115623
+global_scalar: 12.09666388611562
 global_vector: ! |-
-  36 0.1869766531219188 1.3884401940983202 -1.143641040188948 0.09347675524754469 2.007142286709465 0.4254066968459499 -0.0025731892196910453 0.0016183796860617433 -0.017497577807990692 -0.0020955754000787407 0.00154466844932338 -0.01488781896977487 0.0026972315134052606 -0.00023072428193059388 -0.00023289107491333692 0.005208648473644532 -0.00022780275682141358 -0.00023637594502603685 6.353697508849446 0.2759117656261482 -0.22726511374584468 0.1484623788565729 0.40028504859566105 0.017981325048433843 -0.0002999716767593198 -0.0002999716767593198 -0.0002999716767593198 0.0981752799752815 0.053341609668295986 4.95516047425249 0.0005359956534890073 -4.5849683890516504e-05 -4.6280270443798504e-05 0.020217358264846576 3.867161073461921e-05 4.1637137703144936e-05
+  36 0.18697665312191875 1.38844019409832 -1.143641040188948 0.09347675524754463 2.0071422867094646 0.4254066968459497 -0.002573189219691044 0.0016183796860617416 -0.017497577807990692 -0.0020955754000787394 0.0015446684493233788 -0.01488781896977487 0.0026972315134052606 -0.00023072428193059388 -0.00023289107491333692 0.005208648473644532 -0.00022780275682141358 -0.00023637594502603685 6.353697508849443 0.27591176562614816 -0.22726511374584468 0.14846237885657274 0.4002850485956609 0.017981325048433826 -0.0002999716767593198 -0.0002999716767593198 -0.0002999716767593198 0.09817527997528139 0.05334160966829589 4.95516047425249 0.0005359956534890073 -4.5849683890516504e-05 -4.6280270443798504e-05 0.020217358264846576 3.867161073461921e-05 4.1637137703144936e-05
 run_pos: ! |2
     1 -2.7397105633323537e-01  2.4781785743666527e+00 -1.7980596873158383e-01
     2  3.1208634768681343e-01  2.9563521874575622e+00 -8.4152963592209495e-01
@@ -50,22 +51,22 @@ run_pos: ! |2
    28 -2.7298172127749782e+00 -4.0269250728459882e+00  1.5452330932758489e+00
    29 -1.3036629303295193e+00 -3.6048159970063285e+00  2.2185254278264974e+00
 run_vel: ! |2
-    1  6.6645514337822221e-04  6.0192577730141302e-04 -3.7299030694254800e-04
-    2  4.4186462683745379e-03 -4.6840896920226343e-03  6.9463033422740798e-03
-    3 -8.2788283512656355e-04  1.6664323303816283e-03 -3.6067014934863556e-04
-    4 -2.3360131422093099e-03 -2.4652356574843341e-04 -6.7612095269435129e-03
+    1  6.6645514337822231e-04  6.0192577730141302e-04 -3.7299030694254806e-04
+    2  4.4186462683745396e-03 -4.6840896920226326e-03  6.9463033422740798e-03
+    3 -8.2788283512656355e-04  1.6664323303816279e-03 -3.6067014934863551e-04
+    4 -2.3360131422093108e-03 -2.4652356574843422e-04 -6.7612095269435129e-03
     5 -9.9515654282019347e-03 -1.0186535017680895e-02  7.0490084717633053e-03
     6 -6.3804753331014364e-05  1.1107780038266837e-03  4.6244242981496387e-04
     7 -3.0142488152500515e-05 -5.6684692709220636e-04 -5.9335396255129249e-04
     8  2.1070083677950848e-04 -5.2394803973737354e-04  6.1467530744658834e-04
-    9  3.6195183545487952e-03 -8.3369682502568449e-03 -1.6601527132808564e-02
-   10  3.2079212235368532e-04  6.8314953697639464e-04 -1.4658709900665799e-04
+    9  3.6195183545487952e-03 -8.3369682502568432e-03 -1.6601527132808564e-02
+   10  3.2079212235368521e-04  6.8314953697639464e-04 -1.4658709900665799e-04
    11 -3.7785845503840996e-03 -6.5404736905947487e-03 -6.2889329470937165e-03
-   12  9.6291409057966740e-04 -6.5439203151497081e-04 -1.4918221706275551e-03
-   13 -1.3242589815117630e-03  1.6385138464187414e-03 -5.7720431286344674e-04
+   12  9.6291409057966740e-04 -6.5439203151497092e-04 -1.4918221706275551e-03
+   13 -1.3242589815117625e-03  1.6385138464187401e-03 -5.7720431286344717e-04
    14  3.1480939042203030e-03 -7.0000358651570562e-03  2.4177974139595096e-03
-   15 -3.3454335023896131e-03  4.4058024755002799e-04  1.4883635219226489e-02
-   16 -1.7846013433072094e-04 -2.8806672944350730e-04  1.5882710120078808e-03
+   15 -3.3454335023896152e-03  4.4058024755002799e-04  1.4883635219226489e-02
+   16 -1.7846013433072089e-04 -2.8806672944350730e-04  1.5882710120078808e-03
    17  5.7176195253866985e-04  2.6935646129835835e-04  5.3688215217051862e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -79,4 +80,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.0660818391266602e+00  1.9626142015743959e+01  3.7810315455845227e+01
+    2  3.1086627430245031e+01  3.1559922086010953e+01  3.3385905729180720e+01
+    3  2.2321864729536994e+01  9.8592747252142914e+00  1.0210115187357207e+01
+    4 -2.3120749196899688e+01 -1.5899805743706104e+00 -6.5512410473677818e+00
+    5 -1.8329210639420552e+01  5.7005263786272700e+01  9.3968307252608074e+00
+    6 -5.8025493341725245e+01  1.0466802807207529e+01  1.0911933765209140e+01
+    7  1.6893959738182637e+01  2.2082773261488860e+01  1.3985144361215289e+01
+    8 -4.5187945100859821e+01  3.0772942031362557e+01  7.6461850322358078e+00
+    9 -1.5180502321667255e+01 -3.4199898773076569e+01  4.8547447534871750e+01
+   10  1.1517719857511585e+01  7.9452374131701542e-01 -1.7119436064829323e+01
+   11  1.0442950702528758e+01  7.6816289767997219e+01  7.1166317558599355e+00
+   12 -3.5964317585734498e+00 -8.1220469491431153e+00  2.0923830245103037e+01
+   13 -2.5929181494647704e+01 -3.2833031788579881e+00  5.7968524934518165e+01
+   14 -2.0295740978463765e+01  2.5641485002706430e+00  5.0370803328630622e+01
+   15 -3.7219665122688724e+01  2.2710632544675340e+00  3.3747728711895171e+01
+   16  8.9845518011810181e+00  2.2562606948955214e+01  1.3731908367575469e+00
+   17 -1.3257834489616751e+01  1.1571932592993791e+01 -2.7222135722054990e+00
+   18  3.6797531368782984e+01 -4.8449756711271370e+01  4.6735301744348575e+01
+   19 -3.6539921027013356e+00 -1.4434974695842002e+00  2.1465476017408964e+01
+   20  5.8197218381159274e+01 -2.4226041453460791e+01 -7.2276449578839550e+00
+   21 -1.5833118978634616e+01 -1.5011099827401669e+01  2.0299638507345083e+01
+   22 -3.5901038361540287e+00 -3.6231138768557685e+01 -3.0226233062003047e+01
+   23 -8.4961498180872912e+00  3.4214654432737127e+01 -1.2845241682264085e+01
+   24  1.8945253142131943e+01 -1.5910276330193202e+01 -2.3294771297456020e+01
+   25  1.4926980431453991e+00 -8.2573776498377303e+00 -2.8232701560097244e+01
+   26  2.0312538690670358e+01 -7.8590237308018986e+00 -1.0821678612971260e+01
+   27 -1.1320545333645292e+01 -3.9980842064526570e+01 -5.1295313234694916e+01
+   28  3.6290258946306180e+00  1.8294018697218410e+00 -1.2938753473310651e+00
+   29  2.4092346285942053e+01  4.3370903825013755e+01 -2.2770854107671028e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
index 8632b803f0..f3ee607578 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
-epsilon: 2e-13
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:03:30 2024
+epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
   atom full
@@ -16,9 +17,9 @@ post_commands: ! |
   fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
 input_file: in.dipole
 natoms: 29
-global_scalar: 9.042301471806708
+global_scalar: 9.04230147180671
 global_vector: ! |-
-  28 0.1863641554205169 1.420148091453985 -1.1292034459301246 0.09086316406911916 1.9990627120668834 0.47615124832482786 -0.006387790127403963 -0.00558070983166458 0.0010748001531976797 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977056 -0.00023513173250148996 -0.00023642170879896256 6.332884080784521 0.28221278023295715 -0.2243960653415431 0.14027648316892322 0.39706891031681196 0.02252697627211294 -0.000934258230287154 2.0887944455121046 0.00021358500655954555 -4.6225518401838857e-05 -4.628692634326172e-05 0.0032370232941587745 4.1199960358459955e-05 4.165326165323854e-05
+  28 0.18636415542051693 1.4201480914539861 -1.1292034459301235 0.09086316406911915 1.9990627120668836 0.47615124832483197 -0.006387790127403967 -0.005580709831664581 0.0010748001531976801 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977065 -0.00023513173250148996 -0.00023642170879896256 6.332884080784522 0.28221278023295737 -0.22439606534154288 0.14027648316892316 0.3970689103168121 0.022526976272113326 -0.000934258230287154 2.0887944455121055 0.00021358500655954563 -4.6225518401838857e-05 -4.628692634326172e-05 0.003237023294158777 4.1199960358459955e-05 4.165326165323854e-05
 run_pos: ! |2
     1 -2.6730556919536941e-01  2.4568877649772691e+00 -1.7525449543283766e-01
     2  3.1651774679036304e-01  2.9312403511996870e+00 -8.4441875599840355e-01
@@ -50,21 +51,21 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  6.7245251088027887e-04  6.1138248355858786e-04 -3.7339702570044338e-04
-    2  4.4052559672891761e-03 -4.6696302057353299e-03  6.9799826311339004e-03
-    3 -8.4229974223012048e-04  1.6692222625580460e-03 -3.4811445486190135e-04
-    4 -2.3115850080186896e-03 -2.1921753106846976e-04 -6.6129202326324875e-03
+    1  6.7245251088027887e-04  6.1138248355858764e-04 -3.7339702570044338e-04
+    2  4.4052559672891761e-03 -4.6696302057353291e-03  6.9799826311339021e-03
+    3 -8.4229974223012048e-04  1.6692222625580464e-03 -3.4811445486190130e-04
+    4 -2.3115850080186900e-03 -2.1921753106847122e-04 -6.6129202326324875e-03
     5 -9.9270913083732166e-03 -1.0162835960427124e-02  6.6835450876805242e-03
     6 -6.3349132255598176e-05  1.1213920888471765e-03  4.3957112467583707e-04
     7 -3.0550264536359436e-05 -5.7212395421602175e-04 -5.7852611868756802e-04
-    8  2.1230260290084160e-04 -5.2946150247993511e-04  6.1002092957609434e-04
-    9  3.5835237205891044e-03 -8.2976423766382163e-03 -1.6569654205811610e-02
-   10  3.2215400971380464e-04  6.7777051599916360e-04 -1.4690970683667591e-04
-   11 -3.8262569070299369e-03 -6.4899437483942309e-03 -6.0625717608142051e-03
-   12  9.6903366708958486e-04 -6.5830810892723922e-04 -1.4851103246954738e-03
-   13 -1.3051803182304389e-03  1.5782109043276430e-03 -5.7359190198993059e-04
-   14  3.1570944675627741e-03 -6.9925437658747589e-03  2.5670995049832746e-03
-   15 -3.3107454411357724e-03  5.6059336622465679e-04  1.4845717250576757e-02
+    8  2.1230260290084160e-04 -5.2946150247993511e-04  6.1002092957609445e-04
+    9  3.5835237205891039e-03 -8.2976423766382163e-03 -1.6569654205811610e-02
+   10  3.2215400971380464e-04  6.7777051599916360e-04 -1.4690970683667594e-04
+   11 -3.8262569070299374e-03 -6.4899437483942292e-03 -6.0625717608142043e-03
+   12  9.6903366708958486e-04 -6.5830810892723943e-04 -1.4851103246954738e-03
+   13 -1.3051803182304387e-03  1.5782109043276438e-03 -5.7359190198992950e-04
+   14  3.1570944675627737e-03 -6.9925437658747589e-03  2.5670995049832746e-03
+   15 -3.3107454411357724e-03  5.6059336622465647e-04  1.4845717250576757e-02
    16 -1.8030723242303502e-04 -2.9205235801445917e-04  1.5828900167446096e-03
    17  5.7535428047488272e-04  2.7096053960059093e-04  5.2484092395923122e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
@@ -79,4 +80,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.0554110246137771e+00  1.9847575898948492e+01  3.8198295167231464e+01
+    2  3.0670154989358359e+01  3.0869771736844150e+01  3.2281895844842595e+01
+    3  2.2350393637174943e+01  9.7433278995078823e+00  1.0139982748947251e+01
+    4 -2.2319106887091241e+01 -9.3329601970119924e-01 -6.6119344773777815e+00
+    5 -1.7362349894562058e+01  5.6916612156073434e+01  9.0140846563597901e+00
+    6 -5.6431434532037585e+01  1.0405919833939263e+01  1.1049076828983900e+01
+    7  1.8941670488698040e+01  2.1618049896982015e+01  1.4635688267029467e+01
+    8 -4.4090277831995607e+01  3.0850568334747003e+01  7.8191692458467950e+00
+    9 -1.5149678159864287e+01 -3.2837983461253856e+01  4.8126635558511659e+01
+   10  1.0555810741910328e+01  1.1981655127247099e+00 -1.6419552949860684e+01
+   11  1.0099254195449902e+01  7.7469406011570371e+01  7.5590595843916741e+00
+   12 -4.2483251972710558e+00 -8.4024364047244013e+00  2.1918595539110594e+01
+   13 -2.5823720770072828e+01 -3.6707252549051494e+00  5.7852965687528283e+01
+   14 -2.0058794195989783e+01  2.5320265646964035e+00  5.0010226620755667e+01
+   15 -3.8842882009303608e+01  1.9933563583102023e+00  3.4778718592720743e+01
+   16  8.9312102025061222e+00  2.2407003172366704e+01  1.6084415770601557e+00
+   17 -1.3673211522865074e+01  1.1862238206322800e+01 -2.7931664289026159e+00
+   18  3.6296151138160560e+01 -4.6993939548345828e+01  4.5590903859179683e+01
+   19 -3.6155019543679154e+00 -1.2708845852169000e+00  2.0736761327538751e+01
+   20  5.7510402140498073e+01 -2.4323978212522249e+01 -7.4747103035183162e+00
+   21 -1.6112751339176178e+01 -1.4572954004084757e+01  1.9901663931354502e+01
+   22 -3.2616079590092801e+00 -3.5263943061632084e+01 -2.9282541013692690e+01
+   23 -8.1241593398597960e+00  3.3321305667998743e+01 -1.2502058995490415e+01
+   24  1.8508619511691801e+01 -1.5458307619312894e+01 -2.2396963704559550e+01
+   25  3.2331692899242959e-01 -8.7719031291782219e+00 -2.9314173141348295e+01
+   26  2.0031181144490244e+01 -7.8658943239619745e+00 -1.0492820053735894e+01
+   27 -1.0257782620802805e+01 -3.9202065451935738e+01 -5.1363492997585205e+01
+   28  3.9228263689409992e+00  2.2997995161843612e+00 -1.3970420286579051e+00
+   29  2.4630674102439567e+01  4.2565916677290893e+01 -2.2691969241133958e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
index 66f3aca713..b31284da57 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:05:01 2024
 epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
@@ -17,57 +18,57 @@ post_commands: ! |
   fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
 input_file: in.dipole
 natoms: 29
-global_scalar: 12.427074202242965
+global_scalar: 12.427074202242943
 global_vector: ! |-
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 run_pos: ! |2
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-    2  3.5408091994147828e-01  2.9517458018682987e+00 -8.4154317667398715e-01
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     5 -8.5668136613463730e-01  9.2234546360780989e-01  3.9231452398524702e-01
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    23  5.7478464814125978e+00 -3.5844338072573851e+00 -3.8248183325717333e+00
-   24  2.1237696561245585e+00  3.1501013360303496e+00  3.0904476168033845e+00
-   25  1.3550047845470763e+00  3.2744376408481468e+00  2.4555407382440482e+00
-   26  2.6362472864936795e+00  4.0116438051188350e+00  3.1473576257765501e+00
-   27 -1.9103797042670241e+00 -4.3687665159467350e+00  2.0633187830108284e+00
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    29 -1.2598435219755979e+00 -3.6113182514368400e+00  2.2184764640185506e+00
 run_vel: ! |2
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-    2  4.4310732749849834e-03 -4.6860518880721125e-03  6.9172213803384598e-03
-    3 -8.2879932936262470e-04  1.6675520063217355e-03 -3.6230664453296249e-04
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-   16 -1.8137388689900037e-04 -2.8790510242829455e-04  1.5850222165835152e-03
-   17  5.6799086787377967e-04  2.7020817344844704e-04  5.3751629851417294e-04
+    1  6.6502876613816931e-04  6.0137715630290947e-04 -3.7231857614918745e-04
+    2  4.4310732749850614e-03 -4.6860518880720969e-03  6.9172213803384112e-03
+    3 -8.2879932936262318e-04  1.6675520063217353e-03 -3.6230664453296320e-04
+    4 -2.3009589595040692e-03 -2.4940767601862936e-04 -6.7114948439266622e-03
+    5 -9.9666600062292138e-03 -1.0192454842315558e-02  7.0756875873893999e-03
+    6 -6.6466948691938101e-05  1.1100485529839256e-03  4.6221787716926562e-04
+    7 -2.6664287463237961e-05 -5.6727672702013335e-04 -5.9340251907992513e-04
+    8  2.1069461419280139e-04 -5.2276533772720743e-04  6.1543942080566339e-04
+    9  3.5880864338551583e-03 -8.3291497817817133e-03 -1.6629312246477079e-02
+   10  3.2193494737599039e-04  6.8203760452628410e-04 -1.4590168253026048e-04
+   11 -3.7645937681506291e-03 -6.5457646086292147e-03 -6.2933396080559695e-03
+   12  9.6775971858663584e-04 -6.5412431179954556e-04 -1.4911729864314916e-03
+   13 -1.3236241180578593e-03  1.6172374806127008e-03 -6.1192476666208930e-04
+   14  3.1820466835756922e-03 -7.0137200098607808e-03  2.4247294180746591e-03
+   15 -3.3775929249580221e-03  4.3714311542645894e-04  1.4901523418484794e-02
+   16 -1.8137388689900075e-04 -2.8790510242829488e-04  1.5850222165835182e-03
+   17  5.6799086787377999e-04  2.7020817344844682e-04  5.3751629851417240e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
    20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
@@ -80,4 +81,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.0124998311159761e+00  1.9682321519591596e+01  3.7883914181870679e+01
+    2  3.1304748515804327e+01  3.1735147209794683e+01  3.3506624646980455e+01
+    3  2.2197619356262216e+01  9.5964148014200212e+00  1.0018701888133929e+01
+    4 -2.2925035388947208e+01 -1.7268817514260277e+00 -6.4238401477697584e+00
+    5 -1.8317034992438174e+01  5.6865300805017029e+01  9.3866377577176667e+00
+    6 -5.8014798806018447e+01  1.0521365093107576e+01  1.1018817099660858e+01
+    7  1.7002858452108327e+01  2.2216839813185452e+01  1.4072539705651169e+01
+    8 -4.5214233698263371e+01  3.1067017406665837e+01  7.7706963464292214e+00
+    9 -1.5117631388935992e+01 -3.3350320503611997e+01  4.8169884280578515e+01
+   10  1.1517938149998736e+01  8.8191651220009604e-01 -1.7255449085517540e+01
+   11  1.0349229723879549e+01  7.6482164072936826e+01  7.1283274042611522e+00
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+   14 -2.0091140090056427e+01  2.5296096619438533e+00  5.0767210533944045e+01
+   15 -3.7356553240355069e+01  2.4129733052318327e+00  3.4028113212218109e+01
+   16  9.1018118836520419e+00  2.2866714519115654e+01  1.2827700966519586e+00
+   17 -1.3095170221983704e+01  1.1834456458118769e+01 -2.7690750508703643e+00
+   18  3.6923905678275972e+01 -4.8452896603006629e+01  4.6791656214139635e+01
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+   20  5.8139191351577928e+01 -2.4182337131991854e+01 -7.2035111370324136e+00
+   21 -1.5855429850534771e+01 -1.4961013238349713e+01  2.0251611940566924e+01
+   22 -3.7488719078728421e+00 -3.5905878830962223e+01 -3.0067184354921146e+01
+   23 -8.6228611844314340e+00  3.4186511472012427e+01 -1.2841613920093099e+01
+   24  1.8773442106149677e+01 -1.5772957526947746e+01 -2.3113007482616975e+01
+   25  1.4413043635253722e+00 -8.2060640707646897e+00 -2.8034644356237699e+01
+   26  2.0223486241785100e+01 -7.8930903329601589e+00 -1.0668274064581684e+01
+   27 -1.1365103173162456e+01 -3.9925908341195530e+01 -5.1148655887617643e+01
+   28  3.6648578698064367e+00  1.7832410201915763e+00 -1.3069662579365211e+00
+   29  2.4129203274350708e+01  4.3140161737654658e+01 -2.2707274398106854e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
index 4b815ef384..0eaa00db36 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:05:44 2024
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -47,21 +48,21 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  8.0441098013536900e-04  7.1566696890217009e-04 -4.3319530641127335e-04
-    2  4.9019924927833974e-03 -4.7801485992371362e-03  8.0763763167138545e-03
-    3 -1.0296827041707426e-03  1.9681821177098759e-03 -4.0661362502986771e-04
-    4 -2.4750904667702675e-03 -4.0142184848872351e-04 -7.4645414457473643e-03
-    5 -1.0920223377262466e-02 -1.0990650916587272e-02  7.1259821326181468e-03
+    1  8.0441098013536922e-04  7.1566696890216987e-04 -4.3319530641127346e-04
+    2  4.9019924927833974e-03 -4.7801485992371336e-03  8.0763763167138562e-03
+    3 -1.0296827041707426e-03  1.9681821177098763e-03 -4.0661362502986766e-04
+    4 -2.4750904667702675e-03 -4.0142184848872438e-04 -7.4645414457473643e-03
+    5 -1.0920223377262466e-02 -1.0990650916587274e-02  7.1259821326181451e-03
     6 -9.5250936177773566e-05  1.3338845867289183e-03  5.4216231888479466e-04
     7 -4.3622272484028061e-05 -6.9095838256533388e-04 -6.9347553685684493e-04
     8  2.6770309186413674e-04 -6.5039173203211488e-04  6.8080720281545992e-04
     9  3.9551108074098729e-03 -9.3129436730056761e-03 -1.8150317067617373e-02
-   10  3.9268045122209367e-04  7.8613414593941687e-04 -1.8443604077645880e-04
+   10  3.9268045122209367e-04  7.8613414593941687e-04 -1.8443604077645888e-04
    11 -4.1884490183000996e-03 -7.1206276521598860e-03 -6.7115880881258904e-03
-   12  1.1515461519926520e-03 -7.7600056283407145e-04 -1.7352241098650581e-03
-   13 -1.2037022170798494e-03  2.1033375439546294e-03 -6.8928778601844956e-04
-   14  3.5046339401241904e-03 -8.0020522800663824e-03  2.6034033369112244e-03
-   15 -3.9825896439104579e-03  1.5687388979248248e-04  1.6410860063121452e-02
+   12  1.1515461519926524e-03 -7.7600056283407166e-04 -1.7352241098650581e-03
+   13 -1.2037022170798490e-03  2.1033375439546290e-03 -6.8928778601844891e-04
+   14  3.5046339401241904e-03 -8.0020522800663824e-03  2.6034033369112253e-03
+   15 -3.9825896439104579e-03  1.5687388979248213e-04  1.6410860063121459e-02
    16 -2.1359275515571666e-04 -3.5441416299211248e-04  1.8682699034667436e-03
    17  6.8808524051577229e-04  3.2653076879221409e-04  6.4078607994587312e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
@@ -76,4 +77,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1369442148570865e+00  1.9344329280997965e+01  3.7344506939264207e+01
+    2  3.0372242336331482e+01  3.0516736906001874e+01  3.1837679095375965e+01
+    3  2.1817318817985253e+01  9.4576413065995695e+00  9.8636459614053820e+00
+    4 -2.1859322113371874e+01 -1.0401405983068739e+00 -6.4154018256568133e+00
+    5 -1.6984681658568327e+01  5.5916090651560040e+01  8.8272011818718816e+00
+    6 -5.5445401523514889e+01  1.0180538866331212e+01  1.0772053030432435e+01
+    7  1.8266604749251279e+01  2.1133479721233556e+01  1.4209146957622119e+01
+    8 -4.3619353226873464e+01  3.0173491608019667e+01  7.5845536355433731e+00
+    9 -1.4972711327577034e+01 -3.2426165839548453e+01  4.7557419242889260e+01
+   10  1.0333541801876125e+01  1.3064173904648970e+00 -1.6281096208357916e+01
+   11  9.9463019103210613e+00  7.5793545085830772e+01  7.3376780539143125e+00
+   12 -4.3477468764010609e+00 -8.1149312707506045e+00  2.1294974920295019e+01
+   13 -2.5499326677842884e+01 -4.0243913648910663e+00  5.7246138756449035e+01
+   14 -1.9683515377820925e+01  2.4820181675524071e+00  4.9348962151675231e+01
+   15 -3.7855165768175027e+01  2.1221904028945908e+00  3.4104393401183650e+01
+   16  8.7158940337050286e+00  2.1868069478502083e+01  1.5554899051274487e+00
+   17 -1.3272387048726866e+01  1.1831520641370773e+01 -2.7741884943671709e+00
+   18  3.6389100706671151e+01 -4.6952265624106118e+01  4.5604293213892028e+01
+   19 -3.6996258348060067e+00 -1.1557494761353593e+00  2.0757209307809553e+01
+   20  5.7445951329295376e+01 -2.4306027467396433e+01 -7.4743937873436552e+00
+   21 -1.6223863094107173e+01 -1.4593925365079004e+01  1.9953362336512413e+01
+   22 -3.2058029620351300e+00 -3.5223897380584305e+01 -2.9218653334039352e+01
+   23 -8.1678114304270526e+00  3.3245566444795379e+01 -1.2476865309174510e+01
+   24  1.8570656282853857e+01 -1.5481789966966369e+01 -2.2352134119257013e+01
+   25  1.7658057211937717e+00 -8.1674590394669622e+00 -2.8080610896993186e+01
+   26  1.9981245915490664e+01 -7.8110010956728546e+00 -1.0521226534863638e+01
+   27 -1.0527945105027145e+01 -3.9204819734927668e+01 -5.1025650554957828e+01
+   28  3.9126067084806371e+00  2.3092835764055835e+00 -1.3933264500680171e+00
+   29  2.4598237451858992e+01  4.2569045443064546e+01 -2.2681691321733148e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
index af28b5ee60..4ea520aba9 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:06:12 2024
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -47,22 +48,22 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  8.0473659311712108e-04  7.1569249347906293e-04 -4.3342870018006266e-04
-    2  4.8898479203602872e-03 -4.7827042023383653e-03  8.0841799193837622e-03
-    3 -1.0294756367549977e-03  1.9683076071813905e-03 -4.0617066185945003e-04
-    4 -2.4747982635460650e-03 -4.0369263662479350e-04 -7.4617063284330562e-03
+    1  8.0473659311712130e-04  7.1569249347906293e-04 -4.3342870018006266e-04
+    2  4.8898479203602872e-03 -4.7827042023383653e-03  8.0841799193837639e-03
+    3 -1.0294756367549977e-03  1.9683076071813905e-03 -4.0617066185944997e-04
+    4 -2.4747982635460650e-03 -4.0369263662479437e-04 -7.4617063284330570e-03
     5 -1.0926646593906205e-02 -1.0990152085046808e-02  7.1139929395277850e-03
-    6 -9.5067271206254411e-05  1.3336935657649609e-03  5.4214461928120254e-04
+    6 -9.5067271206254411e-05  1.3336935657649609e-03  5.4214461928120232e-04
     7 -4.3586025236289389e-05 -6.9109610170650215e-04 -6.9337762329437880e-04
-    8  2.6803899143798955e-04 -6.5040541267279931e-04  6.8116655292381478e-04
+    8  2.6803899143798955e-04 -6.5040541267279953e-04  6.8116655292381478e-04
     9  3.9386905614672216e-03 -9.3112400668916677e-03 -1.8163977072531323e-02
-   10  3.9247060772836721e-04  7.8592522562680449e-04 -1.8488118631442108e-04
-   11 -4.1794652638823824e-03 -7.0974426331113054e-03 -6.7076698172827591e-03
-   12  1.1514884390152259e-03 -7.7558890534917975e-04 -1.7352975395072093e-03
-   13 -1.2091918935275532e-03  2.1057712474429279e-03 -6.8173220473209044e-04
-   14  3.4935556917242974e-03 -8.0116807211232828e-03  2.6013722731623324e-03
-   15 -3.9745580146274334e-03  1.4335430630175937e-04  1.6407163363653991e-02
-   16 -2.1348158583193186e-04 -3.5449321712298289e-04  1.8683099741508020e-03
+   10  3.9247060772836754e-04  7.8592522562680460e-04 -1.8488118631442121e-04
+   11 -4.1794652638823824e-03 -7.0974426331113036e-03 -6.7076698172827591e-03
+   12  1.1514884390152259e-03 -7.7558890534918008e-04 -1.7352975395072089e-03
+   13 -1.2091918935275532e-03  2.1057712474429275e-03 -6.8173220473209011e-04
+   14  3.4935556917242965e-03 -8.0116807211232863e-03  2.6013722731623328e-03
+   15 -3.9745580146274342e-03  1.4335430630175834e-04  1.6407163363653991e-02
+   16 -2.1348158583193186e-04 -3.5449321712298267e-04  1.8683099741508020e-03
    17  6.8803503268433628e-04  3.2662083176268592e-04  6.4072364607846313e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -76,4 +77,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1403759666565509e+00  1.9281929610299720e+01  3.7235380474171713e+01
+    2  3.0340583242959461e+01  3.0494180188781673e+01  3.1832412100309746e+01
+    3  2.1834385201299796e+01  9.5214771278104884e+00  9.9078886460567261e+00
+    4 -2.1891092268373558e+01 -9.9863963616844353e-01 -6.4457164244150640e+00
+    5 -1.7064404784024017e+01  5.5982980061428862e+01  8.8639899167837601e+00
+    6 -5.5462360531960748e+01  1.0135485103209382e+01  1.0682510074463719e+01
+    7  1.8324887082603652e+01  2.0930226066638173e+01  1.4164473028447718e+01
+    8 -4.3515896635067904e+01  3.0227947771508358e+01  7.6213564711468473e+00
+    9 -1.4836923218200029e+01 -3.2373064334732746e+01  4.7191725796077492e+01
+   10  1.0246878924161699e+01  1.3897136953954980e+00 -1.6290924115760532e+01
+   11  1.0029538875094079e+01  7.5954385873580861e+01  7.3007469981317552e+00
+   12 -4.3426796855790597e+00 -8.1001966077911440e+00  2.1257757278516614e+01
+   13 -2.5500259865449323e+01 -4.0349873849006990e+00  5.7253943532785428e+01
+   14 -1.9740783538668413e+01  2.4880810057925693e+00  4.9332890100392994e+01
+   15 -3.7858651755052200e+01  2.1350171800377793e+00  3.4131916822482452e+01
+   16  8.7293637958320645e+00  2.1899924453569003e+01  1.5797402965748808e+00
+   17 -1.3199648722212999e+01  1.1876311023285911e+01 -2.7807378187367293e+00
+   18  3.6467281693815110e+01 -4.6970689063609505e+01  4.5649670999077372e+01
+   19 -3.7489510684109106e+00 -1.0981176436594002e+00  2.0800734648433416e+01
+   20  5.7455033084251959e+01 -2.4326458008696171e+01 -7.4899387014093648e+00
+   21 -1.6206139757210817e+01 -1.4585380569514930e+01  1.9939522726360000e+01
+   22 -3.2047183062536964e+00 -3.5248879836386912e+01 -2.9237401932692304e+01
+   23 -8.1664301417481564e+00  3.3251331282719484e+01 -1.2478883645206089e+01
+   24  1.8548205929810106e+01 -1.5471259314702470e+01 -2.2359754776206874e+01
+   25  1.7957735711802272e+00 -8.1588343339867144e+00 -2.8068048033883585e+01
+   26  1.9987257688262208e+01 -7.8181391565781881e+00 -1.0516987997090540e+01
+   27 -1.0524888031562181e+01 -3.9194439310101828e+01 -5.1012481861329647e+01
+   28  3.9261232456793254e+00  2.2974819477802875e+00 -1.3982370338143464e+00
+   29  2.4614874924109493e+01  4.2553358575986294e+01 -2.2682298252059319e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
index e259476ef3..d95542744f 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
-epsilon: 5e-14
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:06:24 2024
+epsilon: 1e-09
 skip_tests:
 prerequisites: ! |
   atom full
@@ -47,22 +48,22 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  8.0473659314045311e-04  7.1569249348053788e-04 -4.3342870019477209e-04
-    2  4.8898479194970776e-03 -4.7827042025493328e-03  8.0841799198950980e-03
-    3 -1.0294756367398522e-03  1.9683076071843977e-03 -4.0617066181897172e-04
-    4 -2.4747982635401457e-03 -4.0369263670034846e-04 -7.4617063284663837e-03
+    1  8.0473659314045333e-04  7.1569249348053766e-04 -4.3342870019477209e-04
+    2  4.8898479194970793e-03 -4.7827042025493302e-03  8.0841799198950980e-03
+    3 -1.0294756367398522e-03  1.9683076071843977e-03 -4.0617066181897166e-04
+    4 -2.4747982635401457e-03 -4.0369263670034889e-04 -7.4617063284663837e-03
     5 -1.0926646594371462e-02 -1.0990152084938042e-02  7.1139929386532267e-03
     6 -9.5067271190104528e-05  1.3336935657507986e-03  5.4214461927831791e-04
-    7 -4.3586025231105304e-05 -6.9109610172221191e-04 -6.9337762328493019e-04
-    8  2.6803899146373794e-04 -6.5040541267551654e-04  6.8116655294853557e-04
-    9  3.9386905601377338e-03 -9.3112400666159056e-03 -1.8163977073503805e-02
-   10  3.9247060769256306e-04  7.8592522559452823e-04 -1.8488118637534633e-04
-   11 -4.1794652628278275e-03 -7.0974426301502243e-03 -6.7076698165187305e-03
-   12  1.1514884390163200e-03 -7.7558890532261431e-04 -1.7352975395074880e-03
-   13 -1.2091918941598333e-03  2.1057712476064984e-03 -6.8173220414898580e-04
-   14  3.4935556908446269e-03 -8.0116807223612977e-03  2.6013722730781614e-03
-   15 -3.9745580139864218e-03  1.4335430539960781e-04  1.6407163363297207e-02
-   16 -2.1348158581808053e-04 -3.5449321713051474e-04  1.8683099741583740e-03
+    7 -4.3586025231105277e-05 -6.9109610172221191e-04 -6.9337762328493019e-04
+    8  2.6803899146373794e-04 -6.5040541267551654e-04  6.8116655294853568e-04
+    9  3.9386905601377330e-03 -9.3112400666159056e-03 -1.8163977073503805e-02
+   10  3.9247060769256306e-04  7.8592522559452823e-04 -1.8488118637534644e-04
+   11 -4.1794652628278292e-03 -7.0974426301502243e-03 -6.7076698165187305e-03
+   12  1.1514884390163200e-03 -7.7558890532261463e-04 -1.7352975395074880e-03
+   13 -1.2091918941598333e-03  2.1057712476064989e-03 -6.8173220414898385e-04
+   14  3.4935556908446252e-03 -8.0116807223612977e-03  2.6013722730781623e-03
+   15 -3.9745580139864227e-03  1.4335430539960781e-04  1.6407163363297211e-02
+   16 -2.1348158581808055e-04 -3.5449321713051452e-04  1.8683099741583740e-03
    17  6.8803503267879525e-04  3.2662083177018096e-04  6.4072364607216500e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -76,4 +77,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1403759661120105e+00  1.9281929604003945e+01  3.7235380462726823e+01
+    2  3.0340583238669112e+01  3.0494180185350981e+01  3.1832412100312840e+01
+    3  2.1834385196767272e+01  9.5214771390078781e+00  9.9078886525247878e+00
+    4 -2.1891092272833276e+01 -9.9863963097733377e-01 -6.4457164283292316e+00
+    5 -1.7064404788489767e+01  5.5982980071959844e+01  8.8639899209375770e+00
+    6 -5.5462360529827720e+01  1.0135485098280819e+01  1.0682510065304129e+01
+    7  1.8324887095942497e+01  2.0930226045751901e+01  1.4164473026746716e+01
+    8 -4.3515896611377386e+01  3.0227947777862767e+01  7.6213564769143138e+00
+    9 -1.4836923196883752e+01 -3.2373064323798417e+01  4.7191725742262300e+01
+   10  1.0246878914465658e+01  1.3897137074834023e+00 -1.6290924121158529e+01
+   11  1.0029538892476616e+01  7.5954385909691013e+01  7.3007469972968329e+00
+   12 -4.3426796896782767e+00 -8.1001966016605333e+00  2.1257757266240482e+01
+   13 -2.5500259866998451e+01 -4.0349873895005244e+00  5.7253943535376834e+01
+   14 -1.9740783544629842e+01  2.4880810055376386e+00  4.9332890104457455e+01
+   15 -3.7858651752636511e+01  2.1350171870992058e+00  3.4131916828008087e+01
+   16  8.7293637981640515e+00  2.1899924459230121e+01  1.5797402991246403e+00
+   17 -1.3199648711378435e+01  1.1876311033096576e+01 -2.7807378203351321e+00
+   18  3.6467281704104735e+01 -4.6970689064704345e+01  4.5649671004201224e+01
+   19 -3.7489510745725738e+00 -1.0981176366359855e+00  2.0800734654432205e+01
+   20  5.7455033085797261e+01 -2.4326458010599001e+01 -7.4899387026919069e+00
+   21 -1.6206139753654561e+01 -1.4585380566496216e+01  1.9939522722180151e+01
+   22 -3.2047183087292246e+00 -3.5248879840343484e+01 -2.9237401937218184e+01
+   23 -8.1664301406545050e+00  3.3251331285361523e+01 -1.2478883646107191e+01
+   24  1.8548205926643970e+01 -1.5471259313254437e+01 -2.2359754777438564e+01
+   25  1.7957735754273969e+00 -8.1588343326224404e+00 -2.8068048031631573e+01
+   26  1.9987257689466691e+01 -7.8181391579229382e+00 -1.0516987996373377e+01
+   27 -1.0524888030911917e+01 -3.9194439307774175e+01 -5.1012481858332137e+01
+   28  3.9261232485831696e+00  2.2974819448840798e+00 -1.3982370348710909e+00
+   29  2.4614874928044500e+01  4.2553358572515293e+01 -2.2682298252282088e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
index 994da49410..41f021897a 100644
--- a/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
@@ -1,6 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:59 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Sun Aug  4 23:11:49 2024
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -16,9 +17,9 @@ post_commands: ! |
   fix test solute nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1
 input_file: in.dipole
 natoms: 29
-global_scalar: 9.924697652139484
+global_scalar: 9.924697652139486
 global_vector: ! |-
-  4 0.437308072017019 0.3665139279582143 8.603313153695396 1.3213844984440877
+  4 0.43730807201701904 0.36651392795821436 8.603313153695398 1.3213844984440881
 run_pos: ! |2
     1 -2.7857754700604942e-01  2.4737788516853181e+00 -1.7257396330013031e-01
     2  3.0850115944710327e-01  2.9513142622511719e+00 -8.4681556480583575e-01
@@ -50,22 +51,22 @@ run_pos: ! |2
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
    29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
 run_vel: ! |2
-    1  5.2257770354932143e-04  4.7726828362807121e-04 -3.0522943208439774e-04
-    2  3.4303751874469003e-03 -4.2180945960502980e-03  5.7574961491201398e-03
-    3 -6.3573466121110811e-04  1.3140213521350942e-03 -2.7079367477976328e-04
-    4 -1.7843971684490083e-03 -1.5758975301724681e-04 -5.2242082857429824e-03
-    5 -8.2227072251703382e-03 -8.5099569970796211e-03  5.4461443188764105e-03
+    1  5.2257770354932143e-04  4.7726828362807121e-04 -3.0522943208439790e-04
+    2  3.4303751874469003e-03 -4.2180945960502972e-03  5.7574961491201398e-03
+    3 -6.3573466121110811e-04  1.3140213521350942e-03 -2.7079367477976312e-04
+    4 -1.7843971684490083e-03 -1.5758975301724708e-04 -5.2242082857429824e-03
+    5 -8.2227072251703399e-03 -8.5099569970796211e-03  5.4461443188764088e-03
     6 -3.5789209403806882e-05  8.6848093647978698e-04  3.1971012031399484e-04
     7 -2.0124049923183825e-05 -4.3697732547062816e-04 -4.3839548145203471e-04
     8  1.5805774595943574e-04 -4.0027425549530720e-04  5.0330078142215716e-04
     9  2.8822403754462040e-03 -6.8160818050074920e-03 -1.4036982183720428e-02
-   10  2.4663804309963582e-04  5.4279437979848041e-04 -1.1317926570306191e-04
-   11 -3.1643374866053924e-03 -5.2717858128617642e-03 -4.7921591091986630e-03
-   12  7.5165507333444881e-04 -5.1625440836408545e-04 -1.1731908604625759e-03
-   13 -1.4118493310107784e-03  1.1905767851418925e-03 -4.3306400341165912e-04
-   14  2.7000698448074781e-03 -5.6421006571202893e-03  2.4657183892946829e-03
-   15 -2.5296352230596542e-03  4.9931947404907107e-04  1.2186033148767308e-02
-   16 -1.5201520334258572e-04 -2.1134042562761163e-04  1.2515192941693033e-03
+   10  2.4663804309963582e-04  5.4279437979848041e-04 -1.1317926570306194e-04
+   11 -3.1643374866053928e-03 -5.2717858128617642e-03 -4.7921591091986630e-03
+   12  7.5165507333444903e-04 -5.1625440836408534e-04 -1.1731908604625759e-03
+   13 -1.4118493310107784e-03  1.1905767851418921e-03 -4.3306400341165853e-04
+   14  2.7000698448074786e-03 -5.6421006571202893e-03  2.4657183892946824e-03
+   15 -2.5296352230596559e-03  4.9931947404907074e-04  1.2186033148767310e-02
+   16 -1.5201520334258574e-04 -2.1134042562761152e-04  1.2515192941693033e-03
    17  4.4810518325242042e-04  2.0606663095337982e-04  3.9041801229218036e-04
    18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
    19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
@@ -79,4 +80,34 @@ run_vel: ! |2
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+run_torque: ! |2
+    1 -6.1647479505817486e+00  1.9357854481281628e+01  3.7382095469801669e+01
+    2  3.0399315613293311e+01  3.0488051135473462e+01  3.1728765947776601e+01
+    3  2.2007507947491852e+01  9.4109998472825360e+00  9.8661001086723026e+00
+    4 -2.1950531720941324e+01 -1.0737412605116079e+00 -6.4281696957501318e+00
+    5 -1.6930079491113258e+01  5.6073518561418972e+01  8.8118719638429521e+00
+    6 -5.5485763909032769e+01  1.0218557927200671e+01  1.0838895552811653e+01
+    7  1.8274326315933930e+01  2.1216280114332651e+01  1.4239716147511169e+01
+    8 -4.3381267441302278e+01  3.0143904332030072e+01  7.6018916372387642e+00
+    9 -1.4934802548271753e+01 -3.2261821345722943e+01  4.7416505231431628e+01
+   10  1.0289618520530993e+01  1.3758943483850052e+00 -1.6328406293854261e+01
+   11  1.0022735700488102e+01  7.5963128697318808e+01  7.3062507665818677e+00
+   12 -4.2090738469241007e+00 -8.1165678952507214e+00  2.1227230241477443e+01
+   13 -2.5544233766756054e+01 -3.9693193673378122e+00  5.7328310568812682e+01
+   14 -1.9554818948115717e+01  2.4625292894237067e+00  4.9365595084792723e+01
+   15 -3.7732026063957683e+01  2.3516660930031059e+00  3.4270024136423686e+01
+   16  8.6994109169845970e+00  2.1823823960601231e+01  1.5850366309435540e+00
+   17 -1.3251302305826963e+01  1.1835081351476667e+01 -2.7742173173135507e+00
+   18  3.6436604246446350e+01 -4.6921806536773992e+01  4.5605291742591788e+01
+   19 -3.7134483050033200e+00 -1.1451664296014052e+00  2.0787182552853508e+01
+   20  5.7452322820219557e+01 -2.4299279960037826e+01 -7.4670459237528863e+00
+   21 -1.6224953575653984e+01 -1.4594202239704996e+01  1.9953946153191371e+01
+   22 -3.2024997164679143e+00 -3.5228129036774767e+01 -2.9219994848442951e+01
+   23 -8.1719497151916940e+00  3.3245432738961291e+01 -1.2477031579495556e+01
+   24  1.8566283378926865e+01 -1.5480360463086017e+01 -2.2356249481261020e+01
+   25  1.7702057938310602e+00 -8.1663491932637875e+00 -2.8079286197541229e+01
+   26  1.9982234080733210e+01 -7.8123940419804336e+00 -1.0520190172157513e+01
+   27 -1.0531819764937168e+01 -3.9207117548030453e+01 -5.1024512970804658e+01
+   28  3.9143073850182430e+00  2.3112509566228780e+00 -1.3939273469717621e+00
+   29  2.4603599138901966e+01  4.2571715320386566e+01 -2.2684445980646203e+01
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
index c574eddf76..a5eff76773 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
@@ -1,82 +1,83 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:18:01 2022
+lammps_version: 27 Jun 2024
+tags: generated
+date_generated: Fri Aug  2 23:56:34 2024
 epsilon: 2e-14
 skip_tests:
 prerequisites: ! |
   atom full
   fix wall/lj93
 pre_commands: ! |
-  boundary p f p
+  boundary f f f
 post_commands: ! |
   fix move all nve
-  fix test solute wall/lj93 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
+  fix test solute wall/lj93 xlo EDGE 10 1 9 xhi EDGE 20 2 8 ylo EDGE 30 3 7 yhi EDGE 40 4 6 zlo EDGE 50 9 1 zhi EDGE 60 8 2
   fix_modify test virial yes
 input_file: in.fourmol
 natoms: 29
-run_stress: ! |2-
-   0.0000000000000000e+00 -5.0602303343219951e+01  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
-global_scalar: -4.108987997282236
+run_stress: ! |-
+  -2.0397146716028331e+01 -2.2856621254611628e+02  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: -40.30685365068726
 global_vector: ! |-
-  2 0 -11.164431050504302
+  6 0.29980999393772645 -3.0501185308112175 10.543906177602482 -35.13125907303744 0 0
 run_pos: ! |2
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-    2  3.1002519717316468e-01  2.9626113274873114e+00 -8.5465020014164161e-01
-    3 -7.0398162067377834e-01  1.2305605729036173e+00 -6.2777311164097793e-01
-    4 -1.5818159800097509e+00  1.4837403071563420e+00 -1.2538711657744748e+00
-    5 -9.0719738875553246e-01  9.2652132637432294e-01  3.9954221603268608e-01
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-    7  3.4143527622588610e-01 -2.2646550717066182e-02 -2.5292291415442443e+00
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 run_vel: ! |2
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+   16  1.8700222665862708e-02 -1.3473926436394508e-02 -4.5635589324539552e-02
+   17 -1.2883485803873765e-02  9.6240189248986089e-03  3.7294040194137568e-02
+   18 -8.0065796511591945e-04 -8.6270470075116407e-04 -1.4483040404113881e-03
+   19  1.2452390066448272e-03 -2.5061097760180838e-03  7.2998639311393438e-03
+   20  3.5930058446123790e-03  3.6938852063833996e-03  3.2322738498526673e-03
+   21 -1.4689219875639078e-03 -2.7352107061007723e-04  7.0581626870114592e-04
+   22 -7.0694199167938608e-03 -4.2577148689919644e-03  2.8079118009157448e-04
+   23  6.0446963229432490e-03 -1.4000131543898697e-03  2.5819754806854374e-03
+   24  3.1926367036916678e-04 -9.9445660295952466e-04  1.4999958504844645e-04
+   25  1.3789750016399599e-04 -4.4335894629157517e-03 -8.1808143179135507e-04
+   26  2.0485903999350758e-03  2.7813358672621209e-03  4.3245726820250576e-03
+   27  4.5604120926159787e-04 -1.0305523058923018e-03  2.1188058299333266e-04
+   28 -6.2544520867115292e-03  1.4127711158545754e-03 -1.8429821878482673e-03
+   29  6.4110631563933543e-04  3.1273432711488012e-03  3.7253671106878979e-03
 ...
diff --git a/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml b/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml
new file mode 100644
index 0000000000..ed9ac69350
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-wall_reflect.yaml
@@ -0,0 +1,78 @@
+---
+lammps_version: 17 Apr 2024
+tags: generated
+date_generated: Fri Jun  7 18:23:44 2024
+epsilon: 4e-14
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix nve
+  fix wall/reflect
+pre_commands: ! |
+  boundary f f f
+post_commands: ! |
+  fix move all nve
+  fix test solute wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE units box
+input_file: in.fourmol
+natoms: 29
+run_pos: ! |2
+    1 -2.7045559775384026e-01  2.4912159905679729e+00 -1.6695851791541885e-01
+    2  3.1004029573899528e-01  2.9612354631094391e+00 -8.5466363037021464e-01
+    3 -7.0398551400789466e-01  1.2305509955830618e+00 -6.2777526944456274e-01
+    4 -1.5818159336499285e+00  1.4837407818929933e+00 -1.2538710836062004e+00
+    5 -9.0719763672789266e-01  9.2652103885675297e-01  3.9954210488374786e-01
+    6  2.4831720524855988e-01  2.8313021497871271e-01 -1.2314233331711453e+00
+    7  3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
+    8  1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
+    9  1.3800524229500313e+00 -2.5274721030406683e-01  2.8353985887095157e-01
+   10  2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
+   11  1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
+   12  3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
+   13  4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
+   14  2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
+   15  2.9695287185712913e+00  5.5422613165234036e-01 -1.2342022021790127e+00
+   16  2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
+   17  2.2153577785283796e+00 -2.0897985186907717e+00  1.1963150794479436e+00
+   18  2.1369701704094664e+00  3.0158507413593139e+00 -3.5179348337135590e+00
+   19  1.5355837135395243e+00  2.6255292354730009e+00 -4.2353987771401354e+00
+   20  2.7727573003748263e+00  3.6923910441179069e+00 -3.9330842453167185e+00
+   21  4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
+   22  4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
+   23  5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
+   24  2.0689243582454213e+00  3.1513346907303501e+00  3.1550389751128463e+00
+   25  1.3045351331414130e+00  3.2665125705869009e+00  2.5111855257365274e+00
+   26  2.5809237402714267e+00  4.0117602605512728e+00  3.2212060528800821e+00
+   27 -1.9611343130357228e+00 -4.3563411931359752e+00  2.1098293115523705e+00
+   28 -2.7473562684513411e+00 -4.0200819932379330e+00  1.5830052163433954e+00
+   29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
+run_vel: ! |2
+    1  8.1705744183262832e-03  1.6516406176274298e-02  4.7902264318913203e-03
+    2  5.4501493445687828e-03  5.1791699408496447e-03 -1.4372931530376549e-03
+    3 -8.2298292722385574e-03 -1.2926551614621364e-02 -4.0984181178163699e-03
+    4 -3.7699042590093523e-03 -6.5722892098813894e-03 -1.1184640360133299e-03
+    5 -1.1021961004346582e-02 -9.8906780939336091e-03 -2.8410737829284408e-03
+    6 -3.9676663166400027e-02  4.6817061464710263e-02  3.7148491979476131e-02
+    7  9.1033953013898742e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
+    8  7.9064712058855742e-03 -3.3507254552631576e-03  3.4557098492564650e-02
+    9  1.5644176117320932e-03  3.7365546102722212e-03  1.5047408822037651e-02
+   10  2.9201446820573192e-02 -2.9249578745486147e-02 -1.5018077424322544e-02
+   11 -4.7835961513517542e-03 -3.7481385134185202e-03 -2.3464104142290089e-03
+   12  2.2696451841920694e-03 -3.4774154398129690e-04 -3.0640770327796979e-03
+   13  2.7531740451953164e-03  5.8171061612840493e-03 -7.9467454022160377e-04
+   14  3.5246182371994183e-03 -5.7939995585585503e-03 -3.9478431172751344e-03
+   15 -1.8547943640122972e-03 -5.8554729942777778e-03  6.2938485140538692e-03
+   16  1.8681499973445252e-02 -1.3262466204585332e-02 -4.5638651457003250e-02
+   17 -1.2896269981100378e-02  9.7527665265956451e-03  3.7296535360836762e-02
+   18 -8.0065795274987550e-04 -8.6270473974390605e-04 -1.4483040536385806e-03
+   19  1.2452390067376805e-03 -2.5061097800836356e-03  7.2998639311871892e-03
+   20  3.5930058460518109e-03  3.6938852051849871e-03  3.2322738480194770e-03
+   21 -1.4689219756961604e-03 -2.7352107824530231e-04  7.0581625180892046e-04
+   22 -7.0694199165145140e-03 -4.2577148692717554e-03  2.8079117911323815e-04
+   23  6.0446963236685256e-03 -1.4000131545098772e-03  2.5819754799379755e-03
+   24  3.1926368451268056e-04 -9.9445664487428712e-04  1.4999960207062358e-04
+   25  1.3789752933078488e-04 -4.4335894831520773e-03 -8.1808138106080109e-04
+   26  2.0485904023410002e-03  2.7813358660936120e-03  4.3245726853349290e-03
+   27  4.5604120293369819e-04 -1.0305523026921102e-03  2.1188058381358391e-04
+   28 -6.2544520861855151e-03  1.4127711176146864e-03 -1.8429821884794260e-03
+   29  6.4110631534402261e-04  3.1273432719593807e-03  3.7253671105656745e-03
+...
diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py
index b1432e67b9..2066514318 100644
--- a/unittest/python/python-commands.py
+++ b/unittest/python/python-commands.py
@@ -528,6 +528,16 @@ create_atoms 1 single &
         self.assertEqual(a[0], x[0]*x[0]+x[1]*x[1]+x[2]*x[2])
         self.assertEqual(a[1], x[3]*x[3]+x[4]*x[4]+x[5]*x[5])
 
+    def test_expand(self):
+        self.lmp.command("variable one    index     1 2 3 4");
+        self.lmp.command("variable two    equal     2");
+        self.lmp.command("variable three  string    three");
+
+        expanded = self.lmp.expand("xx_$(4+5)_$(PI) ${one}-${two}-${three}")
+        self.assertEqual(expanded, "xx_9_3.141592653589793116 1-2-three")
+        expanded = self.lmp.expand("'xx_$(4+5)_$(PI) ${one}-${two}-${three}'")
+        self.assertEqual(expanded, "'xx_$(4+5)_$(PI) ${one}-${two}-${three}'")
+
     def test_get_thermo(self):
         self.lmp.command("units lj")
         self.lmp.command("atom_style atomic")
diff --git a/unittest/python/python-open.py b/unittest/python/python-open.py
index f555be25dd..a1d5617986 100644
--- a/unittest/python/python-open.py
+++ b/unittest/python/python-open.py
@@ -7,8 +7,8 @@ has_mpi4py=False
 
 try:
     from mpi4py import __version__ as mpi4py_version
-    # tested to work with mpi4py versions 2 and 3
-    has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
+    # tested to work with mpi4py versions 2, 3, and 4
+    has_mpi4py = mpi4py_version.split('.')[0] in ['2','3','4']
 except:
     pass
 
diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp
index 67cfad2f0b..b78dbc0680 100644
--- a/unittest/utils/test_fmtlib.cpp
+++ b/unittest/utils/test_fmtlib.cpp
@@ -126,11 +126,11 @@ TEST(FmtLib, insert_neg_double)
 TEST(FmtLib, int_for_double)
 {
     const double val = -1.5;
-    ASSERT_THROW(fmt::format("word {:d}", val), std::exception);
+    ASSERT_THROW(auto text = fmt::format("word {:d}", val), std::exception);
 }
 
 TEST(FmtLib, double_for_int)
 {
     const int val = 15;
-    ASSERT_THROW(fmt::format("word {:g}", val), std::exception);
+    ASSERT_THROW(auto text = fmt::format("word {:g}", val), std::exception);
 }