diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index aaa0885072..28c3d6c027 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -376,6 +376,7 @@ pkg_depends(DIELECTRIC EXTRA-PAIR)
 pkg_depends(CG-DNA MOLECULE)
 pkg_depends(CG-DNA ASPHERE)
 pkg_depends(ELECTRODE KSPACE)
+pkg_depends(EXTRA-MOLECULE MOLECULE)
 
 # detect if we may enable OpenMP support by default
 set(BUILD_OMP_DEFAULT OFF)
diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index 5e93f2a272..8f7c87b684 100644
--- a/cmake/Modules/Packages/MDI.cmake
+++ b/cmake/Modules/Packages/MDI.cmake
@@ -6,13 +6,10 @@ else()
 endif()
 option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT})
 
-
-
-
 if(DOWNLOAD_MDI)
   message(STATUS "MDI download requested - we will build our own")
-  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.10.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_MD5 "1c203b7fd462d9934834f643f09f3c06" CACHE STRING "MD5 checksum for MDI tarball")
+  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.11.tar.gz" CACHE STRING "URL for MDI tarball")
+  set(MDI_MD5 "3791fe5081405c14aac07d4687f1cc58" CACHE STRING "MD5 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
   mark_as_advanced(MDI_MD5)
   enable_language(C)
diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake
index a0d654ad35..f1964f3e0f 100644
--- a/cmake/presets/clang.cmake
+++ b/cmake/presets/clang.cmake
@@ -3,6 +3,13 @@
 # prefer flang over gfortran, if available
 find_program(CLANG_FORTRAN NAMES flang gfortran f95)
 set(ENV{OMPI_FC} ${CLANG_FORTRAN})
+get_filename_component(_tmp_fc ${CLANG_FORTRAN} NAME)
+if (_tmp_fc STREQUAL "flang")
+  set(FC_STD_VERSION "-std=f2018")
+  set(BUILD_MPI OFF)
+else()
+  set(FC_STD_VERSION "-std=f2003")
+endif()
 
 set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE)
 set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE)
@@ -10,9 +17,9 @@ set(CMAKE_Fortran_COMPILER ${CLANG_FORTRAN} CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g -std=f2003" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g ${FC_STD_VERSION}" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst
index 9f3591dcde..dff457836c 100644
--- a/doc/src/Bibliography.rst
+++ b/doc/src/Bibliography.rst
@@ -1373,7 +1373,7 @@ Bibliography
    Zhu, Tajkhorshid, and Schulten, Biophys. J. 83, 154 (2002).
 
 **(Ziegler)**
-   J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.
+   J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter", Volume 1, Pergamon, 1985.
 
 **(Zimmerman2004)**
    Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004),12:S319.
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index 5e309c3ed0..f12cfb7336 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -61,6 +61,7 @@ An alphabetic list of general LAMMPS commands.
    * :doc:`kspace_modify <kspace_modify>`
    * :doc:`kspace_style <kspace_style>`
    * :doc:`label <label>`
+   * :doc:`labelmap <labelmap>`
    * :doc:`lattice <lattice>`
    * :doc:`log <log>`
    * :doc:`mass <mass>`
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index e1a5f7741d..b92d817d87 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -175,6 +175,12 @@ and parsing files or arguments.
 .. doxygenfunction:: is_double
    :project: progguide
 
+.. doxygenfunction:: is_id
+   :project: progguide
+
+.. doxygenfunction:: is_type
+   :project: progguide
+
 Potential file functions
 ^^^^^^^^^^^^^^^^^^^^^^^^
 
@@ -205,6 +211,9 @@ Argument processing
 .. doxygenfunction:: expand_args
    :project: progguide
 
+.. doxygenfunction:: expand_type
+   :project: progguide
+
 Convenience functions
 ^^^^^^^^^^^^^^^^^^^^^
 
diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 79eccf037b..b2a3c3cafb 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -5453,6 +5453,11 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    Mass command must set a type from 1-N where N is the number of atom
    types.
 
+*Invalid label2type() function syntax in variable formula*
+   The first argument must be a label map kind (atom, bond, angle,
+   dihedral, or improper) and the second argument must be a valid type
+   label that has been assigned to a numeric type.
+
 *Invalid use of library file() function*
    This function is called through the library interface.  This
    error should not occur.  Contact the developers if it does.
@@ -5585,9 +5590,18 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *LJ6 off not supported in pair_style buck/long/coul/long*
    Self-explanatory.
 
+*Label map is incomplete: all types must be assigned a unique type label*
+   For a given type-kind (atom types, bond types, etc.) to be written to
+   the data file, all associated types must be assigned a type label, and
+   each type label can be assigned to only one numeric type.
+
 *Label wasn't found in input script*
    Self-explanatory.
 
+*Labelmap command before simulation box is defined*
+   The labelmap command cannot be used before a read_data,
+   read_restart, or create_box command.
+
 *Lattice orient vectors are not orthogonal*
    The three specified lattice orientation vectors must be mutually
    orthogonal.
@@ -5863,6 +5877,12 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Must not have multiple fixes change box parameter ...*
    Self-explanatory.
 
+*Must read Angle Type Labels before Angles*
+   An Angle Type Labels section of a data file must come before the Angles section.
+
+*Must read Atom Type Labels before Atoms*
+   An Atom Type Labels section of a data file must come before the Atoms section.
+
 *Must read Atoms before Angles*
    The Atoms section of a data file must come before an Angles section.
 
@@ -5893,6 +5913,15 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    The Atoms section of a data file must come before a Velocities
    section.
 
+*Must read Bond Type Labels before Bonds*
+   A Bond Type Labels section of a data file must come before the Bonds section.
+
+*Must read Dihedral Type Labels before Dihedrals*
+   An Dihedral Type Labels section of a data file must come before the Dihedrals section.
+
+*Must read Improper Type Labels before Impropers*
+   An Improper Type Labels section of a data file must come before the Impropers section.
+
 *Must re-specify non-restarted pair style (xxx) after read_restart*
    For pair styles, that do not store their settings in a restart file,
    it must be defined with a new 'pair_style' command after read_restart.
@@ -7849,6 +7878,10 @@ keyword to allow for additional bonds to be formed
    Number of local atoms times number of columns must fit in a 32-bit
    integer for dump.
 
+*Topology type exceeds system topology type*
+   The number of bond, angle, etc types exceeds the system setting. See
+   the create_box or read_data command for how to specify these values.
+
 *Tree structure in joint connections*
    Fix poems cannot (yet) work with coupled bodies whose joints connect
    the bodies in a tree structure.
@@ -7873,6 +7906,13 @@ keyword to allow for additional bonds to be formed
 *Two groups cannot be the same in fix spring couple*
    Self-explanatory.
 
+*The %s type label %s is already in use for type %s*
+   For a given type-kind (atom types, bond types, etc.), a given type
+   label can be assigned to only one numeric type.
+
+*Type label string %s for %s type %s is invalid*
+   See the labelmap command documentation for valid type labels.
+
 *Unable to initialize accelerator for use*
    There was a problem initializing an accelerator for the gpu package
 
diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst
index b4f14bccfa..715f13f09b 100644
--- a/doc/src/Howto.rst
+++ b/doc/src/Howto.rst
@@ -34,6 +34,7 @@ Settings howto
    :maxdepth: 1
 
    Howto_2d
+   Howto_type_labels
    Howto_triclinic
    Howto_thermostat
    Howto_barostat
diff --git a/doc/src/Howto_type_labels.rst b/doc/src/Howto_type_labels.rst
new file mode 100644
index 0000000000..ec32aff95f
--- /dev/null
+++ b/doc/src/Howto_type_labels.rst
@@ -0,0 +1,126 @@
+Type labels
+===========
+
+.. versionadded:: TBD
+
+Each atom in LAMMPS has an associated numeric atom type. Similarly,
+each bond, angle, dihedral, and improper is assigned a bond type,
+angle type, and so on.  The primary use of these types is to map
+potential (force field) parameters to the interactions of the atom,
+bond, angle, dihedral, and improper.
+
+By default, type values are entered as integers from 1 to Ntypes
+wherever they appear in LAMMPS input or output files.  The total number
+Ntypes for each interaction is "locked in" when the simulation box
+is created.
+
+A recent addition to LAMMPS is the option to use strings - referred
+to as type labels - as an alternative.  Using type labels instead of
+numeric types can be advantageous in various scenarios.  For example,
+type labels can make inputs more readable and generic (i.e. usable through
+the :doc:`include command <include>` for different systems with different
+numerical values assigned to types.  This generality also applies to
+other inputs like data files read by :doc:`read_data <read_data>` or
+molecule template files read by the :doc:`molecule <molecule>`
+command.  See below for a list of other commands that can use
+type labels in different ways.
+
+LAMMPS will *internally* continue to use numeric types, which means
+that many previous restrictions still apply.  For example, the total
+number of types is locked in when creating the simulation box, and
+potential parameters for each type must be provided even if not used
+by any interactions.
+
+A collection of type labels for all type-kinds (atom types, bond types,
+etc.) is stored as a "label map" which is simply a list of numeric types
+and their associated type labels.  Within a type-kind, each type label
+must be unique.  It can be assigned to only one numeric type.  To read
+and write type labels to data files for a given type-kind, *all*
+associated numeric types need have a type label assigned.  Partial
+maps can be saved with the :doc:`labelmap write <labelmap>` command
+and read back with the :doc:`include <include>` command.
+
+Valid type labels can contain most ASCII characters, but cannot start
+with a number, a '#', or a '*'.  Also, labels must not contain whitespace
+characters.  When using the :doc:`labelmap command <labelmap>` in the
+LAMMPS input, if certain characters appear in the type label, such as
+the single (') or double (") quote or the '#' character, the label
+must be put in either double, single, or triple (""") quotes.  Triple
+quotes allow for the most generic type label strings, but they require
+to have a leading and trailing blank space.  When defining type labels
+the blanks will be ignored. Example:
+
+.. code-block:: LAMMPS
+
+   labelmap angle 1 """ C1'-C2"-C3# """
+
+This command will map the string ```C1'-C2"-C3#``` to the angle type 1.
+
+There are two ways to define label maps.  One is via the :doc:`labelmap
+<labelmap>` command.  The other is via the :doc:`read_data <read_data>`
+command.  A data file can have sections such as *Atom Type Labels*, *Bond
+Type Labels*, etc., which assign type labels to numeric types.  The
+label map can be written out to data files by the :doc:`write_data
+<write_data>` command.  This map is also written to and read from
+restart files, by the :doc:`write_restart <write_restart>` and
+:doc:`read_restart <read_restart>` commands.
+
+----------
+
+Use of type labels in LAMMPS input or output
+""""""""""""""""""""""""""""""""""""""""""""
+
+Many LAMMPS input script commands that take a numeric type as an
+argument can use the associated type label instead.  If a type label
+is not defined for a particular numeric type, only its numeric type
+can be used.
+
+This example assigns labels to the atom types, and then uses the type
+labels to redefine the pair coefficients.
+
+.. code-block:: LAMMPS
+
+   pair_coeff 1 2 1.0 1.0              # numeric types
+   labelmap atom 1 C 2 H
+   pair_coeff C H 1.0 1.0              # type labels
+
+Adding support for type labels to various commands is an ongoing
+project.  If an input script command (or a section in a file read by a
+command) allows substituting a type label for a numeric type argument,
+it will be explicitly mentioned in that command's documentation page.
+
+As a temporary measure, input script commands can take advantage of
+variables and how they can be expanded during processing of the input.
+The variables can use functions that will translate type label strings
+to their respective number as defined in the current label map.  See the
+:doc:`variable <variable>` command for details.
+
+For example, here is how the pair_coeff command could be used with
+type labels if it did not yet support them, either with an explicit
+variable command or an implicit variable used in the pair_coeff
+command.
+
+.. code-block:: LAMMPS
+
+   labelmap atom 1 C 2 H
+   variable atom1 equal label2type(atom,C)
+   variable atom2 equal label2type(atom,H)
+   pair_coeff ${atom1} ${atom2} 1.0 1.0
+
+.. code-block:: LAMMPS
+
+   labelmap atom 1 C 2 H
+   pair_coeff $(label2type(atom,C)) $(label2type(atom,H)) 80.0 1.2
+
+----------
+
+Commands that can use label types
+"""""""""""""""""""""""""""""""""
+
+Any workflow that involves reading multiple data files, molecule
+templates or a combination of the two can be streamlined by using type
+labels instead of numeric types, because types are automatically synced
+between the files.  The creation of simulation-ready reaction templates
+for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
+type labels, and results in templates that can be used without
+modification in multiple simulations or different systems.
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index f2291b231e..f89ab00039 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -276,7 +276,7 @@ the barostat as outlined in:
 
 N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
 accurately describe the structure, pressure, and compressibility of
-molecular liquids," J. Chem. Phys. 143, 243148 (2015).
+molecular liquids", J. Chem. Phys. 143, 243148 (2015).
 
 **Authors:** Nicholas J. H. Dunn and Michael R. DeLyser (The
 Pennsylvania State University)
@@ -932,6 +932,10 @@ EXTRA-MOLECULE package
 
 Additional bond, angle, dihedral, and improper styles that are less commonly used.
 
+**Install:**
+
+To use this package, also the :ref:`MOLECULE <PKG-MOLECULE>` package needs to be installed.
+
 **Supporting info:**
 
 * src/EXTRA-MOLECULE: filenames -> commands
diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst
index d2d7f8c155..f3c7973197 100644
--- a/doc/src/Run_options.rst
+++ b/doc/src/Run_options.rst
@@ -495,7 +495,7 @@ run:
    write_dump group-ID dumpstyle dumpfile arg1 arg2 ...
 
 Note that the specified restartfile and dumpfile names may contain
-wild-card characters ("\*","%") as explained on the
+wild-card characters ("\*" or "%") as explained on the
 :doc:`read_restart <read_restart>` and :doc:`write_dump <write_dump>` doc
 pages.  The use of "%" means that a parallel restart file and/or
 parallel dump file can be read and/or written.  Note that a filename
diff --git a/doc/src/Speed_intel.rst b/doc/src/Speed_intel.rst
index 6526f836b2..2b53af8698 100644
--- a/doc/src/Speed_intel.rst
+++ b/doc/src/Speed_intel.rst
@@ -536,6 +536,6 @@ supported.
 References
 """"""""""
 
-* Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS," in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.
+* Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS", in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.
 * Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. `Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. <http://dl.acm.org/citation.cfm?id=3014915>`_ 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95).
 * Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101.
diff --git a/doc/src/angle_coeff.rst b/doc/src/angle_coeff.rst
index 07048c1432..a9d7d0395b 100644
--- a/doc/src/angle_coeff.rst
+++ b/doc/src/angle_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    angle_coeff N args
 
-* N = angle type (see asterisk form below)
+* N = numeric angle type (see asterisk form below), or type label
 * args = coefficients for one or more angle types
 
 Examples
@@ -22,6 +22,9 @@ Examples
    angle_coeff * 5.0
    angle_coeff 2*10 5.0
 
+   labelmap angle 1 hydroxyl
+   angle_coeff hydroxyl 300.0 107.0
+
 Description
 """""""""""
 
@@ -30,18 +33,24 @@ The number and meaning of the coefficients depends on the angle style.
 Angle coefficients can also be set in the data file read by the
 :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple angle types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of angle types,
-then an asterisk with no numeric values means all types from 1 to N.  A
-leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
 
-Note that using an :doc:`angle_coeff <angle_coeff>` command can override a previous setting
-for the same angle type.  For example, these commands set the coeffs
-for all angle types, then overwrite the coeffs for just angle type 2:
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple angle types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` is the number of angle types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
+
+Note that using an :doc:`angle_coeff <angle_coeff>` command can
+override a previous setting for the same angle type.  For example,
+these commands set the coeffs for all angle types, then overwrite the
+coeffs for just angle type 2:
 
 .. code-block:: LAMMPS
 
@@ -49,11 +58,11 @@ for all angle types, then overwrite the coeffs for just angle type 2:
    angle_coeff 2 50.0 107.0
 
 A line in a data file that specifies angle coefficients uses the exact
-same format as the arguments of the :doc:`angle_coeff <angle_coeff>` command in an input
-script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Angle Coeffs" section of a data file, the line that
-corresponds to the first example above would be listed as
+same format as the arguments of the :doc:`angle_coeff <angle_coeff>`
+command in an input script, except that wild-card asterisks should not
+be used since coefficients for all :math:`N` types must be listed in the
+file.  For example, under the "Angle Coeffs" section of a data file, the
+line that corresponds to the first example above would be listed as
 
 .. parsed-literal::
 
@@ -61,15 +70,14 @@ corresponds to the first example above would be listed as
 
 The :doc:`angle_style class2 <angle_class2>` is an exception to this
 rule, in that an additional argument is used in the input script to
-allow specification of the cross-term coefficients.   See its
-doc page for details.
+allow specification of the cross-term coefficients.  See its doc page
+for details.
 
 ----------
 
 The list of all angle styles defined in LAMMPS is given on the
 :doc:`angle_style <angle_style>` doc page.  They are also listed in more
-compact form on the :ref:`Commands angle <angle>` doc
-page.
+compact form on the :ref:`Commands angle <angle>` doc page.
 
 On either of those pages, click on the style to display the formula it
 computes and its coefficients as specified by the associated
diff --git a/doc/src/bond_coeff.rst b/doc/src/bond_coeff.rst
index 84a949a018..f5b7f01e38 100644
--- a/doc/src/bond_coeff.rst
+++ b/doc/src/bond_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_coeff N args
 
-* N = bond type (see asterisk form below)
+* N = numeric bond type (see asterisk form below), or type label
 * args = coefficients for one or more bond types
 
 Examples
@@ -21,7 +21,10 @@ Examples
    bond_coeff 5 80.0 1.2
    bond_coeff * 30.0 1.5 1.0 1.0
    bond_coeff 1*4 30.0 1.5 1.0 1.0
-   bond_coeff 1 harmonic 200.0 1.0
+   bond_coeff 1 harmonic 200.0 1.0 (for bond_style hybrid)
+
+   labelmap bond 5 carbonyl
+   bond_coeff carbonyl 80.0 1.2
 
 Description
 """""""""""
@@ -31,14 +34,19 @@ The number and meaning of the coefficients depends on the bond style.
 Bond coefficients can also be set in the data file read by the
 :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple bond types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of bond types,
-then an asterisk with no numeric values means all types from 1 to N.  A
+:math:`N` can be specified in one of several ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple bond types.  This takes the form "\*" or "\*n"
+or "n\*" or "m\*n".  If :math:`N` is the number of bond types, then an
+asterisk with no numeric values means all types from 1 to :math:`N`.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+asterisk means all types from n to :math:`N` (inclusive).  A middle
+asterisk means all types from m to n (inclusive).
 
 Note that using a bond_coeff command can override a previous setting
 for the same bond type.  For example, these commands set the coeffs
@@ -52,8 +60,8 @@ for all bond types, then overwrite the coeffs for just bond type 2:
 A line in a data file that specifies bond coefficients uses the exact
 same format as the arguments of the bond_coeff command in an input
 script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Bond Coeffs" section of a data file, the line that
+coefficients for all :math:`N` types must be listed in the file.  For
+example, under the "Bond Coeffs" section of a data file, the line that
 corresponds to the first example above would be listed as
 
 .. parsed-literal::
diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst
index fdfb6d1d59..ee032bfd9e 100644
--- a/doc/src/commands_list.rst
+++ b/doc/src/commands_list.rst
@@ -56,6 +56,7 @@ Commands
    kspace_modify
    kspace_style
    label
+   labelmap
    lattice
    log
    mass
diff --git a/doc/src/compute_angmom_chunk.rst b/doc/src/compute_angmom_chunk.rst
index 2e98742772..ba3ec526cf 100644
--- a/doc/src/compute_angmom_chunk.rst
+++ b/doc/src/compute_angmom_chunk.rst
@@ -78,7 +78,7 @@ These values can be accessed by any command that uses global array
 values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The array values are "intensive."  The array values will be in
+The array values are "intensive".  The array values will be in
 mass-velocity-distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_born_matrix.rst b/doc/src/compute_born_matrix.rst
index 920ae46532..52bed6a357 100644
--- a/doc/src/compute_born_matrix.rst
+++ b/doc/src/compute_born_matrix.rst
@@ -182,7 +182,7 @@ by any command that uses global values from a compute as input. See
 the :doc:`Howto output <Howto_output>` doc page for an overview of
 LAMMPS output options.
 
-The array values calculated by this compute are all "extensive."
+The array values calculated by this compute are all "extensive".
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_com.rst b/doc/src/compute_com.rst
index df5373293e..6fa3fda64c 100644
--- a/doc/src/compute_com.rst
+++ b/doc/src/compute_com.rst
@@ -49,7 +49,7 @@ accessed by indices 1--3 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The vector values are "intensive."  The vector values will be in
+The vector values are "intensive".  The vector values will be in
 distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_com_chunk.rst b/doc/src/compute_com_chunk.rst
index a2df80d5d8..2556d97b09 100644
--- a/doc/src/compute_com_chunk.rst
+++ b/doc/src/compute_com_chunk.rst
@@ -77,7 +77,7 @@ values can be accessed by any command that uses global array values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The array values are "intensive."  The array values will be in
+The array values are "intensive".  The array values will be in
 distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_dipole.rst b/doc/src/compute_dipole.rst
index 7fb4b54fab..95c5e216f0 100644
--- a/doc/src/compute_dipole.rst
+++ b/doc/src/compute_dipole.rst
@@ -54,7 +54,7 @@ the computed dipole moment and a global vector of length 3 with the
 dipole vector.  See the :doc:`Howto output <Howto_output>` page for
 an overview of LAMMPS output options.
 
-The computed values are "intensive."  The array values will be in
+The computed values are "intensive".  The array values will be in
 dipole units (i.e., charge :doc:`units <units>` times distance
 :doc:`units <units>`).
 
diff --git a/doc/src/compute_dipole_chunk.rst b/doc/src/compute_dipole_chunk.rst
index 24e6442a63..504e6f20d0 100644
--- a/doc/src/compute_dipole_chunk.rst
+++ b/doc/src/compute_dipole_chunk.rst
@@ -86,7 +86,7 @@ chunk. These values can be accessed by any command that uses global
 array values from a compute as input.  See the :doc:`Howto output
 <Howto_output>` page for an overview of LAMMPS output options.
 
-The array values are "intensive."  The array values will be in
+The array values are "intensive".  The array values will be in
 dipole units (i.e., charge :doc:`units <units>` times distance
 :doc:`units <units>`).
 
diff --git a/doc/src/compute_erotate_asphere.rst b/doc/src/compute_erotate_asphere.rst
index 44415c63cc..35691d8c9a 100644
--- a/doc/src/compute_erotate_asphere.rst
+++ b/doc/src/compute_erotate_asphere.rst
@@ -48,7 +48,7 @@ used by any command that uses a global scalar value from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive."  The
+The scalar value calculated by this compute is "extensive".  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_erotate_rigid.rst b/doc/src/compute_erotate_rigid.rst
index 1e03a2316c..b1342bf15e 100644
--- a/doc/src/compute_erotate_rigid.rst
+++ b/doc/src/compute_erotate_rigid.rst
@@ -48,7 +48,7 @@ of all the rigid bodies).  This value can be used by any command that
 uses a global scalar value from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "extensive."  The
+The scalar value calculated by this compute is "extensive".  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_erotate_sphere.rst b/doc/src/compute_erotate_sphere.rst
index 28b0052b89..aae37277a4 100644
--- a/doc/src/compute_erotate_sphere.rst
+++ b/doc/src/compute_erotate_sphere.rst
@@ -44,7 +44,7 @@ used by any command that uses a global scalar value from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive."  The
+The scalar value calculated by this compute is "extensive".  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_event_displace.rst b/doc/src/compute_event_displace.rst
index f8911e1224..43881460f4 100644
--- a/doc/src/compute_event_displace.rst
+++ b/doc/src/compute_event_displace.rst
@@ -40,7 +40,7 @@ further than the threshold distance.
    If the system is undergoing significant center-of-mass motion,
    due to thermal motion, an external force, or an initial net momentum,
    then this compute will not be able to distinguish that motion from
-   local atom displacements and may generate "false positives."
+   local atom displacements and may generate "false positives".
 
 Output info
 """""""""""
@@ -50,7 +50,7 @@ used by any command that uses a global scalar value from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "intensive."  The
+The scalar value calculated by this compute is "intensive".  The
 scalar value will be a 0 or 1 as explained above.
 
 Restrictions
diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst
index e2de8d405b..481e4ead91 100644
--- a/doc/src/compute_fep.rst
+++ b/doc/src/compute_fep.rst
@@ -299,7 +299,7 @@ These output results can be used by any command that uses a global
 scalar or vector from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options. For example, the computed values can be averaged using :doc:`fix ave/time <fix_ave_time>`.
 
-The values calculated by this compute are "extensive."
+The values calculated by this compute are "extensive".
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_group_group.rst b/doc/src/compute_group_group.rst
index 87e855ae1e..b4eccf959f 100644
--- a/doc/src/compute_group_group.rst
+++ b/doc/src/compute_group_group.rst
@@ -140,7 +140,7 @@ vector values from a compute as input.  See the
 options.
 
 Both the scalar and vector values calculated by this compute are
-"extensive."  The scalar value will be in energy :doc:`units <units>`.
+"extensive".  The scalar value will be in energy :doc:`units <units>`.
 The vector values will be in force :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_gyration.rst b/doc/src/compute_gyration.rst
index 5610dd1d98..eaefc3abbb 100644
--- a/doc/src/compute_gyration.rst
+++ b/doc/src/compute_gyration.rst
@@ -69,7 +69,7 @@ vector values from a compute as input.  See the :doc:`Howto output <Howto_output
 options.
 
 The scalar and vector values calculated by this compute are
-"intensive."  The scalar and vector values will be in distance and
+"intensive".  The scalar and vector values will be in distance and
 distance\ :math:`^2` :doc:`units <units>`, respectively.
 
 Restrictions
diff --git a/doc/src/compute_gyration_shape.rst b/doc/src/compute_gyration_shape.rst
index 892677b0ba..2cbffbbdf4 100644
--- a/doc/src/compute_gyration_shape.rst
+++ b/doc/src/compute_gyration_shape.rst
@@ -78,7 +78,7 @@ vector values from a compute as input.  See the
 options.
 
 The vector values calculated by this compute are
-"intensive."  The first five vector values will be in
+"intensive".  The first five vector values will be in
 distance\ :math:`2` :doc:`units <units>` while the sixth one is dimensionless.
 
 Restrictions
diff --git a/doc/src/compute_gyration_shape_chunk.rst b/doc/src/compute_gyration_shape_chunk.rst
index 2bf8c970e9..62a25b05a3 100644
--- a/doc/src/compute_gyration_shape_chunk.rst
+++ b/doc/src/compute_gyration_shape_chunk.rst
@@ -80,7 +80,7 @@ See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
 output options.
 
 The array calculated by this compute is
-"intensive."  The first five columns will be in
+"intensive".  The first five columns will be in
 distance\ :math:`^2` :doc:`units <units>` while the sixth one is dimensionless.
 
 Restrictions
diff --git a/doc/src/compute_heat_flux.rst b/doc/src/compute_heat_flux.rst
index 4302ecddb8..b88cb76260 100644
--- a/doc/src/compute_heat_flux.rst
+++ b/doc/src/compute_heat_flux.rst
@@ -142,14 +142,14 @@ command that uses global vector values from a compute as input.
 See the :doc:`Howto output <Howto_output>` documentation for an overview of
 LAMMPS output options.
 
-The vector values calculated by this compute are "extensive," meaning
+The vector values calculated by this compute are "extensive", meaning
 they scale with the number of atoms in the simulation.  They can be
-divided by the appropriate volume to get a flux, which would then be
-an "intensive" value, meaning independent of the number of atoms in
-the simulation.  Note that if the compute is "all," then the
-appropriate volume to divide by is the simulation box volume.
-However, if a sub-group is used, it should be the volume containing
-those atoms.
+divided by the appropriate volume to get a flux, which would then be an
+"intensive" value, meaning independent of the number of atoms in the
+simulation.  Note that if the compute group is "all", then the
+appropriate volume to divide by is the simulation box volume.  However,
+if a group with a subset of atoms is used, it should be the volume
+containing those atoms.
 
 The vector values will be in energy\*velocity :doc:`units <units>`.  Once
 divided by a volume the units will be that of flux, namely
diff --git a/doc/src/compute_hma.rst b/doc/src/compute_hma.rst
index 8c0c958ae5..4fa4579651 100644
--- a/doc/src/compute_hma.rst
+++ b/doc/src/compute_hma.rst
@@ -172,7 +172,7 @@ requested as arguments to the command (the potential energy, pressure and/or hea
 capacity).  The elements of the vector can be accessed by indices 1--n by any
 command that uses global vector values as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options.
 
-The vector values calculated by this compute are "extensive."  The
+The vector values calculated by this compute are "extensive".  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_inertia_chunk.rst b/doc/src/compute_inertia_chunk.rst
index 74f59dd7a7..6569c3965d 100644
--- a/doc/src/compute_inertia_chunk.rst
+++ b/doc/src/compute_inertia_chunk.rst
@@ -84,7 +84,7 @@ by any command that uses global array values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The array values are "intensive."  The array values will be in
+The array values are "intensive".  The array values will be in
 mass\*distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_ke.rst b/doc/src/compute_ke.rst
index 4eb07b920c..8a19438640 100644
--- a/doc/src/compute_ke.rst
+++ b/doc/src/compute_ke.rst
@@ -52,7 +52,7 @@ can be used by any command that uses a global scalar value from a
 compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive."  The
+The scalar value calculated by this compute is "extensive".  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_ke_rigid.rst b/doc/src/compute_ke_rigid.rst
index b3e446daf6..e77cabfeb6 100644
--- a/doc/src/compute_ke_rigid.rst
+++ b/doc/src/compute_ke_rigid.rst
@@ -48,7 +48,7 @@ global scalar value from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "extensive."  The
+The scalar value calculated by this compute is "extensive".  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_momentum.rst b/doc/src/compute_momentum.rst
index 59215c889b..d16d220673 100644
--- a/doc/src/compute_momentum.rst
+++ b/doc/src/compute_momentum.rst
@@ -37,7 +37,7 @@ length 3. This value can be used by any command that uses a global
 vector value from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The vector value calculated by this compute is "extensive." The vector
+The vector value calculated by this compute is "extensive". The vector
 value will be in mass\*velocity :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_msd.rst b/doc/src/compute_msd.rst
index 77694ca8fc..bc16a3de6f 100644
--- a/doc/src/compute_msd.rst
+++ b/doc/src/compute_msd.rst
@@ -105,7 +105,7 @@ accessed by indices 1--4 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The vector values are "intensive."  The vector values will be in
+The vector values are "intensive".  The vector values will be in
 distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_msd_chunk.rst b/doc/src/compute_msd_chunk.rst
index 6be5196782..584453d76b 100644
--- a/doc/src/compute_msd_chunk.rst
+++ b/doc/src/compute_msd_chunk.rst
@@ -121,7 +121,7 @@ These values can be accessed by any command that uses global array values from
 a compute as input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The array values are "intensive."  The array values will be in
+The array values are "intensive".  The array values will be in
 distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_msd_nongauss.rst b/doc/src/compute_msd_nongauss.rst
index 16c4e0b06c..512437a932 100644
--- a/doc/src/compute_msd_nongauss.rst
+++ b/doc/src/compute_msd_nongauss.rst
@@ -67,7 +67,7 @@ accessed by indices 1--3 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The vector values are "intensive."  The first vector value will be in
+The vector values are "intensive".  The first vector value will be in
 distance\ :math:`^2` :doc:`units <units>`, the second is in
 distance\ :math:`^4` units, and the third is dimensionless.
 
diff --git a/doc/src/compute_omega_chunk.rst b/doc/src/compute_omega_chunk.rst
index 8c32d6491e..7eaddff602 100644
--- a/doc/src/compute_omega_chunk.rst
+++ b/doc/src/compute_omega_chunk.rst
@@ -84,7 +84,7 @@ These values can be accessed by any command that uses global array
 values from a compute as input.  See the :doc:`Howto output <Howto_output>`
 page for an overview of LAMMPS output options.
 
-The array values are "intensive."  The array values will be in
+The array values are "intensive".  The array values will be in
 velocity/distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_pe.rst b/doc/src/compute_pe.rst
index 825fe4cba4..a96bdd249e 100644
--- a/doc/src/compute_pe.rst
+++ b/doc/src/compute_pe.rst
@@ -27,7 +27,7 @@ Description
 """""""""""
 
 Define a computation that calculates the potential energy of the
-entire system of atoms.  The specified group must be "all."  See the
+entire system of atoms.  The specified group must be "all".  See the
 :doc:`compute pe/atom <compute_pe_atom>` command if you want per-atom
 energies.  These per-atom values could be summed for a group of atoms
 via the :doc:`compute reduce <compute_reduce>` command.
@@ -73,7 +73,7 @@ value can be used by any command that uses a global scalar value from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive."  The
+The scalar value calculated by this compute is "extensive".  The
 scalar value will be in energy :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_plasticity_atom.rst b/doc/src/compute_plasticity_atom.rst
index ad0c22dbf5..45d77d228d 100644
--- a/doc/src/compute_plasticity_atom.rst
+++ b/doc/src/compute_plasticity_atom.rst
@@ -73,5 +73,5 @@ none
 .. _Mitchell:
 
 **(Mitchell)** Mitchell, "A non-local, ordinary-state-based
-viscoelasticity model for peridynamics," Sandia National Lab Report,
+viscoelasticity model for peridynamics", Sandia National Lab Report,
 8064:1-28 (2011).
diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst
index c1a9e3d2ec..bf344be270 100644
--- a/doc/src/compute_pressure.rst
+++ b/doc/src/compute_pressure.rst
@@ -29,7 +29,7 @@ Description
 """""""""""
 
 Define a computation that calculates the pressure of the entire system
-of atoms.  The specified group must be "all."  See the
+of atoms.  The specified group must be "all".  See the
 :doc:`compute stress/atom <compute_stress_atom>` command if you want per-atom
 pressure (stress).  These per-atom values could be summed for a group
 of atoms via the :doc:`compute reduce <compute_reduce>` command.
@@ -115,7 +115,7 @@ LAMMPS starts up, as if this command were in the input script:
    compute thermo_press all pressure thermo_temp
 
 where thermo_temp is the ID of a similarly defined compute of style
-"temp."  See the :doc:`thermo_style <thermo_style>` command for more details.
+"temp".  See the :doc:`thermo_style <thermo_style>` command for more details.
 
 ----------
 
@@ -137,7 +137,7 @@ The ordering of values in the symmetric pressure tensor is as follows:
 :math:`p_{xz},` :math:`p_{yz}.`
 
 The scalar and vector values calculated by this compute are
-"intensive."  The scalar and vector values will be in pressure
+"intensive".  The scalar and vector values will be in pressure
 :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_property_chunk.rst b/doc/src/compute_property_chunk.rst
index 6475a4b962..7c06b8d51e 100644
--- a/doc/src/compute_property_chunk.rst
+++ b/doc/src/compute_property_chunk.rst
@@ -110,7 +110,7 @@ accessed by any command that uses global values from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The vector or array values are "intensive."  The values will be
+The vector or array values are "intensive".  The values will be
 unitless or in the units discussed above.
 
 Restrictions
diff --git a/doc/src/compute_property_local.rst b/doc/src/compute_property_local.rst
index 2f74f45bf4..f1234ade09 100644
--- a/doc/src/compute_property_local.rst
+++ b/doc/src/compute_property_local.rst
@@ -164,7 +164,7 @@ the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
 :doc:`read_data <read_data>` command.
 
-The attributes that start with "a," "d," and "i" refer to similar values
+The attributes that start with "a", "d", and "i" refer to similar values
 for :doc:`angles <angle_style>`, :doc:`dihedrals <dihedral_style>`, and
 :doc:`impropers <improper_style>`.
 
diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst
index 2ccc03cf8f..e40775c6e0 100644
--- a/doc/src/compute_rdf.rst
+++ b/doc/src/compute_rdf.rst
@@ -166,7 +166,7 @@ by any command that uses a global values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The array values calculated by this compute are all "intensive."
+The array values calculated by this compute are all "intensive".
 
 The first column of array values will be in distance
 :doc:`units <units>`.  The :math:`g(r)` columns of array values are normalized
diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst
index b85b2b7dbb..89554ebece 100644
--- a/doc/src/compute_reduce.rst
+++ b/doc/src/compute_reduce.rst
@@ -128,7 +128,7 @@ inputs to this fix by using the
 :doc:`compute property/atom <compute_property_atom>` command and then specifying
 an input value from that compute.
 
-If a value begins with "c\_," a compute ID must follow which has been
+If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  Computes can generate
 per-atom or local quantities.  See the individual
 :doc:`compute <compute>` page for details.  If no bracketed integer
@@ -139,7 +139,7 @@ compute styles and :doc:`add them to LAMMPS <Modify>`.  See the
 discussion above for how :math:`I` can be specified with a wildcard asterisk
 to effectively specify multiple values.
 
-If a value begins with "f\_," a fix ID must follow which has been
+If a value begins with "f\_", a fix ID must follow which has been
 previously defined in the input script.  Fixes can generate per-atom
 or local quantities.  See the individual :doc:`fix <fix>` page for
 details.  Note that some fixes only produce their values on certain
@@ -152,7 +152,7 @@ is used.  Users can also write code for their own fix style and
 :math:`I` can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
-If a value begins with "v\_," a variable name must follow which has
+If a value begins with "v\_", a variable name must follow which has
 been previously defined in the input script.  It must be an
 :doc:`atom-style variable <variable>`.  Atom-style variables can
 reference thermodynamic keywords and various per-atom attributes, or
@@ -197,7 +197,7 @@ global vector of values, the length of which is equal to the number of
 inputs specified.
 
 As discussed below, for the *sum*, *sumabs*, and *sumsq* modes, the value(s)
-produced by this compute are all "extensive," meaning their value
+produced by this compute are all "extensive", meaning their value
 scales linearly with the number of atoms involved.  If normalized
 values are desired, this compute can be accessed by the
 :doc:`thermo_style custom <thermo_style>` command with
@@ -218,9 +218,9 @@ compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
 All the scalar or vector values calculated by this compute are
-"intensive," except when the *sum*, *sumabs*, or *sumsq* modes are used on
+"intensive", except when the *sum*, *sumabs*, or *sumsq* modes are used on
 per-atom or local vectors, in which case the calculated values are
-"extensive."
+"extensive".
 
 The scalar or vector values will be in whatever :doc:`units <units>` the
 quantities being reduced are in.
diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst
index c988af276f..43fee39cf2 100644
--- a/doc/src/compute_reduce_chunk.rst
+++ b/doc/src/compute_reduce_chunk.rst
@@ -102,7 +102,7 @@ The commands below can be added to the examples/in.micelle script.
 
 Imagine a collection of polymer chains or small molecules with
 hydrophobic end groups.  All the hydrophobic (HP) atoms are assigned
-to a group called "phobic."
+to a group called "phobic".
 
 These commands will assign a unique cluster ID to all HP atoms within
 a specified distance of each other.  A cluster will contain all HP
diff --git a/doc/src/compute_stress_profile.rst b/doc/src/compute_stress_profile.rst
index 9761c68b1e..cb4628bd5d 100644
--- a/doc/src/compute_stress_profile.rst
+++ b/doc/src/compute_stress_profile.rst
@@ -114,7 +114,7 @@ This array can be output with :doc:`fix ave/time <fix_ave_time>`,
   compute p all stress/cartesian x 0.1
   fix 2 all ave/time 100 1 100 c_p[*] file dump_p.out mode vector
 
-The values calculated by this compute are "intensive."  The stress
+The values calculated by this compute are "intensive".  The stress
 values will be in pressure :doc:`units <units>`. The number density
 values are in inverse volume :doc:`units <units>`.
 
diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst
index fd979d19a0..6eff1e186e 100644
--- a/doc/src/compute_tally.rst
+++ b/doc/src/compute_tally.rst
@@ -182,7 +182,7 @@ Output info
   from individual atoms in both groups).
 
 Both the scalar and vector values calculated by this compute are
-"extensive."
+"extensive".
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst
index 2e9d4ab362..1d5a62d6f6 100644
--- a/doc/src/compute_temp.rst
+++ b/doc/src/compute_temp.rst
@@ -91,7 +91,7 @@ vector values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
+The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst
index cef8d573c1..cba52a68b4 100644
--- a/doc/src/compute_temp_asphere.rst
+++ b/doc/src/compute_temp_asphere.rst
@@ -134,8 +134,8 @@ vector values from a compute as input.
 See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
 output options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst
index 42497e34cb..64f5ce9a0f 100644
--- a/doc/src/compute_temp_body.rst
+++ b/doc/src/compute_temp_body.rst
@@ -117,8 +117,8 @@ vector values from a compute as input.
 See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
 output options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.
 The vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst
index f3d1a83351..c92b4e36e9 100644
--- a/doc/src/compute_temp_chunk.rst
+++ b/doc/src/compute_temp_chunk.rst
@@ -242,8 +242,8 @@ can be accessed by any command that uses global array values from a
 compute as input.  Again, see the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."  The array values are "intensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".  The array values are "intensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.  The array values
diff --git a/doc/src/compute_temp_com.rst b/doc/src/compute_temp_com.rst
index fde6f701fd..d54fa7dfa6 100644
--- a/doc/src/compute_temp_com.rst
+++ b/doc/src/compute_temp_com.rst
@@ -87,8 +87,8 @@ vector values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.
 The vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst
index 3c9503cf4f..45de17be89 100644
--- a/doc/src/compute_temp_cs.rst
+++ b/doc/src/compute_temp_cs.rst
@@ -101,8 +101,8 @@ vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
 vector values from a compute as input.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst
index b2d6b68b17..adf76564a8 100644
--- a/doc/src/compute_temp_deform.rst
+++ b/doc/src/compute_temp_deform.rst
@@ -134,7 +134,7 @@ vector values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
+The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.
diff --git a/doc/src/compute_temp_deform_eff.rst b/doc/src/compute_temp_deform_eff.rst
index 3dd1225299..83535f4727 100644
--- a/doc/src/compute_temp_deform_eff.rst
+++ b/doc/src/compute_temp_deform_eff.rst
@@ -53,8 +53,8 @@ vector values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_drude.rst b/doc/src/compute_temp_drude.rst
index 8c50831941..8602bc3589 100644
--- a/doc/src/compute_temp_drude.rst
+++ b/doc/src/compute_temp_drude.rst
@@ -67,8 +67,8 @@ vector values from a compute as input.  See the
 options.
 
 Both the scalar value and the first two values of the vector
-calculated by this compute are "intensive."  The other four vector values
-are "extensive."
+calculated by this compute are "intensive".  The other four vector values
+are "extensive".
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_temp_eff.rst b/doc/src/compute_temp_eff.rst
index c76581fa68..3ec6300ca4 100644
--- a/doc/src/compute_temp_eff.rst
+++ b/doc/src/compute_temp_eff.rst
@@ -88,9 +88,9 @@ thermostatting.
 Output info
 """""""""""
 
-The scalar value calculated by this compute is "intensive," meaning it
+The scalar value calculated by this compute is "intensive", meaning it
 is independent of the number of atoms in the simulation.  The vector
-values are "extensive," meaning they scale with the number of atoms in
+values are "extensive", meaning they scale with the number of atoms in
 the simulation.
 
 Restrictions
diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst
index 0512311d8f..d5628e0d60 100644
--- a/doc/src/compute_temp_partial.rst
+++ b/doc/src/compute_temp_partial.rst
@@ -94,8 +94,8 @@ vector values from a compute as input.
 See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
 output options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst
index 9076a6cb14..566d8cf3fc 100644
--- a/doc/src/compute_temp_profile.rst
+++ b/doc/src/compute_temp_profile.rst
@@ -183,8 +183,8 @@ vector or array values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."  The array values are "intensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".  The array values are "intensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.  The first column
diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst
index 13799874ab..5c18243c23 100644
--- a/doc/src/compute_temp_ramp.rst
+++ b/doc/src/compute_temp_ramp.rst
@@ -106,8 +106,8 @@ vector values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_region.rst b/doc/src/compute_temp_region.rst
index c8a3075771..77954e8898 100644
--- a/doc/src/compute_temp_region.rst
+++ b/doc/src/compute_temp_region.rst
@@ -99,8 +99,8 @@ vector values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.
 The vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_region_eff.rst b/doc/src/compute_temp_region_eff.rst
index ebfc35cbe6..b8cd73f4fd 100644
--- a/doc/src/compute_temp_region_eff.rst
+++ b/doc/src/compute_temp_region_eff.rst
@@ -46,8 +46,8 @@ vector values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_rotate.rst b/doc/src/compute_temp_rotate.rst
index e760a49b00..7c445109a1 100644
--- a/doc/src/compute_temp_rotate.rst
+++ b/doc/src/compute_temp_rotate.rst
@@ -86,8 +86,8 @@ vector values from a compute as input.  See the
 :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst
index 3f41837013..5c7c73a8d2 100644
--- a/doc/src/compute_temp_sphere.rst
+++ b/doc/src/compute_temp_sphere.rst
@@ -122,8 +122,8 @@ vector values from a compute as input.
 See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
 output options.
 
-The scalar value calculated by this compute is "intensive."  The
-vector values are "extensive."
+The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
 
 The scalar value will be in temperature :doc:`units <units>`.  The
 vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_ti.rst b/doc/src/compute_ti.rst
index a32f0d1b18..f1f2e5d430 100644
--- a/doc/src/compute_ti.rst
+++ b/doc/src/compute_ti.rst
@@ -125,7 +125,7 @@ value can be used by any command that uses a global scalar value from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "extensive."
+The scalar value calculated by this compute is "extensive".
 
 The scalar value will be in energy :doc:`units <units>`.
 
diff --git a/doc/src/compute_torque_chunk.rst b/doc/src/compute_torque_chunk.rst
index 97c9c127b8..23befe8458 100644
--- a/doc/src/compute_torque_chunk.rst
+++ b/doc/src/compute_torque_chunk.rst
@@ -83,7 +83,7 @@ array values from a compute as input.
 See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-The array values are "intensive."  The array values will be in
+The array values are "intensive".  The array values will be in
 force-distance :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_vacf.rst b/doc/src/compute_vacf.rst
index c94277f43b..704e597e18 100644
--- a/doc/src/compute_vacf.rst
+++ b/doc/src/compute_vacf.rst
@@ -66,7 +66,7 @@ accessed by indices 1--4 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
-The vector values are "intensive."  The vector values will be in
+The vector values are "intensive".  The vector values will be in
 velocity\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_vcm_chunk.rst b/doc/src/compute_vcm_chunk.rst
index 5579208766..c2960075f0 100644
--- a/doc/src/compute_vcm_chunk.rst
+++ b/doc/src/compute_vcm_chunk.rst
@@ -69,7 +69,7 @@ each chunk. These values can be accessed by any command that uses global array
 values from a compute as input.  See the :doc:`Howto output <Howto_output>`
 page for an overview of LAMMPS output options.
 
-The array values are "intensive."  The array values will be in
+The array values are "intensive".  The array values will be in
 velocity :doc:`units <units>`.
 
 Restrictions
diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst
index a3adf3d78b..1bf9bc2588 100644
--- a/doc/src/compute_viscosity_cos.rst
+++ b/doc/src/compute_viscosity_cos.rst
@@ -134,9 +134,9 @@ These values can be used by any command that uses global scalar or
 vector values from a compute as input.
 See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options.
 
-The scalar value calculated by this compute is "intensive."  The
-first six elements of vector values are "extensive,"
-and the seventh element of vector values is "intensive."
+The scalar value calculated by this compute is "intensive".  The
+first six elements of vector values are "extensive",
+and the seventh element of vector values is "intensive".
 
 The scalar value will be in temperature :doc:`units <units>`.
 The first six elements of vector values will be in energy :doc:`units <units>`.
diff --git a/doc/src/compute_voronoi_atom.rst b/doc/src/compute_voronoi_atom.rst
index e1f8de0667..699d3f2aaa 100644
--- a/doc/src/compute_voronoi_atom.rst
+++ b/doc/src/compute_voronoi_atom.rst
@@ -198,7 +198,7 @@ Voronoi volume, the second is the neighbor count, as described above
 (read above for the output data in case the *occupation* keyword is
 specified).  These values can be accessed by any command that uses
 per-atom values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options. If the *peratom* keyword is set to "no," the per-atom array
+options. If the *peratom* keyword is set to "no", the per-atom array
 is still created, but it is not accessible.
 
 If the *edge_histo* keyword is used, then this compute generates a
diff --git a/doc/src/compute_xrd.rst b/doc/src/compute_xrd.rst
index 39dc78a314..10ee35496d 100644
--- a/doc/src/compute_xrd.rst
+++ b/doc/src/compute_xrd.rst
@@ -219,7 +219,7 @@ The array can be accessed by any command that uses global values from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
-All array values calculated by this compute are "intensive."
+All array values calculated by this compute are "intensive".
 
 Restrictions
 """"""""""""
diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index 489d4fa5d1..c8f94f7d5e 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -95,7 +95,7 @@ typically created via the :doc:`create_box <create_box>` command.
 Before using this command, a lattice must also be defined using the
 :doc:`lattice <lattice>` command, unless you specify the *single* style
 with units = box or the *random* style.  For the remainder of this doc
-page, a created atom or molecule is referred to as a "particle."
+page, a created atom or molecule is referred to as a "particle".
 
 If created particles are individual atoms, they are assigned the
 specified atom *type*, though this can be altered via the *basis*
@@ -352,7 +352,7 @@ As an example, these commands can be used in a 2d simulation, to
 create a sinusoidal surface.  Note that the surface is "rough" due to
 individual lattice points being "above" or "below" the mathematical
 expression for the sinusoidal curve.  If a finer lattice were used,
-the sinusoid would appear to be "smoother."  Also note the use of the
+the sinusoid would appear to be "smoother".  Also note the use of the
 "xlat" and "ylat" :doc:`thermo_style <thermo_style>` keywords, which
 converts lattice spacings to distance.
 
diff --git a/doc/src/dihedral_coeff.rst b/doc/src/dihedral_coeff.rst
index 782f9c5571..8af6b64a5f 100644
--- a/doc/src/dihedral_coeff.rst
+++ b/doc/src/dihedral_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    dihedral_coeff N args
 
-* N = dihedral type (see asterisk form below)
+* N = numeric dihedral type (see asterisk form below) or alphanumeric type label
 * args = coefficients for one or more dihedral types
 
 Examples
@@ -22,26 +22,35 @@ Examples
    dihedral_coeff * 80.0 1 3 0.5
    dihedral_coeff 2* 80.0 1 3 0.5
 
+   labelmap dihedral 1 backbone
+   dihedral_coeff backbone 80.0 1 3
+
 Description
 """""""""""
 
-Specify the dihedral force field coefficients for one or more dihedral types.
-The number and meaning of the coefficients depends on the dihedral style.
-Dihedral coefficients can also be set in the data file read by the
-:doc:`read_data <read_data>` command or in a restart file.
+Specify the dihedral force field coefficients for one or more dihedral
+types.  The number and meaning of the coefficients depends on the
+dihedral style.  Dihedral coefficients can also be set in the data file
+read by the :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple dihedral types.  This takes the
-form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is the number of dihedral
-types, then an asterisk with no numeric values means all types from 1 to
-:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).  A
-trailing asterisk means all types from m to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be
+an alphanumeric type label, which is a string defined by the
+:doc:`labelmap <labelmap>` command or in a corresponding section of a
+data file read by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple dihedral types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` is the number of dihedral types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
 
 Note that using a dihedral_coeff command can override a previous setting
 for the same dihedral type.  For example, these commands set the coeffs
-for all dihedral types, then overwrite the coeffs for just dihedral type 2:
+for all dihedral types, then overwrite the coeffs for just dihedral type
+2:
 
 .. code-block:: LAMMPS
 
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index fc86fbaaed..21b82de4f0 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -224,30 +224,29 @@ page for details.
 
 The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles
 are identical in command syntax to the corresponding styles without
-"gz," however, they generate compressed files using the zlib
+"gz", however, they generate compressed files using the zlib
 library. Thus the filename suffix ".gz" is mandatory. This is an
-alternative approach to writing compressed files via a pipe, as done
-by the regular dump styles, which may be required on clusters where
-the interface to the high-speed network disallows using the fork()
-library call (which is needed for a pipe).  For the remainder of this
-page, you should thus consider the *atom* and *atom/gz* styles
-(etc.) to be inter-changeable, with the exception of the required
-filename suffix.
+alternative approach to writing compressed files via a pipe, as done by
+the regular dump styles, which may be required on clusters where the
+interface to the high-speed network disallows using the fork() library
+call (which is needed for a pipe).  For the remainder of this page, you
+should thus consider the *atom* and *atom/gz* styles (etc.) to be
+inter-changeable, with the exception of the required filename suffix.
 
-Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*,
-and *xyz/zstd* styles are identical to the gz styles, but use the Zstd
+Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*, and
+*xyz/zstd* styles are identical to the gz styles, but use the Zstd
 compression library instead and require the ".zst" suffix. See the
-:doc:`dump_modify <dump_modify>` page for details on how to control
-the compression level in both variants.
+:doc:`dump_modify <dump_modify>` page for details on how to control the
+compression level in both variants.
 
 As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and
-*xyz/mpiio* styles are identical in command syntax and in the format
-of the dump files they create, to the corresponding styles without
-"mpiio," except the single dump file they produce is written in
-parallel via the MPI-IO library.  For the remainder of this page,
-you should thus consider the *atom* and *atom/mpiio* styles (etc.) to
-be inter-changeable.  The one exception is how the filename is
-specified for the MPI-IO styles, as explained below.
+*xyz/mpiio* styles are identical in command syntax and in the format of
+the dump files they create, to the corresponding styles without "mpiio",
+except the single dump file they produce is written in parallel via the
+MPI-IO library.  For the remainder of this page, you should thus
+consider the *atom* and *atom/mpiio* styles (etc.) to be
+inter-changeable.  The one exception is how the filename is specified
+for the MPI-IO styles, as explained below.
 
 .. warning::
 
@@ -434,7 +433,7 @@ Below is an example for a YAML format dump created by the following commands.
    dump out all yaml 100 dump.yaml id type x y z vx vy vz ix iy iz
    dump_modify out time yes units yes thermo yes format 1 %5d format "% 10.6e"
 
-The tags "time," "units," and "thermo" are optional and enabled by the
+The tags "time", "units", and "thermo" are optional and enabled by the
 dump_modify command. The list under the "box" tag has three lines for
 orthogonal boxes and four lines for triclinic boxes, where the first three are
 the box boundaries and the fourth the three tilt factors (:math:`xy`,
@@ -553,15 +552,14 @@ package installed, viz.,
    make yes-mpiio    # installs the MPIIO package
    make mpi          # build LAMMPS for your platform
 
-Second, use a dump filename which contains ".mpiio."  Note that it
-does not have to end in ".mpiio," just contain those characters.
-Unlike MPI-IO restart files, which must be both written and read using
-MPI-IO, the dump files produced by these MPI-IO styles are identical
-in format to the files produced by their non-MPI-IO style
-counterparts.  This means you can write a dump file using MPI-IO and
-use the :doc:`read_dump <read_dump>` command or perform other
-post-processing, just as if the dump file was not written using
-MPI-IO.
+Second, use a dump filename which contains ".mpiio".  Note that it does
+not have to end in ".mpiio", just contain those characters.  Unlike
+MPI-IO restart files, which must be both written and read using MPI-IO,
+the dump files produced by these MPI-IO styles are identical in format
+to the files produced by their non-MPI-IO style counterparts.  This
+means you can write a dump file using MPI-IO and use the :doc:`read_dump
+<read_dump>` command or perform other post-processing, just as if the
+dump file was not written using MPI-IO.
 
 .. warning::
 
@@ -570,37 +568,40 @@ MPI-IO.
 
 Note that MPI-IO dump files are one large file which all processors
 write to.  You thus cannot use the "%" wildcard character described
-above in the filename since that specifies generation of multiple
-files.  You can use the ".bin" or ".lammpsbin" suffix described below in an
-MPI-IO dump file; again this file will be written in parallel and have the
-same binary format as if it were written without MPI-IO.
+above in the filename since that specifies generation of multiple files.
+You can use the ".bin" or ".lammpsbin" suffix described below in an
+MPI-IO dump file; again this file will be written in parallel and have
+the same binary format as if it were written without MPI-IO.
 
-If the filename ends with ".bin" or ".lammpsbin," the dump file (or files, if
-"\*" or "%" is also used) is written in binary format.  A binary dump file
-will be about the same size as a text version, but will typically
-write out much faster.  Of course, when post-processing, you will need
-to convert it back to text format (see the :ref:`binary2txt tool <binary>`) or
-write your own code to read the binary file.  The format of the binary file can
-be understood by looking at the :file:`tools/binary2txt.cpp` file.  This option
-is only available for the *atom* and *custom* styles.
+If the filename ends with ".bin" or ".lammpsbin", the dump file (or
+files, if "\*" or "%" is also used) is written in binary format.  A
+binary dump file will be about the same size as a text version, but will
+typically write out much faster.  Of course, when post-processing, you
+will need to convert it back to text format (see the :ref:`binary2txt
+tool <binary>`) or write your own code to read the binary file.  The
+format of the binary file can be understood by looking at the
+:file:`tools/binary2txt.cpp` file.  This option is only available for
+the *atom* and *custom* styles.
 
-If the filename ends with ".gz," the dump file (or files, if "\*" or "%"
-is also used) is written in gzipped format.  A gzipped dump file will be about
-:math:`3\times` smaller than the text version, but will also take longer
-to write.  This option is not available for the *dcd* and *xtc* styles.
+If the filename ends with ".gz", the dump file (or files, if "\*" or "%"
+is also used) is written in gzipped format.  A gzipped dump file will be
+about :math:`3\times` smaller than the text version, but will also take
+longer to write.  This option is not available for the *dcd* and *xtc*
+styles.
 
 ----------
 
 Note that in the discussion which follows, for styles which can
-reference values from a compute or fix or custom atom property, like
-the *custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`i` can
-be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "m\*"
-or "m\*n."  If :math:`N` is the number of columns in the array, then an
-asterisk with no numeric values means all column indices from 1 to :math:`N`.
-A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from m to :math:`N` (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+reference values from a compute or fix or custom atom property, like the
+*custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`i`
+can be specified using a wildcard asterisk with the index to effectively
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the number of columns in the array, then an
+asterisk with no numeric values means all column indices from 1 to
+:math:`N`.  A leading asterisk means all indices from 1 to n
+(inclusive).  A trailing asterisk means all indices from m to :math:`N`
+(inclusive).  A middle asterisk means all indices from m to n
+(inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
 had been listed one by one.  For example, these two dump commands are
@@ -679,37 +680,38 @@ The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*,
 
 *Id* is the atom ID.  *Mol* is the molecule ID, included in the data
 file for molecular systems.  *Proc* is the ID of the processor (0 to
-:math:`N_\text{procs}-1`) that currently owns the atom.
-*Procp1* is the proc ID+1, which can be convenient in place of a *type*
-attribute (1 to :math:`N_\text{types}`) for coloring atoms in a visualization
-program.  *Type* is the atom type (1 to :math:`N_\text{types}`).  *Element* is
-typically the chemical name of an element, which you must assign to each type
-via the :doc:`dump_modify element <dump_modify>` command.  More generally, it
-can be any string you wish to associated with an atom type.  *Mass* is the atom
-mass. The quantities *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are components
-of atom velocity and force and atomic charge.
+:math:`N_\text{procs}-1`) that currently owns the atom.  *Procp1* is the
+proc ID+1, which can be convenient in place of a *type* attribute (1 to
+:math:`N_\text{types}`) for coloring atoms in a visualization program.
+*Type* is the atom type (1 to :math:`N_\text{types}`).  *Element* is
+typically the chemical name of an element, which you must assign to each
+type via the :doc:`dump_modify element <dump_modify>` command.  More
+generally, it can be any string you wish to associated with an atom
+type.  *Mass* is the atom mass. The quantities *vx*, *vy*, *vz*, *fx*,
+*fy*, *fz*, and *q* are components of atom velocity and force and atomic
+charge.
 
 There are several options for outputting atom coordinates.  The *x*,
-*y*, and *z* attributes write atom coordinates "unscaled," in the
+*y*, and *z* attributes write atom coordinates "unscaled", in the
 appropriate distance :doc:`units <units>` (:math:`\mathrm{\mathring A}`,
-:math:`\sigma`, etc.).  Use *xs*, *ys*, and *zs* if you want the coordinates
-"scaled" to the box size so that each value is 0.0 to 1.0.  If the simulation
-box is triclinic (tilted), then all atom coords will still be between 0.0 and
-1.0.  The actual unscaled :math:`(x,y,z)` coordinate is
-:math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are the non-orthogonal
-vectors of the simulation box edges, as discussed on the
-:doc:`Howto triclinic <Howto_triclinic>` page.
+:math:`\sigma`, etc.).  Use *xs*, *ys*, and *zs* if you want the
+coordinates "scaled" to the box size so that each value is 0.0 to 1.0.
+If the simulation box is triclinic (tilted), then all atom coords will
+still be between 0.0 and 1.0.  The actual unscaled :math:`(x,y,z)`
+coordinate is :math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are
+the non-orthogonal vectors of the simulation box edges, as discussed on
+the :doc:`Howto triclinic <Howto_triclinic>` page.
 
 Use *xu*, *yu*, and *zu* if you want the coordinates "unwrapped" by the
-image flags for each atom.  Unwrapped means that if the atom has
-passed through a periodic boundary one or more times, the value is
-printed for what the coordinate would be if it had not been wrapped
-back into the periodic box.  Note that using *xu*, *yu*, and *zu* means
-that the coordinate values may be far outside the box bounds printed
-with the snapshot.  Using *xsu*, *ysu*, and *zsu* is similar to using
-*xu*, *yu*, and *zu*, except that the unwrapped coordinates are scaled by
-the box size. Atoms that have passed through a periodic boundary will
-have the corresponding coordinate increased or decreased by 1.0.
+image flags for each atom.  Unwrapped means that if the atom has passed
+through a periodic boundary one or more times, the value is printed for
+what the coordinate would be if it had not been wrapped back into the
+periodic box.  Note that using *xu*, *yu*, and *zu* means that the
+coordinate values may be far outside the box bounds printed with the
+snapshot.  Using *xsu*, *ysu*, and *zsu* is similar to using *xu*, *yu*,
+and *zu*, except that the unwrapped coordinates are scaled by the box
+size. Atoms that have passed through a periodic boundary will have the
+corresponding coordinate increased or decreased by 1.0.
 
 The image flags can be printed directly using the *ix*, *iy*, and *iz*
 attributes.  For periodic dimensions, they specify which image of the
@@ -721,8 +723,8 @@ periodic boundaries during the simulation.
 
 The *mux*, *muy*, and *muz* attributes are specific to dipolar systems
 defined with an atom style of *dipole*\ .  They give the orientation of
-the atom's point dipole moment.  The *mu* attribute gives the
-magnitude of the atom's dipole moment.
+the atom's point dipole moment.  The *mu* attribute gives the magnitude
+of the atom's dipole moment.
 
 The *radius* and *diameter* attributes are specific to spherical
 particles that have a finite size, such as those defined with an atom
@@ -736,17 +738,17 @@ The *angmomx*, *angmomy*, and *angmomz* attributes are specific to
 finite-size aspherical particles that have an angular momentum.  Only
 the *ellipsoid* atom style defines this quantity.
 
-The *tqx*, *tqy*, and *tqz* attributes are for finite-size particles that
-can sustain a rotational torque due to interactions with other
+The *tqx*, *tqy*, and *tqz* attributes are for finite-size particles
+that can sustain a rotational torque due to interactions with other
 particles.
 
 The *c_ID* and *c_ID[I]* attributes allow per-atom vectors or arrays
 calculated by a :doc:`compute <compute>` to be output.  The ID in the
 attribute should be replaced by the actual ID of the compute that has
-been defined previously in the input script.  See the
-:doc:`compute <compute>` command for details.  There are computes for
-calculating the per-atom energy, stress, centro-symmetry parameter,
-and coordination number of individual atoms.
+been defined previously in the input script.  See the :doc:`compute
+<compute>` command for details.  There are computes for calculating the
+per-atom energy, stress, centro-symmetry parameter, and coordination
+number of individual atoms.
 
 Note that computes which calculate global or local quantities, as
 opposed to per-atom quantities, cannot be output in a dump custom
@@ -754,39 +756,39 @@ command.  Instead, global quantities can be output by the
 :doc:`thermo_style custom <thermo_style>` command, and local quantities
 can be output by the dump local command.
 
-If *c_ID* is used as a attribute, then the per-atom vector calculated
-by the compute is printed.  If *c_ID[i]* is used, then :math:`i` must be in
-the range from 1 to :math:`M`, which will print the :math:`i`\ th column of the
-per-atom array with :math:`M` columns calculated by the compute.  See the
-discussion above for how :math:`i` can be specified with a wildcard asterisk to
-effectively specify multiple values.
+If *c_ID* is used as a attribute, then the per-atom vector calculated by
+the compute is printed.  If *c_ID[i]* is used, then :math:`i` must be in
+the range from 1 to :math:`M`, which will print the :math:`i`\ th column
+of the per-atom array with :math:`M` columns calculated by the compute.
+See the discussion above for how :math:`i` can be specified with a
+wildcard asterisk to effectively specify multiple values.
 
 The *f_ID* and *f_ID[I]* attributes allow vector or array per-atom
-quantities calculated by a :doc:`fix <fix>` to be output.  The ID in
-the attribute should be replaced by the actual ID of the fix that has
-been defined previously in the input script.  The :doc:`fix ave/atom
+quantities calculated by a :doc:`fix <fix>` to be output.  The ID in the
+attribute should be replaced by the actual ID of the fix that has been
+defined previously in the input script.  The :doc:`fix ave/atom
 <fix_ave_atom>` command is one that calculates per-atom quantities.
 Since it can time-average per-atom quantities produced by any
-:doc:`compute <compute>`, :doc:`fix <fix>`, or atom-style
-:doc:`variable <variable>`, this allows those time-averaged results to
-be written to a dump file.
+:doc:`compute <compute>`, :doc:`fix <fix>`, or atom-style :doc:`variable
+<variable>`, this allows those time-averaged results to be written to a
+dump file.
 
-If *f_ID* is used as a attribute, then the per-atom vector calculated
-by the fix is printed.  If *f_ID[i]* is used, then :math:`i` must be in the
-range from 1 to :math:`M`, which will print the :math:`i`\ th column of the
-per-atom array with :math:`M` columns calculated by the fix.  See the
-discussion above for how :math:`i` can be specified with a wildcard asterisk
-to effectively specify multiple values.
+If *f_ID* is used as a attribute, then the per-atom vector calculated by
+the fix is printed.  If *f_ID[i]* is used, then :math:`i` must be in the
+range from 1 to :math:`M`, which will print the :math:`i`\ th column of
+the per-atom array with :math:`M` columns calculated by the fix.  See
+the discussion above for how :math:`i` can be specified with a wildcard
+asterisk to effectively specify multiple values.
 
 The *v_name* attribute allows per-atom vectors calculated by a
 :doc:`variable <variable>` to be output.  The name in the attribute
 should be replaced by the actual name of the variable that has been
-defined previously in the input script.  Only an atom-style variable
-can be referenced, since it is the only style that generates per-atom
+defined previously in the input script.  Only an atom-style variable can
+be referenced, since it is the only style that generates per-atom
 values.  Variables of style *atom* can reference individual atom
-attributes, per-atom attributes, thermodynamic keywords, or invoke
-other computes, fixes, or variables when they are evaluated, so this
-is a very general means of creating quantities to output to a dump file.
+attributes, per-atom attributes, thermodynamic keywords, or invoke other
+computes, fixes, or variables when they are evaluated, so this is a very
+general means of creating quantities to output to a dump file.
 
 The *i_name*, *d_name*, *i2_name*, *d2_name* attributes refer to
 per-atom integer and floating-point vectors or arrays that have been
@@ -794,10 +796,11 @@ added via the :doc:`fix property/atom <fix_property_atom>` command.
 When that command is used specific names are given to each attribute
 which are the "name" portion of these keywords.  For arrays *i2_name*
 and *d2_name*, the column of the array must also be included following
-the name in brackets (e.g., d2_xyz[i], i2_mySpin[i], where :math:`i` is in the
-range from 1 to :math:`M`, where :math:`M` is the number of columns in the
-custom array). See the discussion above for how :math:`i` can be specified with
-a wildcard asterisk to effectively specify multiple values.
+the name in brackets (e.g., d2_xyz[i], i2_mySpin[i], where :math:`i` is
+in the range from 1 to :math:`M`, where :math:`M` is the number of
+columns in the custom array). See the discussion above for how :math:`i`
+can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 See the :doc:`Modify <Modify>` page for information on how to add
 new compute and fix styles to LAMMPS to calculate per-atom quantities
diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index 257f7a87a8..c395f6ef06 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -196,8 +196,8 @@ Only atoms in the specified group are rendered in the image.  The
 alter what atoms are included in the image.
 The filename suffix determines whether a JPEG, PNG, or PPM file is
 created with the *image* dump style.  If the suffix is ".jpg" or
-".jpeg," then a `JPEG format <jpeg_format_>`_ file is created, if the
-suffix is ".png," then a `PNG format <png_format_>`_ is created, else
+".jpeg", then a `JPEG format <jpeg_format_>`_ file is created, if the
+suffix is ".png", then a `PNG format <png_format_>`_ is created, else
 a `PPM (aka NETPBM) format <ppm_format_>`_ file is created.
 The JPEG and PNG files are binary; PPM has a text mode header followed
 by binary data. JPEG images have lossy compression, PNG has lossless
@@ -261,7 +261,7 @@ atoms rendered in the image.  They can be any atom attribute defined
 for the :doc:`dump custom <dump>` command, including *type* and
 *element*\ .  This includes per-atom quantities calculated by a
 :doc:`compute <compute>`, :doc:`fix <fix>`, or :doc:`variable <variable>`,
-which are prefixed by "c\_," "f\_," or "v\_," respectively.  Note that the
+which are prefixed by "c\_", "f\_", or "v\_", respectively.  Note that the
 *diameter* setting can be overridden with a numeric value applied to
 all atoms by the optional *adiam* keyword.
 
@@ -297,18 +297,18 @@ and sizes used by the `AtomEye <atomeye_>`_ visualization package.
 If other atom attributes are used for the *color* or *diameter*
 settings, they are interpreted in the following way.
 
-If "vx," for example, is used as the *color* setting, then the color
+If "vx", for example, is used as the *color* setting, then the color
 of the atom will depend on the x-component of its velocity.  The
 association of a per-atom value with a specific color is determined by
-a "color map," which can be specified via the dump_modify command, as
+a "color map", which can be specified via the dump_modify command, as
 described below.  The basic idea is that the atom-attribute will be
 within a range of values, and every value within the range is mapped
 to a specific color.  Depending on how the color map is defined, that
 mapping can take place via interpolation so that a value of -3.2 is
-halfway between "red" and "blue," or discretely so that the value of
+halfway between "red" and "blue", or discretely so that the value of
 -3.2 is "orange".
 
-If "vx," for example, is used as the *diameter* setting, then the atom
+If "vx", for example, is used as the *diameter* setting, then the atom
 will be rendered using the x-component of its velocity as the
 diameter.  If the per-atom value <= 0.0, them the atom will not be
 drawn.  Note that finite-size spherical particles, as defined by
@@ -792,14 +792,14 @@ increasing values.  Note that numeric values can be specified either
 as absolute numbers or as fractions (0.0 to 1.0) of the range,
 depending on the "a" or "f" in the style setting for the color map.
 
-Here is how the entries are used to determine the color of an
-individual atom, given the value :math:`X` of its atom attribute.
-:math:`X` will fall between 2 of the entry values.  The color of the atom is
-linearly interpolated (in each of the RGB values) between the 2 colors
-associated with those entries.  For example, if :math:`X = -5.0` and the two
-surrounding entries are "red" at :math:`-10.0` and "blue" at :math:`0.0`,
-then the atom's color will be halfway between "red" and "blue," which happens
-to be "purple."
+Here is how the entries are used to determine the color of an individual
+atom, given the value :math:`X` of its atom attribute.  :math:`X` will
+fall between 2 of the entry values.  The color of the atom is linearly
+interpolated (in each of the RGB values) between the 2 colors associated
+with those entries.  For example, if :math:`X = -5.0` and the two
+surrounding entries are "red" at :math:`-10.0` and "blue" at
+:math:`0.0`, then the atom's color will be halfway between "red" and
+"blue", which happens to be "purple".
 
 For discrete color maps, each entry has a *lo* and *hi* value and a
 *color*\ .  The *lo* and *hi* settings are either numbers within the
@@ -807,19 +807,18 @@ range of values or *lo* can be *min* or *hi* can be *max*\ .  The *lo*
 and *hi* settings of the last entry must be *min* and *max*\ .  Other
 entries can have any *lo* and *hi* values and the sub-ranges of
 different values can overlap.  Note that numeric *lo* and *hi* values
-can be specified either as absolute numbers or as fractions (0.0 to
-1.0) of the range, depending on the "a" or "f" in the style setting
-for the color map.
+can be specified either as absolute numbers or as fractions (0.0 to 1.0)
+of the range, depending on the "a" or "f" in the style setting for the
+color map.
 
-Here is how the entries are used to determine the color of an
-individual atom, given the value X of its atom attribute.  The entries
-are scanned from first to last.  The first time that *lo* <= X <=
-*hi*, X is assigned the color associated with that entry.  You can
-think of the last entry as assigning a default color (since it will
-always be matched by X), and the earlier entries as colors that
-override the default.  Also note that no interpolation of a color RGB
-is done.  All atoms will be drawn with one of the colors in the list
-of entries.
+Here is how the entries are used to determine the color of an individual
+atom, given the value X of its atom attribute.  The entries are scanned
+from first to last.  The first time that *lo* <= X <= *hi*, X is
+assigned the color associated with that entry.  You can think of the
+last entry as assigning a default color (since it will always be matched
+by X), and the earlier entries as colors that override the default.
+Also note that no interpolation of a color RGB is done.  All atoms will
+be drawn with one of the colors in the list of entries.
 
 For sequential color maps, each entry has only a *color*\ .  Here is how
 the entries are used to determine the color of an individual atom,
@@ -867,7 +866,7 @@ that bonds of each type will be drawn in the image.
 The specified *type* should be an integer from 1 to :math:`N`, where :math:`N`
 is the number of bond types.  A wildcard asterisk can be used in place of or
 in conjunction with the *type* argument to specify a range of bond
-types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N`
 is the number of bond types, then an asterisk with no numerical values
 means all types from 1 to :math:`N`.  A leading asterisk means all types from
 1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index b791395259..3d79ae0101 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -176,6 +176,31 @@ extra buffering.
 
 ----------
 
+.. versionadded:: 4May2022
+
+The *colname* keyword can be used to change the default header keyword
+for dump styles: *atom*, *custom*, and *cfg* and their compressed, ADIOS,
+and MPIIO variants.  The setting for *ID string* replaces the default
+text with the provided string.  *ID* can be a positive integer when it
+represents the column number counting from the left, a negative integer
+when it represents the column number from the right (i.e. -1 is the last
+column/keyword), or a custom dump keyword (or compute, fix, property, or
+variable reference) and then it replaces the string for that specific
+keyword. For *atom* dump styles only the keywords "id", "type", "x",
+"y", "z", "ix", "iy", "iz" can be accessed via string regardless of
+whether scaled or unwrapped coordinates were enabled or disabled, and
+it always assumes 8 columns for indexing regardless of whether image
+flags are enabled or not.  For dump style *cfg* only changes to the
+"auxiliary" keywords (6th or later keyword) will become visible.
+
+The *colname* keyword can be used multiple times. If multiple *colname*
+settings refer to the same keyword, the last setting has precedence.  A
+setting of *default* clears all previous settings, reverting all values
+to their default names. Using the *scale* or *image* keyword will also
+reset all header keywords to their default values.
+
+----------
+
 The *delay* keyword applies to all dump styles.  No snapshots will be
 output until the specified *Dstep* timestep or later.  Specifying
 *Dstep* < 0 is the same as turning off the delay setting.  This is a
@@ -365,7 +390,7 @@ always occur if the current timestep is a multiple of $N$, the
 frequency specified in the :doc:`dump <dump>` command or
 :doc:`dump_modify every <dump_modify>` command, including timestep 0.
 It will also always occur if the current simulation time is a multiple
-of *Delta*, the time interval specified in the doc:`dump_modify
+of *Delta*, the time interval specified in the :doc:`dump_modify
 every/time <dump_modify>` command.
 
 But if this is not the case, a dump snapshot will only be written if
@@ -373,7 +398,7 @@ the setting of this keyword is *yes*\ .  If it is *no*, which is the
 default, then it will not be written.
 
 Note that if the argument to the :doc:`dump_modify every
-<dump_modify>` doc:`dump_modify every/time <dump_modify>` commands is
+<dump_modify>` :doc:`dump_modify every/time <dump_modify>` commands is
 a variable and not a numeric value, then specifying *first yes* is the
 only way to write a dump snapshot on the first timestep after the dump
 command is invoked.
@@ -388,30 +413,6 @@ performed with dump style *xtc*\ .
 
 ----------
 
-.. versionadded:: 4May2022
-
-The *colname* keyword can be used to change the default header keyword
-for dump styles: *atom*, *custom*, and *cfg* and their compressed, ADIOS,
-and MPIIO variants.  The setting for *ID string* replaces the default
-text with the provided string.  *ID* can be a positive integer when it
-represents the column number counting from the left, a negative integer
-when it represents the column number from the right (i.e. -1 is the last
-column/keyword), or a custom dump keyword (or compute, fix, property, or
-variable reference) and then it replaces the string for that specific
-keyword. For *atom* dump styles only the keywords "id", "type", "x",
-"y", "z", "ix", "iy", "iz" can be accessed via string regardless of
-whether scaled or unwrapped coordinates were enabled or disabled, and
-it always assumes 8 columns for indexing regardless of whether image
-flags are enabled or not.  For dump style *cfg* only changes to the
-"auxiliary" keywords (6th or later keyword) will become visible.
-
-The *colname* keyword can be used multiple times. If multiple *colname*
-settings refer to the same keyword, the last setting has precedence.  A
-setting of *default* clears all previous settings, reverting all values
-to their default names.
-
-----------
-
 The *format* keyword can be used to change the default numeric format output
 by the text-based dump styles: *atom*, *local*, *custom*, *cfg*, and
 *xyz* styles, and their MPIIO variants. Only the *line* or *none*
@@ -498,6 +499,8 @@ boundary twice and is really two box lengths to the left of its
 current coordinate.  Note that for dump style *custom* these various
 values can be printed in the dump file by using the appropriate atom
 attributes in the dump command itself.
+Using this keyword will reset all custom header names set with
+*dump_modify colname* to their respective default values.
 
 ----------
 
@@ -671,6 +674,8 @@ value of *yes* means atom coords are written in normalized units from
 (tilted), then all atom coords will still be between 0.0 and 1.0.  A
 value of *no* means they are written in absolute distance units
 (e.g., :math:`\mathrm{\mathring A}` or :math:`\sigma`).
+Using this keyword will reset all custom header names set with
+*dump_modify colname* to their respective default values.
 
 ----------
 
diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index a782f32331..a0c9c5edea 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -122,7 +122,7 @@ The *pstyle* argument is the name of the pair style.  If
 sub-styles using the same pair style, then *pstyle* should be specified
 as "style:N", where :math:`N` is which instance of the pair style you wish to
 adapt (e.g., the first or second).  For example, *pstyle* could be
-specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2."  The
+specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2".  The
 *pparam* argument is the name of the parameter to change.  This is the
 current list of pair styles and parameters that can be varied by this
 fix.  See the doc pages for individual pair styles and their energy
@@ -245,7 +245,7 @@ the coefficients for the symmetric :math:`J,I` interaction to the same values.
 
 A wild-card asterisk can be used in place of or in conjunction with
 the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N`
 is the number of atom types, then an asterisk with no numeric values
 means all types from 1 to :math:`N`.  A leading asterisk means all types from
 1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
@@ -260,17 +260,17 @@ values defined (via the :doc:`pair_coeff <pair_coeff>` command) for
 that sub-style.
 
 The *v_name* argument for keyword *pair* is the name of an
-:doc:`equal-style variable <variable>` which will be evaluated each
-time this fix is invoked to set the parameter to a new value.  It
-should be specified as v_name, where name is the variable name.
-Equal-style variables can specify formulas with various mathematical
-functions, and include :doc:`thermo_style <thermo_style>` command
-keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify parameters that change as a function
-of time or span consecutive runs in a continuous fashion.  For the
-latter, see the *start* and *stop* keywords of the :doc:`run <run>`
-command and the *elaplong* keyword of :doc:`thermo_style custom
-<thermo_style>` for details.
+:doc:`equal-style variable <variable>` which will be evaluated each time
+this fix is invoked to set the parameter to a new value.  It should be
+specified as v_name, where name is the variable name.  Equal-style
+variables can specify formulas with various mathematical functions, and
+include :doc:`thermo_style <thermo_style>` command keywords for the
+simulation box parameters and timestep and elapsed time.  Thus it is
+easy to specify parameters that change as a function of time or span
+consecutive runs in a continuous fashion.  For the latter, see the
+*start* and *stop* keywords of the :doc:`run <run>` command and the
+*elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for
+details.
 
 For example, these commands would change the prefactor coefficient of
 the :doc:`pair_style soft <pair_soft>` potential from 10.0 to 30.0 in a
@@ -288,13 +288,14 @@ a bond coefficient over time, very similar to how the *pair* keyword
 operates. The only difference is that now a bond coefficient for a
 given bond type is adapted.
 
-A wild-card asterisk can be used in place of or in conjunction with
-the bond type argument to set the coefficients for multiple bond
-types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
-is the number of bond types, then an asterisk with no numeric values
-means all types from 1 to :math:`N`.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
-(inclusive).  A middle asterisk means all types from m to n (inclusive).
+A wild-card asterisk can be used in place of or in conjunction with the
+bond type argument to set the coefficients for multiple bond types.
+This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is
+the number of bond types, then an asterisk with no numeric values means
+all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to
+:math:`N` (inclusive).  A middle asterisk means all types from m to n
+(inclusive).
 
 Currently *bond* does not support bond_style hybrid nor bond_style
 hybrid/overlay as bond styles. The bond styles that currently work
@@ -323,13 +324,14 @@ an angle coefficient over time, very similar to how the *pair* keyword
 operates. The only difference is that now an angle coefficient for a
 given angle type is adapted.
 
-A wild-card asterisk can be used in place of or in conjunction with
-the angle type argument to set the coefficients for multiple angle
-types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
-is the number of angle types, then an asterisk with no numeric values
-means all types from 1 to :math:`N`.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
-(inclusive).  A middle asterisk means all types from m to n (inclusive).
+A wild-card asterisk can be used in place of or in conjunction with the
+angle type argument to set the coefficients for multiple angle types.
+This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is
+the number of angle types, then an asterisk with no numeric values means
+all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to
+:math:`N` (inclusive).  A middle asterisk means all types from m to n
+(inclusive).
 
 Currently *angle* does not support angle_style hybrid nor angle_style
 hybrid/overlay as angle styles. The angle styles that currently work
diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst
index 2f8a1a9475..c35986de49 100644
--- a/doc/src/fix_adapt_fep.rst
+++ b/doc/src/fix_adapt_fep.rst
@@ -115,7 +115,7 @@ overrides the parameters.
 
 The *pstyle* argument is the name of the pair style.  If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used, *pstyle* should be
 a sub-style name.  For example, *pstyle* could be specified as "soft"
-or "lubricate."  The *pparam* argument is the name of the parameter to
+or "lubricate".  The *pparam* argument is the name of the parameter to
 change.  This is the current list of pair styles and parameters that
 can be varied by this fix.  See the doc pages for individual pair
 styles and their energy formulas for the meaning of these parameters:
@@ -209,7 +209,7 @@ the coefficients for the symmetric J,I interaction to the same values.
 
 A wild-card asterisk can be used in place of or in conjunction with
 the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N` is
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is
 the number of atom types, then an asterisk with no numeric values means
 all types from 1 to :math:`N`.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from m to :math:`N`
diff --git a/doc/src/fix_addforce.rst b/doc/src/fix_addforce.rst
index 8734593b58..4e696f709b 100644
--- a/doc/src/fix_addforce.rst
+++ b/doc/src/fix_addforce.rst
@@ -153,7 +153,7 @@ which can be accessed by various :doc:`output commands
 <Howto_output>`.  The scalar is the potential energy discussed above.
 The vector is the total force on the group of atoms before the forces
 on individual atoms are changed by the fix.  The scalar and vector
-values calculated by this fix are "extensive."
+values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_addtorque.rst b/doc/src/fix_addtorque.rst
index e90e70a8d3..be2823afcf 100644
--- a/doc/src/fix_addtorque.rst
+++ b/doc/src/fix_addtorque.rst
@@ -75,7 +75,7 @@ accessed by various :doc:`output commands <Howto_output>`.  The scalar
 is the potential energy discussed above.  The vector is the total
 torque on the group of atoms before the forces on individual atoms are
 changed by the fix.  The scalar and vector values calculated by this
-fix are "extensive."
+fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
index ebfcf7ad40..a9abaf19ce 100644
--- a/doc/src/fix_amoeba_bitorsion.rst
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -124,7 +124,7 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
 energy discussed above.  The scalar value calculated by this fix is
-"extensive."
+"extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
index e20324fa0d..484c1015c8 100644
--- a/doc/src/fix_amoeba_pitorsion.rst
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -138,7 +138,7 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
 energy discussed above.  The scalar value calculated by this fix is
-"extensive."
+"extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_atc.rst b/doc/src/fix_atc.rst
index 0aa91dbc6f..c6bde5dcc4 100644
--- a/doc/src/fix_atc.rst
+++ b/doc/src/fix_atc.rst
@@ -135,7 +135,7 @@ fix are listed below.
 
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the energy
-discussed in the previous paragraph.  The scalar value is "extensive."
+discussed in the previous paragraph.  The scalar value is "extensive".
 
 No parameter of this fix can be used with the
 *start/stop* keywords of the :doc:`run <run>` command.  This fix is not
diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst
index d6779925a5..0deda8a5f5 100644
--- a/doc/src/fix_atom_swap.rst
+++ b/doc/src/fix_atom_swap.rst
@@ -167,7 +167,7 @@ the following global cumulative quantities:
 * 1 = swap attempts
 * 2 = swap accepts
 
-The vector values calculated by this fix are "extensive."
+The vector values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.  This fix is not invoked during
diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst
index 711aa653e4..e2ca9bf16e 100644
--- a/doc/src/fix_ave_atom.rst
+++ b/doc/src/fix_ave_atom.rst
@@ -70,7 +70,7 @@ per-atom vectors.
 Note that for values from a compute or fix, the bracketed index I can
 be specified using a wildcard asterisk with the index to effectively
 specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
-"m\*n."  If :math:`N` is the size of the vector (for *mode* = scalar) or the
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
 with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
@@ -127,7 +127,7 @@ specifying an input value from that compute.
    :doc:`compute property/atom <compute_property_atom>`
    command via its *xu*, *yu*, and *zu* attributes.
 
-If a value begins with "c\_," a compute ID must follow which has been
+If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed term containing an index :math:`I` is appended, the
@@ -137,7 +137,7 @@ used.  Users can also write code for their own compute styles and
 :math:`I` can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
-If a value begins with "f\_," a fix ID must follow which has been previously
+If a value begins with "f\_", a fix ID must follow which has been previously
 defined in the input script.  If no bracketed term is appended, the per-atom
 vector calculated by the fix is used.  If a bracketed term containing an index
 :math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array
@@ -148,7 +148,7 @@ and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
 :math:`I` can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
-If a value begins with "v\_," a variable name must follow which has
+If a value begins with "v\_", a variable name must follow which has
 been previously defined in the input script as an
 :doc:`atom-style variable <variable>`. Variables of style *atom* can reference
 thermodynamic keywords or invoke other computes, fixes, or variables
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index a014e587eb..354c8d8e8b 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -288,7 +288,7 @@ together as one set of atoms to calculate their temperature.  The
 compute allows the center-of-mass velocity of each chunk to be
 subtracted before calculating the temperature; this fix does not.
 
-If a value begins with "c\_," a compute ID must follow which has been
+If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
@@ -297,7 +297,7 @@ their own compute styles and :doc:`add them to LAMMPS <Modify>`.
 See the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
-If a value begins with "f\_," a fix ID must follow which has been
+If a value begins with "f\_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
@@ -308,7 +308,7 @@ their own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the
 discussion above for how I can be specified with a wildcard asterisk
 to effectively specify multiple values.
 
-If a value begins with "v\_," a variable name must follow which has
+If a value begins with "v\_", a variable name must follow which has
 been previously defined in the input script.  Variables of style
 *atom* can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
@@ -348,7 +348,7 @@ at each sampling step.
 
 If the *norm* setting is *none*, a similar computation as for the
 *sample* setting is done, except the individual "average sample
-values" are "summed sample values."  A summed sample value is simply
+values" are "summed sample values".  A summed sample value is simply
 the chunk value summed over atoms in the sample, without dividing by
 the number of atoms in the sample.  The output value for the chunk on
 the :math:`N_\text{freq}` timesteps is the average of the
@@ -494,21 +494,21 @@ relevant to this fix.
 
 This fix computes a global array of values which can be accessed by
 various :doc:`output commands <Howto_output>`.  The values can only be
-accessed on timesteps that are multiples of :math:`N_\text{freq}`, since that
-is when averaging is performed.  The global array has # of rows = the number
-of chunks :math:`N_\text{chunk}`, as calculated by the specified
-:doc:`compute chunk/atom <compute_chunk_atom>` command.  The # of columns is
-:math:`M+1+N_\text{values}`, where :math:`M \in \{1,\dotsc,4\}`,
-depending on whether the optional
-columns for OrigID and CoordN are used, as explained above.  Following
-the optional columns, the next column contains the count of atoms in
-the chunk, and the remaining columns are the Nvalue quantities.  When
-the array is accessed with a row :math:`I` that exceeds the current number of
-chunks, than a 0.0 is returned by the fix instead of an error, since
-the number of chunks can vary as a simulation runs depending on how
-that value is computed by the compute chunk/atom command.
+accessed on timesteps that are multiples of :math:`N_\text{freq}`, since
+that is when averaging is performed.  The global array has # of rows =
+the number of chunks :math:`N_\text{chunk}`, as calculated by the
+specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The #
+of columns is :math:`M+1+N_\text{values}`, where :math:`M \in
+\{1,\dotsc,4\}`, depending on whether the optional columns for OrigID
+and CoordN are used, as explained above.  Following the optional
+columns, the next column contains the count of atoms in the chunk, and
+the remaining columns are the Nvalue quantities.  When the array is
+accessed with a row :math:`I` that exceeds the current number of chunks,
+than a 0.0 is returned by the fix instead of an error, since the number
+of chunks can vary as a simulation runs depending on how that value is
+computed by the compute chunk/atom command.
 
-The array values calculated by this fix are treated as "intensive,"
+The array values calculated by this fix are treated as "intensive",
 since they are typically already normalized by the count of atoms in
 each chunk.
 
diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst
index 82046990e0..1aff749048 100644
--- a/doc/src/fix_ave_correlate.rst
+++ b/doc/src/fix_ave_correlate.rst
@@ -189,7 +189,7 @@ Also, if the *ave* keyword is set to *one* which is the default, then
 
 ----------
 
-If a value begins with "c\_," a compute ID must follow which has been
+If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the compute is used.  If a
 bracketed term is appended, the :math:`I^\text{th}` element of the global
@@ -206,7 +206,7 @@ or :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
 write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "f\_," a fix ID must follow which has been
+If a value begins with "f\_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the fix is used.  If a
 bracketed term is appended, the :math:`I^\text{th}` element of the global
@@ -219,7 +219,7 @@ which must be compatible with :math:`N_\text{every}`, else an error will
 result.  Users can also write code for their own fix styles and
 :doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "v\_," a variable name must follow which has been
+If a value begins with "v\_", a variable name must follow which has been
 previously defined in the input script.  Only equal-style or vector-style
 variables can be referenced; the latter requires a bracketed term to specify
 the :math:`I^\text{th}` element of the vector calculated by the variable.
diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst
index 56671c30f5..e915526aa7 100644
--- a/doc/src/fix_ave_histo.rst
+++ b/doc/src/fix_ave_histo.rst
@@ -193,7 +193,7 @@ inputs to this fix by using the
 :doc:`compute property/atom <compute_property_atom>` command and then
 specifying an input value from that compute.
 
-If a value begins with "c\_," a compute ID must follow which has been
+If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If *mode* = scalar, then if
 no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
@@ -215,7 +215,7 @@ these commands which give the IDs of these computes.  Users can also
 write code for their own compute styles and
 :doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "f\_," a fix ID must follow which has been
+If a value begins with "f\_", a fix ID must follow which has been
 previously defined in the input script.  If *mode* = scalar, then if
 no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
@@ -232,7 +232,7 @@ which must be compatible with :math:`N_\text{every}`, else an error will
 result.  Users can also write code for their own fix styles and
 :doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "v\_," a variable name must follow which has
+If a value begins with "v\_", a variable name must follow which has
 been previously defined in the input script.  If *mode* = scalar, then
 only equal-style or vector-style variables can be used, which both
 produce global values.  In this mode, a vector-style variable requires
diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst
index 782f0850cc..0308ecc92a 100644
--- a/doc/src/fix_ave_time.rst
+++ b/doc/src/fix_ave_time.rst
@@ -358,11 +358,11 @@ of rows = length of the input vectors and # of columns = number of
 inputs.
 
 If the fix produces a scalar or vector, then the scalar and each
-element of the vector can be either "intensive" or "extensive,"
+element of the vector can be either "intensive" or "extensive",
 depending on whether the values contributing to the scalar or vector
-element are "intensive" or "extensive."  If the fix produces an array,
+element are "intensive" or "extensive".  If the fix produces an array,
 then all elements in the array must be the same, either "intensive" or
-"extensive."  If a compute or fix provides the value being time
+"extensive".  If a compute or fix provides the value being time
 averaged, then the compute or fix determines whether the value is
 intensive or extensive; see the page for that compute or fix for
 further info.  Values produced by a variable are treated as intensive.
diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst
index 7afb077881..bf4f77ecd9 100644
--- a/doc/src/fix_balance.rst
+++ b/doc/src/fix_balance.rst
@@ -361,7 +361,7 @@ The "SQUARES" section lists the node IDs of the four vertices in a
 rectangle for each processor (1 to 4).
 
 For a 3d problem, the syntax is similar but with eight vertices listed for
-each processor instead of four, and "SQUARES" replaced by "CUBES."
+each processor instead of four, and "SQUARES" replaced by "CUBES".
 
 ----------
 
@@ -387,7 +387,7 @@ number of particles (or total weight) per processor.
 
 These quantities can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar and vector values calculated
-by this fix are "intensive."
+by this fix are "intensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.  This fix is not invoked during
diff --git a/doc/src/fix_latte.rst b/doc/src/fix_latte.rst
index 8a6315fa48..202f8cf374 100644
--- a/doc/src/fix_latte.rst
+++ b/doc/src/fix_latte.rst
@@ -8,18 +8,27 @@ Syntax
 
 .. parsed-literal::
 
-   fix ID group-ID latte peID
+   fix ID group-ID latte keyword value ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * latte = style name of this fix command
-* peID = NULL or ID of compute used to calculate per-atom energy
+* zero or more keyword/value pairs may be appended
+
+  .. parsed-literal::
+
+     keyword = *coulomb* or *exclude*
+       *coulomb* value = peID
+         peID = ID of compute used to calculate per-atom energy
+       *exclude* value = fixID
+         fixID = ID of fix which potentially excludes atoms before calling LATTE
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   fix dftb all latte NULL
+   fix dftb all latte
+   fix dftb all exclude GCMC
 
 Description
 """""""""""
@@ -48,10 +57,41 @@ found in examples/latte.
 
 A step-by-step tutorial can be followed at: `LAMMPS-LATTE tutorial <https://github.com/lanl/LATTE/wiki/Using-LATTE-through-LAMMPS>`_
 
-The *peID* argument is not yet supported by fix latte, so it must be
-specified as NULL.  Eventually it will be used to enable LAMMPS to
-calculate a Coulomb potential as an alternative to LATTE performing
-the calculation.
+Currently, LAMMPS must be run in serial or as a single MPI task, to
+use this fix.  This is because the version of the LATTE library LAMMPS
+uses does not support MPI.  On the LAMMPS size, this is typically not
+a bottleneck, since LATTE will be doing 99% or more of the work to
+compute quantum-accurate forces.  On the LATTE side, the LATTE library
+does support threaded parallelism via OpenMP.  You must build the
+LATTE library with OpenMP support, then set the OMP_NUM_THREADS
+environment variable before performing a LAMMPS + LATTE simulation to
+tell LATTE how many threads to invoke.
+
+.. note::
+
+   NEB calculations can be done using this fix using multiple
+   replicas and running LAMMPS in parallel.  However, each replica must
+   be run on a single MPI task.  For details, see the :doc:`neb <neb>`
+   command page and the :doc:`-partition command-line switch <Run_options>`
+
+----------
+
+The *coulomb* argument is not yet supported by fix latte (as of Sept
+2022).  Eventually it will be used to enable LAMMPS to calculate a
+Coulomb potential as an alternative to LATTE performing the
+calculation.
+
+The *exclude* argument allows this fix to work in tandem with another
+fix which may decide to delete one or more atoms of molecules.  The
+specified fixID is the ID of the other fix.
+
+The one current example of such a fix is the :doc:`fix gcmc
+<fix_gcmc>` command which performs Monte Carlo insertions and
+deletions.  If a trial deletion is performed, then LAMMPS needs to
+only pass LATTE the atoms which remain.  Fix gcmc does not actually
+remove any atoms until after the new energy is computed (in this case
+by LATTE), and a Monte Carlo accept/reject decision is made for the
+trial deletion.
 
 ----------
 
@@ -153,18 +193,8 @@ use this fix.
 
 LATTE does not currently compute per-atom energy or per-atom virial
 contributions.  So they will not show up as part of the calculations
-performed by the :doc:`compute pe/atom <compute_pe_atom>` or :doc:`compute stress/atom <compute_stress_atom>` commands.
-
-Currently, LAMMPS must be run in serial or as a single MPI task, to
-use this fix.  This is typically not a bottleneck, since LATTE will be
-doing 99% or more of the work to compute quantum-accurate forces.
-
-.. note::
-
-   NEB calculations can be done using this fix using multiple
-   replicas and running LAMMPS in parallel.  However, each replica must
-   be run on a single MPI task.  For details, see the :doc:`neb <neb>`
-   command page and the :doc:`-partition command-line switch <Run_options>`
+performed by the :doc:`compute pe/atom <compute_pe_atom>` or
+:doc:`compute stress/atom <compute_stress_atom>` commands.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/group.rst b/doc/src/group.rst
index 5cdbfb5c13..4f2a18c8a6 100644
--- a/doc/src/group.rst
+++ b/doc/src/group.rst
@@ -318,7 +318,7 @@ Restrictions
 """"""""""""
 
 There can be no more than 32 groups defined at one time, including
-"all."
+"all".
 
 The parent group of a dynamic group cannot itself be a dynamic group.
 
diff --git a/doc/src/improper_coeff.rst b/doc/src/improper_coeff.rst
index c7a79571a4..e894eda005 100644
--- a/doc/src/improper_coeff.rst
+++ b/doc/src/improper_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    improper_coeff N args
 
-* N = improper type (see asterisk form below)
+* N = numeric improper type (see asterisk form below), or type label
 * args = coefficients for one or more improper types
 
 Examples
@@ -22,27 +22,34 @@ Examples
    improper_coeff * 80.2 -1 2
    improper_coeff *4 80.2 -1 2
 
+   labelmap improper 1 benzene
+   improper_coeff benzene 300.0 0.0
+
 Description
 """""""""""
 
 Specify the improper force field coefficients for one or more improper
 types.  The number and meaning of the coefficients depends on the
-improper style.  Improper coefficients can also be set in the data
-file read by the :doc:`read_data <read_data>` command or in a restart
-file.
+improper style.  Improper coefficients can also be set in the data file
+read by the :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple improper types.  This takes
-the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of improper
-types, then an asterisk with no numeric values means all types from 1
-to N.  A leading asterisk means all types from 1 to n (inclusive).  A
-trailing asterisk means all types from n to N (inclusive).  A middle
-asterisk means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple improper types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` = the number of improper types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
 
 Note that using an improper_coeff command can override a previous
-setting for the same improper type.  For example, these commands set
-the coeffs for all improper types, then overwrite the coeffs for just
+setting for the same improper type.  For example, these commands set the
+coeffs for all improper types, then overwrite the coeffs for just
 improper type 2:
 
 .. code-block:: LAMMPS
@@ -53,9 +60,9 @@ improper type 2:
 A line in a data file that specifies improper coefficients uses the
 exact same format as the arguments of the improper_coeff command in an
 input script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Improper Coeffs" section of a data file, the line that
-corresponds to the first example above would be listed as
+coefficients for all :math:`N` types must be listed in the file.  For
+example, under the "Improper Coeffs" section of a data file, the line
+that corresponds to the first example above would be listed as
 
 .. parsed-literal::
 
diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst
index a002b539bd..d886fa7dab 100644
--- a/doc/src/kim_commands.rst
+++ b/doc/src/kim_commands.rst
@@ -981,7 +981,7 @@ In the last example, "new-property.edn" and
 "/home/mary/marys-kim-properties/dissociation-energy.edn" are the names of files
 that contain user-defined (local) property definitions.
 
-A KIM property instance takes the form of a "map," i.e. a set of key-value
+A KIM property instance takes the form of a "map", i.e. a set of key-value
 pairs akin to Perl's hash, Python's dictionary, or Java's Hashtable.  It
 consists of a set of property key names, each of which is referred to here by
 the *key_name* argument, that are defined as part of the relevant KIM Property
diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst
new file mode 100644
index 0000000000..98bc4cfbd3
--- /dev/null
+++ b/doc/src/labelmap.rst
@@ -0,0 +1,100 @@
+.. index:: labelmap
+
+labelmap command
+==================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   labelmap option args
+
+* *option* = *atom* or *bond* or *angle* or *dihedral* or *improper* or *clear* or *write*
+
+  .. parsed-literal::
+
+     *clear* = no args
+     *write* arg = filename
+     *atom* or *bond* or *angle* or *dihedral* or *improper*
+       args = list of one or more numeric-type/type-label pairs
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#"
+   labelmap bond 1 carbonyl 2 nitrile 3 """ c1'-c2" """
+   labelmap atom $(label2type(atom,carbon)) C  # change type label from 'carbon' to 'C'
+   labelmap clear
+   labelmap write mymap.include
+
+Description
+"""""""""""
+
+.. versionadded:: TBD
+
+Define alphanumeric type labels to associate with one or more numeric
+atom, bond, angle, dihedral or improper types.  A collection of type
+labels for all atom types, bond types, etc. is stored as a label map.
+
+The label map can also be defined by the :doc:`read_data <read_data>`
+command when it reads these sections in a data file: Atom Type Labels,
+Bond Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for a general discussion of how type
+labels can be used.
+
+Valid type labels can contain any alphanumeric character, but must not
+start with a number, a '#', or a '*' character.  They can contain other
+standard ASCII characters such as angular or square brackets '<' and '>'
+or '[' and ']', parenthesis '(' and ')', dash '-', underscore '_', plus
+'+' and equals '=' signs and more.  They must not contain blanks or any
+other whitespace.  Note that type labels must be put in single or double
+quotation marks if they contain the '#' character or if they contain a
+double (") or single quotation mark (').  If the label contains both
+a single and a double quotation mark, then triple quotation (""") must
+be used.  When enclosing a type label with quotation marks, the
+LAMMPS input parser may require adding leading or trailing blanks
+around the type label so it can identify the enclosing quotation
+marks.  Those blanks will be removed when defining the label.
+
+A *labelmap* command can only modify the label map for one type-kind
+(atom types, bond types, etc).  Any number of numeric-type/type-label
+pairs may follow.  If a type label already exists for the same numeric
+type, it will be overwritten.  Type labels must be unique; assigning the
+same type label to multiple numeric types within the same type-kind is
+not allowed.  When reading and writing data files, it is required that
+there is a label defined for *every* numeric type within a given
+type-kind in order to write out the type label section for that
+type-kind.
+
+The *clear* option resets the label map and thus discards all previous
+settings.
+
+The *write* option takes a filename as argument and writes the current
+label mappings to a file as a sequence of *labelmap* commands, so the
+file can be copied into a new LAMMPS input file or read in using the
+:doc:`include <include>` command.
+
+----------
+
+Restrictions
+""""""""""""
+
+This command must come after the simulation box is defined by a
+:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`, or
+:doc:`create_box <create_box>` command.
+
+Label maps are currently not supported when using the KOKKOS package.
+
+Related commands
+""""""""""""""""
+
+:doc:`read_data <read_data>`, :doc:`write_data <write_data>`,
+:doc:`molecule <molecule>`, :doc:`fix bond/react <fix_bond_react>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/mass.rst b/doc/src/mass.rst
index 3da580df1c..f359ccf3a5 100644
--- a/doc/src/mass.rst
+++ b/doc/src/mass.rst
@@ -10,7 +10,7 @@ Syntax
 
    mass I value
 
-* I = atom type (see asterisk form below)
+* I = atom type (see asterisk form below), or type label
 * value = mass
 
 Examples
@@ -22,6 +22,9 @@ Examples
    mass * 62.5
    mass 2* 62.5
 
+   labelmap atom 1 C
+   mass C 12.01
+
 Description
 """""""""""
 
@@ -30,12 +33,16 @@ values can also be set in the :doc:`read_data <read_data>` data file
 using the "Masses" keyword.  See the :doc:`units <units>` command for
 what mass units to use.
 
-The I index can be specified in one of two ways.  An explicit numeric
-value can be used, as in the first example above.  Or a wild-card
-asterisk can be used to set the mass for multiple atom types.  This
-takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of
-atom types, then an asterisk with no numeric values means all types
-from 1 to N.  A leading asterisk means all types from 1 to n
+The I index can be specified in one of several ways.  An explicit
+numeric value can be used, as in the first example above.  Or I can be
+a type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command, and which converts
+internally to a numeric type. Or a wild-card asterisk can be used to
+set the mass for multiple atom types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n", where m and n are numbers.  If N = the
+number of atom types, then an asterisk with no numeric values means
+all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst
index f380d82c7d..efa050c673 100644
--- a/doc/src/molecule.rst
+++ b/doc/src/molecule.rst
@@ -70,8 +70,9 @@ and underscores.
 A single template can contain multiple molecules, listed one per file.
 Some of the commands listed above currently use only the first
 molecule in the template, and will issue a warning if the template
-contains multiple molecules.  The :doc:`atom_style template <atom_style>` command allows multiple-molecule templates
-to define a system with more than one templated molecule.
+contains multiple molecules.  The :doc:`atom_style template
+<atom_style>` command allows multiple-molecule templates to define a
+system with more than one templated molecule.
 
 Each filename can be followed by optional keywords which are applied
 only to the molecule in the file as used in this template.  This is to
@@ -88,6 +89,12 @@ molecule file.  E.g. if *toff* = 2, and the file uses atom types
 individual values will be ignored if the molecule template does not
 use that attribute (e.g. no bonds).
 
+.. note::
+
+   Offsets are **ignored** on lines using type labels, as the type
+   labels will determine the actual types directly depending on the
+   current :doc:`labelmap <labelmap>` settings.
+
 The *scale* keyword scales the size of the molecule.  This can be
 useful for modeling polydisperse granular rigid bodies.  The scale
 factor is applied to each of these properties in the molecule file, if
@@ -118,14 +125,18 @@ The format of an individual molecule file is similar but
 (not identical) to the data file read by the :doc:`read_data <read_data>`
 commands, and is as follows.
 
-A molecule file has a header and a body.  The header appears first.
-The first line of the header is always skipped; it typically contains
-a description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
-line is blank (only white-space after comment is deleted), it is
+A molecule file has a header and a body.  The header appears first.  The
+first line of the header and thus of the molecule file is *always* skipped;
+it typically contains a description of the file or a comment from the software
+that created the file.
+
+Then lines are read one line at a time.  Lines can have a trailing
+comment starting with '#' that is ignored.  There *must* be at least one
+blank between any valid content and the comment.  If the line is blank
+(i.e. contains only white-space after comments are deleted), it is
 skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it does not contain a header
-keyword, the line begins the body of the file.
+value(s) is/are read from the line.  A line that is *not* blank and does
+*not* contains a header keyword begins the body of the file.
 
 The body of the file contains zero or more sections.  The first line
 of a section has only a keyword.  The next line is skipped.  The
@@ -173,31 +184,43 @@ These are the allowed section keywords for the body of the file.
 * *Special Bond Counts, Special Bonds* = special neighbor info
 * *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info
 
+For the Types, Bonds, Angles, Dihedrals, and Impropers sections, each
+atom/bond/angle/etc type can be specified either as a number (numeric
+type) or as an alphanumeric type label.  The latter is only allowed if
+type labels have been defined, either by the :doc:`labelmap
+<labelmap>` command or in data files read by the :doc:`read_data
+<read_data>` command which have sections for Atom Type Labels, Bond
+Type Labels, Angle Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+When using type labels, any values specified as *offset* are ignored.
+
 If a Bonds section is specified then the Special Bond Counts and
 Special Bonds sections can also be used, if desired, to explicitly
 list the 1-2, 1-3, 1-4 neighbors within the molecule topology (see
 details below).  This is optional since if these sections are not
 included, LAMMPS will auto-generate this information.  Note that
 LAMMPS uses this info to properly exclude or weight bonded pairwise
-interactions between bonded atoms.  See the
-:doc:`special_bonds <special_bonds>` command for more details.  One
-reason to list the special bond info explicitly is for the
-:doc:`thermalized Drude oscillator model <Howto_drude>` which treats the
-bonds between nuclear cores and Drude electrons in a different manner.
+interactions between bonded atoms.  See the :doc:`special_bonds
+<special_bonds>` command for more details.  One reason to list the
+special bond info explicitly is for the :doc:`thermalized Drude
+oscillator model <Howto_drude>` which treats the bonds between nuclear
+cores and Drude electrons in a different manner.
 
 .. note::
 
-   Whether a section is required depends on how the molecule
-   template is used by other LAMMPS commands.  For example, to add a
-   molecule via the :doc:`fix deposit <fix_deposit>` command, the Coords
-   and Types sections are required.  To add a rigid body via the :doc:`fix pour <fix_pour>` command, the Bonds (Angles, etc) sections are not
+   Whether a section is required depends on how the molecule template
+   is used by other LAMMPS commands.  For example, to add a molecule
+   via the :doc:`fix deposit <fix_deposit>` command, the Coords and
+   Types sections are required.  To add a rigid body via the :doc:`fix
+   pour <fix_pour>` command, the Bonds (Angles, etc) sections are not
    required, since the molecule will be treated as a rigid body.  Some
    sections are optional.  For example, the :doc:`fix pour <fix_pour>`
    command can be used to add "molecules" which are clusters of
    finite-size granular particles.  If the Diameters section is not
-   specified, each particle in the molecule will have a default diameter
-   of 1.0.  See the doc pages for LAMMPS commands that use molecule
-   templates for more details.
+   specified, each particle in the molecule will have a default
+   diameter of 1.0.  See the doc pages for LAMMPS commands that use
+   molecule templates for more details.
 
 Each section is listed below in alphabetic order.  The format of each
 section is described including the number of lines it must contain and
@@ -222,7 +245,7 @@ order.
 
 * one line per atom
 * line syntax: ID type
-* type = atom type of atom
+* type = atom type of atom (1-Natomtype, or type label)
 
 ----------
 
@@ -289,7 +312,7 @@ included, the default mass for each atom is derived from its volume
 
 * one line per bond
 * line syntax: ID type atom1 atom2
-* type = bond type (1-Nbondtype)
+* type = bond type (1-Nbondtype, or type label)
 * atom1,atom2 = IDs of atoms in bond
 
 The IDs for the two atoms in each bond should be values
@@ -301,7 +324,7 @@ from 1 to Natoms, where Natoms = # of atoms in the molecule.
 
 * one line per angle
 * line syntax: ID type atom1 atom2 atom3
-* type = angle type (1-Nangletype)
+* type = angle type (1-Nangletype, or type label)
 * atom1,atom2,atom3 = IDs of atoms in angle
 
 The IDs for the three atoms in each angle should be values from 1 to
@@ -315,7 +338,7 @@ which the angle is computed) is the atom2 in the list.
 
 * one line per dihedral
 * line syntax: ID type atom1 atom2 atom3 atom4
-* type = dihedral type (1-Ndihedraltype)
+* type = dihedral type (1-Ndihedraltype, or type label)
 * atom1,atom2,atom3,atom4 = IDs of atoms in dihedral
 
 The IDs for the four atoms in each dihedral should be values from 1 to
@@ -328,7 +351,7 @@ ordered linearly within the dihedral.
 
 * one line per improper
 * line syntax: ID type atom1 atom2 atom3 atom4
-* type = improper type (1-Nimpropertype)
+* type = improper type (1-Nimpropertype, or type label)
 * atom1,atom2,atom3,atom4 = IDs of atoms in improper
 
 The IDs for the four atoms in each improper should be values from 1 to
@@ -447,11 +470,15 @@ This section is only needed when molecules created using the template
 will be constrained by SHAKE via the "fix shake" command.  The other
 two Shake sections must also appear in the file.
 
-The a,b,c values are bond types (from 1 to Nbondtypes) for all bonds
-in the SHAKE cluster that this atom belongs to.  The number of values
-that must appear is determined by the shake flag for the atom (see the
-Shake Flags section above).  All atoms in a particular cluster should
-list their a,b,c values identically.
+The a,b,c values are bond types for all bonds in the SHAKE cluster that
+this atom belongs to.  Bond types may be either numbers (from 1 to Nbondtypes)
+or bond type labels as defined by the :doc:`labelmap <labelmap>` command
+or a "Bond Type Labels" section of a data file.
+
+
+The number of values that must appear is determined by the shake flag
+for the atom (see the Shake Flags section above).  All atoms in a
+particular cluster should list their a,b,c values identically.
 
 If flag = 0, no a,b,c values are listed on the line, just the
 (ignored) ID.
@@ -459,8 +486,9 @@ If flag = 0, no a,b,c values are listed on the line, just the
 If flag = 1, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
-the second non-central atom (value c in the Shake Atoms section), and c =
-the angle type (1 to Nangletypes) of the angle between the 3 atoms.
+the second non-central atom (value c in the Shake Atoms section), and c
+= the angle type (1 to Nangletypes, or angle type label) of the angle
+between the 3 atoms.
 
 If flag = 2, only a is listed, where a = bondtype of the bond between
 the 2 atoms in the cluster.
@@ -473,9 +501,9 @@ and the second non-central atom (value c in the Shake Atoms section).
 If flag = 4, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
-the second non-central atom (value c in the Shake Atoms section), and c =
-bondtype of the bond between the central atom and the third non-central
-atom (value d in the Shake Atoms section).
+the second non-central atom (value c in the Shake Atoms section), and c
+= bondtype of the bond between the central atom and the third
+non-central atom (value d in the Shake Atoms section).
 
 See the :doc:`fix shake <fix_shake>` page for a further description
 of SHAKE clusters.
diff --git a/doc/src/pair_coeff.rst b/doc/src/pair_coeff.rst
index 9b9bedd63d..83519a2051 100644
--- a/doc/src/pair_coeff.rst
+++ b/doc/src/pair_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    pair_coeff I J args
 
-* I,J = atom types (see asterisk form below)
+* I,J = numeric atom types (see asterisk form below), or type labels
 * args = coefficients for one or more pairs of atom types
 
 Examples
@@ -26,6 +26,10 @@ Examples
    pair_coeff * 3 morse.table ENTRY1
    pair_coeff 1 2 lj/cut 1.0 1.0 2.5 # (for pair_style hybrid)
 
+   labelmap atom 1 C
+   labelmap atom 2 H
+   pair_coeff C H 1.0 1.0 2.5
+
 Description
 """""""""""
 
@@ -34,20 +38,27 @@ atom types.  The number and meaning of the coefficients depends on the
 pair style.  Pair coefficients can also be set in the data file read
 by the :doc:`read_data <read_data>` command or in a restart file.
 
-I and J can be specified in one of two ways.  Explicit numeric values
-can be used for each, as in the first example above.  I <= J is
-required.  LAMMPS sets the coefficients for the symmetric J,I
-interaction to the same values.
+I and J can be specified in one of several ways.  Explicit numeric
+values can be used for each, as in the first example above.  Or, one
+or both of the types in the I,J pair can be a type label, which is an
+alphanumeric string defined by the :doc:`labelmap <labelmap>` command
+or in a section of a data file read by the :doc:`read_data
+<read_data>` command, and which converts internally to a numeric type.
+Internally, LAMMPS will set coefficients for the symmetric J,I
+interaction to the same values as the I,J interaction.
 
-A wildcard asterisk can be used in place of or in conjunction with the
-I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means all
-types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+For numeric values only, a wildcard asterisk can be used in place of or
+in conjunction with the I,J arguments to set the coefficients for
+multiple pairs of atom types.  This takes the form "\*" or "\*n" or
+"n\*" or "m\*n".  If :math:`N` is the number of atom types, then an
+asterisk with no numeric values means all types from 1 to :math:`N`.  A
+leading asterisk means all types from 1 to n (inclusive).  A trailing
+asterisk means all types from n to :math:`N` (inclusive).  A middle
+asterisk means all types from m to n (inclusive).  For the asterisk
+syntax, only type pairs with I <= J are considered; if asterisks imply
+type pairs where J < I, they are ignored. Again internally, LAMMPS will
+set the coefficients for the symmetric J,I interactions to the same
+values as the I <= J interactions.
 
 Note that a pair_coeff command can override a previous setting for the
 same I,J pair.  For example, these commands set the coeffs for all I,J
@@ -63,11 +74,11 @@ same format as the arguments of the pair_coeff command in an input
 script, with the exception of the I,J type arguments.  In each line of
 the "Pair Coeffs" section of a data file, only a single type I is
 specified, which sets the coefficients for type I interacting with
-type I.  This is because the section has exactly N lines, where N =
-the number of atom types.  For this reason, the wild-card asterisk
-should also not be used as part of the I argument.  Thus in a data
-file, the line corresponding to the first example above would be listed
-as
+type I.  This is because the section has exactly :math:`N` lines, where
+:math:`N` is the number of atom types.  For this reason, the wild-card
+asterisk should also not be used as part of the I argument.  Thus in a
+data file, the line corresponding to the first example above would be
+listed as
 
 .. parsed-literal::
 
diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst
index 850033453a..50e1a1b023 100644
--- a/doc/src/pair_dipole.rst
+++ b/doc/src/pair_dipole.rst
@@ -249,7 +249,7 @@ Style *lj/long/dipole/long* has the same functionality as style
 *lj/cut/dipole/long*, except it also has an option to compute 12/6
 Lennard-Jones interactions for use with a long-range dispersion kspace
 style.  This is done by setting its *flag_lj* argument to *long*.  For
-long-range LJ interactions, the doc:`kspace_style ewald/disp
+long-range LJ interactions, the :doc:`kspace_style ewald/disp
 <kspace_style>` command must be used.
 
 ----------
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index ff5e7a2d75..bd047c687f 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -81,12 +81,12 @@ only the global settings in that command are reset.  Any previous
 doc:`pair_coeff <pair_coeff>` and :doc:`pair_modify <pair_modify>`
 command settings are preserved.  The only exception is that if the
 global cutoff in the pair_style command is changed, it will override
-the corresponding cutoff in any of the previous doc:`pair_modify
+the corresponding cutoff in any of the previous :doc:`pair_modify
 <pair_coeff>` commands.
 
 Two pair styles which do not follow this rule are the pair_style
 *table* and *hybrid* commands.  A new pair_style command for these
-styles will wipe out all previously specified doc:`pair_coeff
+styles will wipe out all previously specified :doc:`pair_coeff
 <pair_coeff>` and :doc:`pair_modify <pair_modify>` settings, including
 for the sub-styles of the *hybrid* command.
 
diff --git a/doc/src/pair_zbl.rst b/doc/src/pair_zbl.rst
index bbf9f6bc29..6c698b23d2 100644
--- a/doc/src/pair_zbl.rst
+++ b/doc/src/pair_zbl.rst
@@ -140,4 +140,4 @@ none
 .. _Ziegler:
 
 **(Ziegler)** J.F. Ziegler, J. P. Biersack and U. Littmark, "The
-Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.
+Stopping and Range of Ions in Matter", Volume 1, Pergamon, 1985.
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index bcde47e970..858029caae 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -164,6 +164,12 @@ other types already exist.  All five offset values must be specified,
 but individual values will be ignored if the data file does not use
 that attribute (e.g. no bonds).
 
+.. note::
+
+   Offsets are **ignored** on lines using type labels, as the type
+   labels will determine the actual types directly depending on the
+   current :doc:`labelmap <labelmap>` settings.
+
 The *shift* keyword can be used to specify an (Sx, Sy, Sz)
 displacement applied to the coordinates of each atom.  Sz must be 0.0
 for a 2d simulation.  This is a mechanism for adding structured
@@ -227,22 +233,27 @@ The file will be read line by line, but there is a limit of 254
 characters per line and characters beyond that limit will be ignored.
 
 A data file has a header and a body.  The header appears first.  The
-first line of the header is always skipped; it typically contains a
-description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
-line is blank (only white-space after comment is deleted), it is
-skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it does not contain a header
-keyword, the line begins the body of the file.
+first line of the header and thus of the data file is *always* skipped;
+it typically contains a description of the file or a comment from the
+software that created the file.
 
-The body of the file contains zero or more sections.  The first line
-of a section has only a keyword.  This line can have a trailing
-comment starting with '#' that is either ignored or can be used to
-check for a style match, as described below.  The next line is
-skipped.  The remaining lines of the section contain values.  The
-number of lines depends on the section keyword as described below.
-Zero or more blank lines can be used between sections.  Sections can
-appear in any order, with a few exceptions as noted below.
+Then lines are read one line at a time.  Lines can have a trailing
+comment starting with '#' that is ignored.  There *must* be at least one
+blank between any valid content and the comment. If a line is blank
+(i.e. contains only white-space after comments are deleted), it is
+skipped.  If the line contains a header keyword, the corresponding
+value(s) is/are read from the line.  A line that is *not* blank and does
+*not* contain a header keyword begins the body of the file.
+
+The body of the file contains zero or more sections.  The first line of
+a section has only a keyword.  This line can have a trailing comment
+starting with '#' that is either ignored or can be used to check for a
+style match, as described below.  There must be a blank between the
+keyword and any comment. The *next* line is *always* skipped.  The
+remaining lines of the section contain values.  The number of lines
+depends on the section keyword as described below.  Zero or more blank
+lines can be used *between* sections.  Sections can appear in any order,
+with a few exceptions as noted below.
 
 The keyword *fix* can be used one or more times.  Each usage specifies
 a fix that will be used to process a specific portion of the data
@@ -477,6 +488,7 @@ These are the section keywords for the body of the file.
 
 * *Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies* = atom-property sections
 * *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections
+* *Atom Type Labels, Bond Type Labels, Angle Type Labels, Dihedral Type Labels, Improper Type Labels* = type label maps
 * *Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs,    Improper Coeffs* = force field sections
 * *BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs,    EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs,    BondBond13 Coeffs, AngleAngle Coeffs* = class 2 force field sections
 
@@ -503,7 +515,8 @@ section is described including the number of lines it must contain and
 rules (if any) for where it can appear in the data file.
 
 Any individual line in the various sections can have a trailing
-comment starting with "#" for annotation purposes.  E.g. in the
+comment starting with "#" for annotation purposes. There must be at least
+one blank between valid content and the comment. E.g. in the
 Atoms section:
 
 .. parsed-literal::
@@ -536,6 +549,26 @@ input script.
 
 ----------
 
+*Angle Type Labels* section:
+
+* one line per angle type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = angle type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric angle type.  These
+can be used in the Angles section in place of a numeric type, but only
+if the this section appears before the Angles section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *AngleAngle Coeffs* section:
 
 * one line per improper type
@@ -568,7 +601,7 @@ input script.
   .. parsed-literal::
 
        ID = number of angle (1-Nangles)
-       type = angle type (1-Nangletype)
+       type = angle type (1-Nangletype, or type label)
        atom1,atom2,atom3 = IDs of 1st,2nd,3rd atom in angle
 
 example:
@@ -580,8 +613,15 @@ example:
 The 3 atoms are ordered linearly within the angle.  Thus the central
 atom (around which the angle is computed) is the atom2 in the list.
 E.g. H,O,H for a water molecule.  The *Angles* section must appear
-after the *Atoms* section.  All values in this section must be
-integers (1, not 1.0).
+after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or an Angle Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -597,6 +637,26 @@ integers (1, not 1.0).
 
 ----------
 
+*Atom Type Labels* section:
+
+* one line per atom type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = numeric atom type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric atom type.  These
+can be used in the Atoms section in place of a numeric type, but only
+if the Atom Type Labels section appears before the Atoms section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Atoms* section:
 
 * one line per atom
@@ -670,7 +730,7 @@ of analysis.
 The per-atom values have these meanings and units, listed alphabetically:
 
 * atom-ID = integer ID of atom
-* atom-type = type of atom (1-Ntype)
+* atom-type = type of atom (1-Ntype, or type label)
 * bodyflag = 1 for body particles, 0 for point particles
 * bond_nt = bond NT factor for MESONT particles (?? units)
 * buckling = buckling factor for MESONT particles (?? units)
@@ -722,6 +782,13 @@ not used (e.g. an atomic system with no bonds), and you don't care if
 unique atom IDs appear in dump files, then the atom-IDs can all be set
 to 0.
 
+The atom-type can be a numeric value or an alphanumeric label.  The
+latter is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or an Atom Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+
 The molecule ID is a second identifier attached to an atom.  Normally, it
 is a number from 1 to N, identifying which molecule the atom belongs
 to.  It can be 0 if it is a non-bonded atom or if you don't care to
@@ -932,6 +999,26 @@ script.
 
 ----------
 
+*Bond Type Labels* section:
+
+* one line per bond type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = bond type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric bond type.  These can
+be used in the Bonds section in place of a numeric type, but only if
+the this section appears before the Angles section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *BondAngle Coeffs* section:
 
 * one line per angle type
@@ -976,7 +1063,7 @@ script.
   .. parsed-literal::
 
        ID = bond number (1-Nbonds)
-       type = bond type (1-Nbondtype)
+       type = bond type (1-Nbondtype, or type label)
        atom1,atom2 = IDs of 1st,2nd atom in bond
 
 * example:
@@ -985,8 +1072,15 @@ script.
 
        12 3 17 29
 
-The *Bonds* section must appear after the *Atoms* section.  All values
-in this section must be integers (1, not 1.0).
+The *Bonds* section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Bond Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1014,6 +1108,26 @@ Coefficients can also be set via the
 
 ----------
 
+*Dihedral Type Labels* section:
+
+* one line per dihedral type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = dihedral type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric dihedral type.  These
+can be used in the Dihedrals section in place of a numeric type, but
+only if the this section appears before the Dihedrals section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Dihedrals* section:
 
 * one line per dihedral
@@ -1022,7 +1136,7 @@ Coefficients can also be set via the
   .. parsed-literal::
 
        ID = number of dihedral (1-Ndihedrals)
-       type = dihedral type (1-Ndihedraltype)
+       type = dihedral type (1-Ndihedraltype, or type label)
        atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atom in dihedral
 
 * example:
@@ -1032,8 +1146,15 @@ Coefficients can also be set via the
        12 4 17 29 30 21
 
 The 4 atoms are ordered linearly within the dihedral.  The *Dihedrals*
-section must appear after the *Atoms* section.  All values in this
-section must be integers (1, not 1.0).
+section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Dihedral Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1115,6 +1236,26 @@ Coefficients can also be set via the
 
 ----------
 
+*Improper Type Labels* section:
+
+* one line per improper type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = improper type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric improper type.  These
+can be used in the Impropers section in place of a numeric type, but
+only if the this section appears before the Impropers section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Impropers* section:
 
 * one line per improper
@@ -1123,7 +1264,7 @@ Coefficients can also be set via the
   .. parsed-literal::
 
        ID = number of improper (1-Nimpropers)
-       type = improper type (1-Nimpropertype)
+       type = improper type (1-Nimpropertype, or type label)
        atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atom in improper
 
 * example:
@@ -1133,11 +1274,19 @@ Coefficients can also be set via the
        12 3 17 29 13 100
 
 The ordering of the 4 atoms determines the definition of the improper
-angle used in the formula for each :doc:`improper style <improper_style>`.  See the doc pages for individual styles
-for details.
+angle used in the formula for each :doc:`improper style
+<improper_style>`.  See the doc pages for individual styles for
+details.
 
-The *Impropers* section must appear after the *Atoms* section.  All
-values in this section must be integers (1, not 1.0).
+The *Impropers* section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Improper Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1181,7 +1330,7 @@ The *Lines* section must appear after the *Atoms* section.
 
   .. parsed-literal::
 
-       ID = atom type (1-N)
+       ID = atom type (1-N or atom type label)
        mass = mass value
 
 * example:
@@ -1195,6 +1344,13 @@ This defines the mass of each atom type.  This can also be set via the
 used for atom styles that define a mass for individual atoms -
 e.g. :doc:`atom_style sphere <atom_style>`.
 
+Using type labels instead of atom type numbers is only allowed if the
+type label has been defined by the :doc:`labelmap <labelmap>` command or
+a Atom Type Labels section earlier in the data file.  See the
+:doc:`Howto type labels <Howto_type_labels>` doc page for the allowed
+syntax of type labels and a general discussion of how type labels can be
+used.
+
 ----------
 
 *MiddleBondTorsion Coeffs* section:
@@ -1363,11 +1519,14 @@ To read gzipped data files, you must compile LAMMPS with the
 -DLAMMPS_GZIP option.  See the :doc:`Build settings <Build_settings>`
 doc page for details.
 
+Label maps are currently not supported when using the KOKKOS package.
+
 Related commands
 """"""""""""""""
 
 :doc:`read_dump <read_dump>`, :doc:`read_restart <read_restart>`,
-:doc:`create_atoms <create_atoms>`, :doc:`write_data <write_data>`
+:doc:`create_atoms <create_atoms>`, :doc:`write_data <write_data>`,
+:doc:`labelmap <labelmap>`
 
 Default
 """""""
diff --git a/doc/src/restart.rst b/doc/src/restart.rst
index 1a746a280d..5de2d3d75c 100644
--- a/doc/src/restart.rst
+++ b/doc/src/restart.rst
@@ -12,7 +12,7 @@ Syntax
    restart N root keyword value ...
    restart N file1 file2 keyword value ...
 
-* N = write a restart file every this many timesteps
+* N = write a restart file on timesteps which are multiples of N
 * N can be a variable (see below)
 * root = filename to which timestep # is appended
 * file1,file2 = two full filenames, toggle between them when writing file
@@ -42,13 +42,14 @@ Description
 """""""""""
 
 Write out a binary restart file with the current state of the
-simulation every so many timesteps, in either or both of two modes, as
-a run proceeds.  A value of 0 means do not write out any restart
-files.  The two modes are as follows.  If one filename is specified, a
-series of filenames will be created which include the timestep in the
-filename.  If two filenames are specified, only 2 restart files will
-be created, with those names.  LAMMPS will toggle between the 2 names
-as it writes successive restart files.
+simulation on timesteps which are a multiple of N.  A value of N = 0
+means do not write out any restart files, which is the default.
+Restart files are written in one (or both) of two modes as a run
+proceeds.  If one filename is specified, a series of filenames will be
+created which include the timestep in the filename.  If two filenames
+are specified, only 2 restart files will be created, with those names.
+LAMMPS will toggle between the 2 names as it writes successive restart
+files.
 
 Note that you can specify the restart command twice, once with a
 single filename and once with two filenames.  This would allow you,
diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 3986624c3b..969c3f1fe2 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -66,7 +66,7 @@ Syntax
                            bound(group,dir,region), gyration(group,region), ke(group,reigon),
                            angmom(group,dim,region), torque(group,dim,region),
                            inertia(group,dimdim,region), omega(group,dim,region)
-         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name)
+         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label)
          feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id)
          atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
          atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
@@ -505,7 +505,7 @@ references, and references to other variables.
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
 | Region functions   | count(ID,IDR), mass(ID,IDR), charge(ID,IDR),      xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR),      bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR),      angmom(ID,dim,IDR), torque(ID,dim,IDR),      inertia(ID,dimdim,IDR), omega(ID,dim,IDR)                                                                                                    |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
-| Special functions  | sum(x), min(x), max(x), ave(x), trap(x),      slope(x), gmask(x), rmask(x), grmask(x,y), next(x)                                                                                                                                                                                                                                                          |
+| Special functions  | sum(x), min(x), max(x), ave(x), trap(x),      slope(x), gmask(x), rmask(x), grmask(x,y), next(x),  label2type(kind,label)                                                                                                                                                                                                                                 |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
 | Atom values        | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i],              vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]                                                                                                                                                                                                                                            |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
@@ -962,6 +962,12 @@ types, bond types and so on. For the full list of available keywords
 *name* and their meaning, see the documentation for extract_setting()
 via the link in this paragraph.
 
+The label2type() function converts type labels into numeric types, using label
+maps created by the :doc:`labelmap <labelmap>` or :doc:`read_data <read_data>`
+commands.  The first argument is the label map kind (atom, bond, angle,
+dihedral, or improper) and the second argument is the label.  The function
+returns the corresponding numeric type.
+
 ----------
 
 Feature Functions
diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst
index e14d1b7f4c..c598ebe481 100644
--- a/doc/src/write_data.rst
+++ b/doc/src/write_data.rst
@@ -12,12 +12,14 @@ Syntax
 
 * file = name of data file to write out
 * zero or more keyword/value pairs may be appended
-* keyword = *pair* or *nocoeff*
+* keyword = *pair* or *nocoeff* or *nofix* or *nolabelmap*
 
   .. parsed-literal::
 
        *nocoeff* = do not write out force field info
        *nofix* = do not write out extra sections read by fixes
+       *nolabelmap* = do not write out type labels
+       *types* value = *numeric* or *labels*
        *pair* value = *ii* or *ij*
          *ii* = write one line of pair coefficient info per atom type
          *ij* = write one line of pair coefficient info per IJ atom type pair
@@ -94,16 +96,39 @@ data file is read.
 
 ----------
 
-The *nocoeff* keyword requests that no force field parameters should
-be written to the data file. This can be very helpful, if one wants
-to make significant changes to the force field or if the parameters
-are read in separately anyway, e.g. from an include file.
+Use of the *nocoeff* keyword means no force field parameters are
+written to the data file. This can be helpful, for example, if you
+want to make significant changes to the force field or if the force
+field parameters are read in separately, e.g. from an include file.
 
-The *nofix* keyword requests that no extra sections read by fixes
-should be written to the data file (see the *fix* option of the
-:doc:`read_data <read_data>` command for details). For example, this
-option excludes sections for user-created per-atom properties
-from :doc:`fix property/atom <fix_property_atom>`.
+Use of the *nofix* keyword means no extra sections read by fixes are
+written to the data file (see the *fix* option of the :doc:`read_data
+<read_data>` command for details). For example, this option excludes
+sections for user-created per-atom properties from :doc:`fix
+property/atom <fix_property_atom>`.
+
+The *nolabelmap* and *types* keywords refer to type labels that may be
+defined for numeric atom types, bond types, angle types, etc.  The
+label map can be defined in two ways, either by the :doc:`labelmap
+<labelmap>` command or in data files read by the :doc:`read_data
+<read_data>` command which have sections for Atom Type Labels, Bond
+Type Labels, Angle Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+
+Use of the *nolabelmap* keyword means that even if type labels exist
+for a given type-kind (Atoms, Bonds, Angles, etc.), type labels are
+not written to the data file.  By default, they are written if they
+exist.  A type label must be defined for every numeric type (within a
+given type-kind) to be written to the data file.
+
+The *types* keyword determines how atom types, bond types, angle
+types, etc are written into these data file sections: Atoms, Bonds,
+Angles, etc.  The default is the *numeric* setting, even if type label
+maps exist.  If the *labels* setting is used, type labels will be
+written to the data file, if the corresponding label map exists.  Note
+that when using *types labels*, the *nolabelmap* keyword cannot be
+used.
 
 The *pair* keyword lets you specify in what format the pair
 coefficient information is written into the data file.  If the value
@@ -144,4 +169,4 @@ Related commands
 Default
 """""""
 
-The option defaults are pair = ii.
+The option defaults are pair = ii and types_style = numeric.
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 03c2577810..c6c6a2de6a 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -61,6 +61,7 @@ ajs
 akohlmey
 Aktulga
 al
+alabel
 alain
 Alain
 Alamos
@@ -287,6 +288,7 @@ bitrates
 Bitzek
 Bjerrum
 Bkappa
+blabel
 Blaise
 blanchedalmond
 blocksize
@@ -750,6 +752,7 @@ dissipative
 Dissipative
 distharm
 dl
+dlabel
 dlambda
 DLAMMPS
 dll
@@ -1425,6 +1428,7 @@ ijk
 ijkl
 ik
 Ikeshoji
+ilabel
 Ilie
 ilmenau
 Ilmenau
@@ -1714,6 +1718,8 @@ Kusters
 Kutta
 Kuznetsov
 kx
+labelmap
+Labelmap
 Lachet
 Lackmann
 Ladd
@@ -1937,6 +1943,8 @@ Manolopoulos
 manpages
 manybody
 MANYBODY
+mapID
+mapIDs
 Maras
 Marchetti
 Marchi
@@ -2258,6 +2266,7 @@ natively
 Natoli
 natoms
 Natoms
+Natomtype
 Nattempt
 navajowhite
 Navier
@@ -3554,6 +3563,7 @@ typeargs
 typedefs
 typeI
 typeJ
+typelabel
 typeN
 typesafe
 Tz
diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README
index a2a835eb41..3f2d6a0181 100644
--- a/examples/QM/LATTE/README
+++ b/examples/QM/LATTE/README
@@ -54,7 +54,19 @@ Building 3 codes needed to run these examples
 (3) Build LAMMPS with its MDI package
     also with the MOLECULE package for these example scripts
 
-Build with CMake (NOTE: do not use traditional make for this use case)
+Build with traditional make
+
+% cd lammps/lib/mdi
+% python Install.py -m mpi     # downloads and builds MDI
+% cd ../../src
+% make yes-mdi yes-molecule
+$ make mpi                     # creates lmp_mpi
+
+% mkdir build; cd build
+% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
+% make                         # creates lmp
+
+Build with CMake
 
 % cd lammps
 % mkdir build; cd build
@@ -63,7 +75,7 @@ Build with CMake (NOTE: do not use traditional make for this use case)
 
 (4) Copy LAMMPS and LATTE executables into this dir
 
-Copy the LAMMPS executable into this dir as lmp_mpi.
+Copy the LAMMPS executable (lmp_mpi or lmp) into this dir as lmp_mpi.
 Copy the LATTE executable LATTE_DOUBLE into this dir.
 The run commands below assume you have done this.
 
diff --git a/examples/latte/in.graphene.boxrel b/examples/latte/in.latte.graphene.boxrelax
similarity index 68%
rename from examples/latte/in.graphene.boxrel
rename to examples/latte/in.latte.graphene.boxrelax
index 721b7f014f..bd61c358e6 100644
--- a/examples/latte/in.graphene.boxrel
+++ b/examples/latte/in.latte.graphene.boxrelax
@@ -1,35 +1,35 @@
 # Simple water model with LATTE
 
-units		metal
-atom_style	full
+units           metal
+atom_style      full
 atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.graphene
 
 # replicate system if requested
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable        x index 1
+variable        y index 1
+variable        z index 1
 
 variable        nrep equal v_x*v_y*v_z
 if              "${nrep} > 1" then "replicate $x $y $z"
 
 # initialize system
 
-velocity	all create 0.0 87287 loop geom
+velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff	* *  
+pair_coeff      * *
 
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
 
 timestep        0.00025
 
 fix 1 all box/relax iso 0.0 vmax 0.001
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom   etotal
diff --git a/examples/latte/in.latte.multiple b/examples/latte/in.latte.multiple
index 4888d14ebc..1c5dc3d2d3 100644
--- a/examples/latte/in.latte.multiple
+++ b/examples/latte/in.latte.multiple
@@ -9,7 +9,7 @@ read_data       data.water
 velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff      * * 
+pair_coeff      * *
 
 neighbor        1.0 bin
 neigh_modify    every 1 delay 0 check yes
@@ -17,7 +17,7 @@ neigh_modify    every 1 delay 0 check yes
 timestep        0.00025
 
 fix             1 all nve
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
@@ -44,7 +44,7 @@ read_data       data.ch4
 velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff      * * 
+pair_coeff      * *
 
 neighbor        1.0 bin
 neigh_modify    every 1 delay 0 check yes
@@ -53,7 +53,7 @@ timestep        0.00025
 
 fix             1 all nve
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
diff --git a/examples/latte/in.latte.sucrose b/examples/latte/in.latte.sucrose
deleted file mode 100644
index a10dae5c5e..0000000000
--- a/examples/latte/in.latte.sucrose
+++ /dev/null
@@ -1,40 +0,0 @@
-# simple sucrose model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.sucrose
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *  
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# dynamics
-
-thermo          10
-run		100
diff --git a/examples/latte/in.latte.sucrose.md b/examples/latte/in.latte.sucrose.md
index a10dae5c5e..53eaf80dd7 100644
--- a/examples/latte/in.latte.sucrose.md
+++ b/examples/latte/in.latte.sucrose.md
@@ -1,35 +1,35 @@
 # simple sucrose model with LATTE
 
-units		metal
-atom_style	full
+units           metal
+atom_style      full
 atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.sucrose
 
 # replicate system if requested
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable        x index 1
+variable        y index 1
+variable        z index 1
 
 variable        nrep equal v_x*v_y*v_z
 if              "${nrep} > 1" then "replicate $x $y $z"
 
 # initialize system
 
-velocity	all create 0.0 87287 loop geom
+velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff	* *  
+pair_coeff      * *
 
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
 
 timestep        0.00025
 
-fix		1 all nve
+fix             1 all nve
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
@@ -37,4 +37,4 @@ thermo_style    custom step temp pe etotal press
 # dynamics
 
 thermo          10
-run		100
+run             100
diff --git a/examples/latte/in.latte.water b/examples/latte/in.latte.water
deleted file mode 100644
index e1185602b4..0000000000
--- a/examples/latte/in.latte.water
+++ /dev/null
@@ -1,40 +0,0 @@
-# simple water model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.water
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *  
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# dynamics
-
-thermo          10
-run		100
diff --git a/examples/latte/in.latte.water.md b/examples/latte/in.latte.water.md
index e1185602b4..7940b7f992 100644
--- a/examples/latte/in.latte.water.md
+++ b/examples/latte/in.latte.water.md
@@ -1,35 +1,35 @@
 # simple water model with LATTE
 
-units		metal
-atom_style	full
+units           metal
+atom_style      full
 atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.water
 
 # replicate system if requested
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable        x index 1
+variable        y index 1
+variable        z index 1
 
 variable        nrep equal v_x*v_y*v_z
 if              "${nrep} > 1" then "replicate $x $y $z"
 
 # initialize system
 
-velocity	all create 0.0 87287 loop geom
+velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff	* *  
+pair_coeff      * *
 
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
 
 timestep        0.00025
 
-fix		1 all nve
+fix             1 all nve
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
@@ -37,4 +37,4 @@ thermo_style    custom step temp pe etotal press
 # dynamics
 
 thermo          10
-run		100
+run             100
diff --git a/examples/latte/in.latte.water.min b/examples/latte/in.latte.water.min
index 173afee96a..81474a0773 100644
--- a/examples/latte/in.latte.water.min
+++ b/examples/latte/in.latte.water.min
@@ -1,35 +1,35 @@
 # simple water model with LATTE
 
-units		metal
-atom_style	full
+units           metal
+atom_style      full
 atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.water
 
 # replicate system if requested
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable        x index 1
+variable        y index 1
+variable        z index 1
 
 variable        nrep equal v_x*v_y*v_z
 if              "${nrep} > 1" then "replicate $x $y $z"
 
 # initialize system
 
-velocity	all create 0.0 87287 loop geom
+velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff	* *  
+pair_coeff      * *
 
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
 
 timestep        0.00025
 
-fix		1 all nve
+fix             1 all nve
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
diff --git a/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1 b/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1
new file mode 100644
index 0000000000..2350e8ad39
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1
@@ -0,0 +1,179 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Simple water model with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.graphene
+Reading data file ...
+  triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  32 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix 1 all box/relax iso 0.0 vmax 0.001
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom   etotal
+
+# minimization
+
+thermo          1
+fix 3 all print 1 "Total Energy ="
+min_style cg
+min_modify dmax 0.1
+min_modify line quadratic
+minimize        1.0e-4 1.0e-4 10000 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
+  ghost atom cutoff = 2
+  binsize = 1, bins = 11 9 20
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes
+    TotEng    
+-247.46002    
+-247.67224    
+-247.87937    
+-248.08148    
+-248.27865    
+-248.47096    
+-248.65851    
+-248.84137    
+-249.01964    
+-249.19342    
+-249.36281    
+-249.52791    
+-249.68883    
+-249.8457     
+-249.99865    
+-250.1478     
+-250.29332    
+-250.43535    
+-250.57409    
+-250.70972    
+-250.84247    
+-250.97258    
+-251.10035    
+-251.2261     
+-251.35021    
+-251.47314    
+-251.59543    
+-251.71776    
+-251.84096    
+-251.9661     
+-252.09459    
+-252.22833    
+-252.37003    
+-252.52371    
+-252.69578    
+-252.89752    
+-253.15197    
+-253.52044    
+-254.31418    
+-255.6175     
+-256.8162     
+-258.1227     
+-259.38401    
+-260.74831    
+-262.03991    
+-263.5463     
+-264.70486    
+-267.69143    
+-267.88682    
+-269.0352     
+-270.602      
+-270.65395    
+-270.7429     
+-271.55831    
+-271.81159    
+-271.87447    
+-273.03096    
+-273.23109    
+-273.27869    
+-273.34621    
+-273.4082     
+-273.45599    
+-273.53849    
+-273.57478    
+-273.71381    
+-273.74092    
+Loop time of 20.5496 on 1 procs for 65 steps with 32 atoms
+
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -247.460020562055  -273.713813242259  -273.740918498854
+  Force two-norm initial, final = 201.60784 9.4927634
+  Force max component initial, final = 188.92406 2.4327308
+  Final line search alpha, max atom move = 0.00022885545 0.0005567437
+  Iterations, force evaluations = 65 65
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.7869e-05 | 7.7869e-05 | 7.7869e-05 |   0.0 |  0.00
+Bond    | 3.531e-06  | 3.531e-06  | 3.531e-06  |   0.0 |  0.00
+Neigh   | 1.3988e-05 | 1.3988e-05 | 1.3988e-05 |   0.0 |  0.00
+Comm    | 0.00014355 | 0.00014355 | 0.00014355 |   0.0 |  0.00
+Output  | 0.00071475 | 0.00071475 | 0.00071475 |   0.0 |  0.00
+Modify  | 20.547     | 20.547     | 20.547     |   0.0 | 99.99
+Other   |            | 0.001683   |            |       |  0.01
+
+Nlocal:             32 ave          32 max          32 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             48 ave          48 max          48 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 48
+Ave neighs/atom = 1.5
+Ave special neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:20
diff --git a/examples/latte/log.13Sep22.latte.multiple.g++.1 b/examples/latte/log.13Sep22.latte.multiple.g++.1
new file mode 100644
index 0000000000..ca32c96e15
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.multiple.g++.1
@@ -0,0 +1,189 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             10
+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 = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -104.95596     -104.95596      48235.442    
+        10   336.53107     -105.96027     -104.95977      97996.851    
+Loop time of 0.334108 on 1 procs for 10 steps with 24 atoms
+
+Performance: 0.646 ns/day, 37.123 hours/ns, 29.930 timesteps/s
+99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.714e-06  | 3.714e-06  | 3.714e-06  |   0.0 |  0.00
+Bond    | 5.02e-07   | 5.02e-07   | 5.02e-07   |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.1209e-05 | 1.1209e-05 | 1.1209e-05 |   0.0 |  0.00
+Output  | 2.3638e-05 | 2.3638e-05 | 2.3638e-05 |   0.0 |  0.01
+Modify  | 0.33404    | 0.33404    | 0.33404    |   0.0 | 99.98
+Other   |            | 2.795e-05  |            |       |  0.01
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             71 ave          71 max          71 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             37 ave          37 max          37 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 37
+Ave neighs/atom = 1.5416667
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# Clear up previus calculation
+
+clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+# simple CH4 molecule with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.ch4
+Reading data file ...
+  triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  5 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             10
+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 = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 20 13 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -23.980353     -23.980353      348.02716    
+        10   19.123149     -23.990297     -23.98041       18.774332    
+Loop time of 0.0121573 on 1 procs for 10 steps with 5 atoms
+
+Performance: 17.767 ns/day, 1.351 hours/ns, 822.549 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    | 1.224e-06  | 1.224e-06  | 1.224e-06  |   0.0 |  0.01
+Bond    | 2.93e-07   | 2.93e-07   | 2.93e-07   |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 3.845e-06  | 3.845e-06  | 3.845e-06  |   0.0 |  0.03
+Output  | 8.633e-06  | 8.633e-06  | 8.633e-06  |   0.0 |  0.07
+Modify  | 0.012132   | 0.012132   | 0.012132   |   0.0 | 99.80
+Other   |            | 1.089e-05  |            |       |  0.09
+
+Nlocal:              5 ave           5 max           5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              7 ave           7 max           7 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             10 ave          10 max          10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 10
+Ave neighs/atom = 2
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/latte/log.13Sep22.latte.sucrose.md.g++.1 b/examples/latte/log.13Sep22.latte.sucrose.md.g++.1
new file mode 100644
index 0000000000..9d3a98b66b
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.sucrose.md.g++.1
@@ -0,0 +1,112 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# simple sucrose model with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.sucrose
+Reading data file ...
+  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  45 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
+Generated 0 of 3 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
+  ghost atom cutoff = 2
+  binsize = 1, bins = 18 19 22
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.93 | 5.93 | 5.93 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -251.26617     -251.26617      16.617233    
+        10   0.025263738   -251.26631     -251.26617      8.0576369    
+        20   0.034232485   -251.26636     -251.26617      1.6672772    
+        30   0.059079585   -251.2665      -251.26617      11.058355    
+        40   0.055499785   -251.26648     -251.26617      14.837599    
+        50   0.058499496   -251.2665      -251.26617      6.7180488    
+        60   0.071094531   -251.26657     -251.26617      6.6131215    
+        70   0.084309398   -251.26665     -251.26617      12.372502    
+        80   0.1089929     -251.26679     -251.26617      8.8352747    
+        90   0.11378255    -251.26681     -251.26617      5.1175071    
+       100   0.13003967    -251.26691     -251.26617      8.2429118    
+Loop time of 14.4456 on 1 procs for 100 steps with 45 atoms
+
+Performance: 0.150 ns/day, 160.507 hours/ns, 6.923 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.5758e-05 | 7.5758e-05 | 7.5758e-05 |   0.0 |  0.00
+Bond    | 6.748e-06  | 6.748e-06  | 6.748e-06  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 9.0137e-05 | 9.0137e-05 | 9.0137e-05 |   0.0 |  0.00
+Output  | 0.00025976 | 0.00025976 | 0.00025976 |   0.0 |  0.00
+Modify  | 14.445     | 14.445     | 14.445     |   0.0 | 99.99
+Other   |            | 0.0005283  |            |       |  0.00
+
+Nlocal:             45 ave          45 max          45 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             59 ave          59 max          59 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 59
+Ave neighs/atom = 1.3111111
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:14
diff --git a/examples/latte/log.13Sep22.latte.water.md.g++.1 b/examples/latte/log.13Sep22.latte.water.md.g++.1
new file mode 100644
index 0000000000..04cc99135c
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.water.md.g++.1
@@ -0,0 +1,112 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# simple water model with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
+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 = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -104.95596     -104.95596      48235.442    
+        10   336.53107     -105.96027     -104.95977      97996.851    
+        20   529.06408     -106.53023     -104.95733      131519.85    
+        30   753.62603     -107.19952     -104.959        49296.66     
+        40   716.65648     -107.08803     -104.95742      28307.121    
+        50   824.04392     -107.40823     -104.95836      102167.59    
+        60   933.56146     -107.73479     -104.95933      92508.517    
+        70   851.18489     -107.48767     -104.95711      13993.262    
+        80   999.8028      -107.93147     -104.95907      36700.736    
+        90   998.77488     -107.9257      -104.95636      107233.54    
+       100   1281.4438     -108.76963     -104.95992      49702.386    
+Loop time of 3.14578 on 1 procs for 100 steps with 24 atoms
+
+Performance: 0.687 ns/day, 34.953 hours/ns, 31.789 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.0818e-05 | 3.0818e-05 | 3.0818e-05 |   0.0 |  0.00
+Bond    | 4.704e-06  | 4.704e-06  | 4.704e-06  |   0.0 |  0.00
+Neigh   | 1.8668e-05 | 1.8668e-05 | 1.8668e-05 |   0.0 |  0.00
+Comm    | 0.00010831 | 0.00010831 | 0.00010831 |   0.0 |  0.00
+Output  | 0.00021087 | 0.00021087 | 0.00021087 |   0.0 |  0.01
+Modify  | 3.1452     | 3.1452     | 3.1452     |   0.0 | 99.98
+Other   |            | 0.0002339  |            |       |  0.01
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             77 ave          77 max          77 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             31 ave          31 max          31 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 31
+Ave neighs/atom = 1.2916667
+Ave special neighs/atom = 0
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/latte/log.13Sep22.latte.water.min.g++.1 b/examples/latte/log.13Sep22.latte.water.min.g++.1
new file mode 100644
index 0000000000..1b1cc59e10
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.water.min.g++.1
@@ -0,0 +1,122 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# simple water model with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# minimization
+
+thermo          10
+
+min_style       fire
+minimize        1.0e-4 1.0e-4 500 500
+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 = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  Parameters for fire: 
+    dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin    integrator halfstepback 
+     0.1        20    1.1      0.5   0.25        0.99   10 0.02 eulerimplicit          yes 
+Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -104.95596     -104.95596      48235.442    
+        10   853.69689     -106.31143     -103.7734       79191.444    
+        20   1112.0893     -107.2723      -103.96607      82675.468    
+        30   1897.6249     -108.36769     -102.72608      71447.508    
+        40   3068.3491     -110.06452     -100.94237      47627.967    
+        50   3.730935      -110.16042     -110.14932      5913.0643    
+        60   28.603141     -110.18885     -110.10381      5778.8586    
+        66   54.717686     -110.21503     -110.05236      5739.5831    
+Loop time of 2.48723 on 1 procs for 66 steps with 24 atoms
+
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -104.955957263186  -110.209885831179  -110.215033825672
+  Force two-norm initial, final = 19.119006 0.51695213
+  Force max component initial, final = 11.775801 0.1663917
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 66 69
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.7159e-05 | 2.7159e-05 | 2.7159e-05 |   0.0 |  0.00
+Bond    | 3.124e-06  | 3.124e-06  | 3.124e-06  |   0.0 |  0.00
+Neigh   | 1.0201e-05 | 1.0201e-05 | 1.0201e-05 |   0.0 |  0.00
+Comm    | 0.000109   | 0.000109   | 0.000109   |   0.0 |  0.00
+Output  | 0.00010568 | 0.00010568 | 0.00010568 |   0.0 |  0.00
+Modify  | 2.4866     | 2.4866     | 2.4866     |   0.0 | 99.98
+Other   |            | 0.0003552  |            |       |  0.01
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             75 ave          75 max          75 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             33 ave          33 max          33 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 33
+Ave neighs/atom = 1.375
+Ave special neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/latte/log.19Sep17.latte.sucrose.md.g++.1 b/examples/latte/log.19Sep17.latte.sucrose.md.g++.1
deleted file mode 100644
index bc8843ef7f..0000000000
--- a/examples/latte/log.19Sep17.latte.sucrose.md.g++.1
+++ /dev/null
@@ -1,406 +0,0 @@
- The log file for latte_lib
- 
- CONTROL{                                          }                                                 
-  
- WARNING: variable JobName= is missing. I will use a default value instead ...
- WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
- WARNING: variable DEBUGON= is missing. I will use a default value instead ...
- WARNING: variable FERMIM= is missing. I will use a default value instead ...
- WARNING: variable CGORLIB= is missing. I will use a default value instead ...
- WARNING: variable NORECS= is missing. I will use a default value instead ...
- WARNING: variable VDWON= is missing. I will use a default value instead ...
- WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
- WARNING: variable LCNON= is missing. I will use a default value instead ...
- WARNING: variable LCNITER= is missing. I will use a default value instead ...
- WARNING: variable MDON= is missing. I will use a default value instead ...
- WARNING: variable PBCON= is missing. I will use a default value instead ...
- WARNING: variable RESTART= is missing. I will use a default value instead ...
- WARNING: variable NGPU= is missing. I will use a default value instead ...
- WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
- WARNING: variable DOSFIT= is missing. I will use a default value instead ...
- WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
- WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
- WARNING: variable QFIT= is missing. I will use a default value instead ...
- WARNING: variable PPFITON= is missing. I will use a default value instead ...
- WARNING: variable ALLFITON= is missing. I will use a default value instead ...
- WARNING: variable PPSTEP= is missing. I will use a default value instead ...
- WARNING: variable BISTEP= is missing. I will use a default value instead ...
- WARNING: variable PP2FIT= is missing. I will use a default value instead ...
- WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
- WARNING: variable PPNMOL= is missing. I will use a default value instead ...
- WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
- WARNING: variable PARREP= is missing. I will use a default value instead ...
- WARNING: variable VERBOSE= is missing. I will use a default value instead ...
- WARNING: variable MIXER= is missing. I will use a default value instead ...
- WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
- WARNING: variable CGTOL= is missing. I will use a default value instead ...
- WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
- WARNING: variable COULACC= is missing. I will use a default value instead ...
- WARNING: variable COULCUT= is missing. I will use a default value instead ...
- WARNING: variable COULR1= is missing. I will use a default value instead ...
- WARNING: variable CHTOL= is missing. I will use a default value instead ...
- WARNING: variable BETA= is missing. I will use a default value instead ...
- WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
- WARNING: variable PPBETA= is missing. I will use a default value instead ...
- WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
- WARNING: variable ER= is missing. I will use a default value instead ...
- WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
-  
-  
- ############### Parameters used for this run ################
-  CONTROL{                                          
-  xControl=           1
-  DEBUGON=           0
-  FERMIM=           6
-  CGORLIB=           1
-  NORECS=           1
-  ENTROPYKIND=           1
-  PPOTON=           1
-  VDWON=           0
-  SPINON=           0
-  ELECTRO=           1
-  ELECMETH=           0
-  MAXSCF=         450
-  MINSP2ITER=          22
-  FULLQCONV=           1
-  QITER=           3
-  ORDERNMOL=           0
-  SPARSEON=           1
-  THRESHOLDON=           1
-  FILLINSTOP=         100
-  BLKSZ=           4
-  MSPARSE=        1500
-  LCNON=           0
-  LCNITER=           4
-  RELAX=           0
-  MAXITER=      100000
-  MDON=           1
-  PBCON=           1
-  RESTART=           0
-  CHARGE=           0
-  XBO=           1
-  XBODISON=           1
-  XBODISORDER=           5
-  NGPU=           2
-  KON=           0
-  COMPFORCE=           1
-  DOSFIT=           0
-  INTS2FIT=           1
-  NFITSTEP=        5000
-  QFIT=           0
-  PPFITON=           0
-  ALLFITON=           0
-  PPSTEP=         500
-  BISTEP=         500
-  PP2FIT=           2
-  BINT2FIT=           6
-  PPNMOL=          10
-  PPNGEOM=         200
-  PARREP=           0
-  VERBOSE=           0
-  MIXER=           0
-  RESTARTLIB=           0
-  CGTOL=   9.9999999747524271E-007
-  KBT=   0.0000000000000000     
-  SPINTOL=   1.0000000000000000E-004
-  ELEC_ETOL=   1.0000000474974513E-003
-  ELEC_QTOL=   1.0000000000000000E-008
-  COULACC=   9.9999999747524271E-007
-  COULCUT=  -500.00000000000000     
-  COULR1=   500.00000000000000     
-  BREAKTOL=   9.9999999999999995E-007
-  QMIX=  0.25000000000000000     
-  SPINMIX=  0.25000000000000000     
-  MDMIX=  0.25000000000000000     
-  NUMTHRESH=   9.9999999999999995E-007
-  CHTOL=   9.9999997764825821E-003
-  SKIN=   1.0000000000000000     
-  RLXFTOL=   9.9999999999999995E-008
-  BETA=   1000.0000000000000     
-  MCSIGMA=  0.20000000298023224     
-  PPBETA=   1000.0000000000000     
-  PPSIGMA=   9.9999997764825821E-003
-  ER=   1.0000000000000000     
-  JobName=MyJob                                                                                               
-  BASISTYPE=NONORTHO                                                                                            
-  SP2CONV=REL                                                                                                 
-  RELAXTYPE=SD                                                                                                  
-  PARAMPATH=./TBparam                                                                                           
-  COORDSFILE=./coords.dat                                                                                        
-  INITIALIZED= F
-  }                                                 
-  
- ./TBparam/electrons.dat
- MDCONTROL{                                        }                                                 
-  
- WARNING: variable RNDIST= is missing. I will use a default value instead ...
- WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
- WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
- WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
- WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
- WARNING: variable RSFREQ= is missing. I will use a default value instead ...
- WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
- WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
- WARNING: variable THERMPER= is missing. I will use a default value instead ...
- WARNING: variable THERMRUN= is missing. I will use a default value instead ...
- WARNING: variable NVTON= is missing. I will use a default value instead ...
- WARNING: variable NPTON= is missing. I will use a default value instead ...
- WARNING: variable AVEPER= is missing. I will use a default value instead ...
- WARNING: variable SEED= is missing. I will use a default value instead ...
- WARNING: variable SHOCKON= is missing. I will use a default value instead ...
- WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
- WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
- WARNING: variable MDADAPT= is missing. I will use a default value instead ...
- WARNING: variable GETHUG= is missing. I will use a default value instead ...
- WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
- WARNING: variable DT= is missing. I will use a default value instead ...
- WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
- WARNING: variable FRICTION= is missing. I will use a default value instead ...
- WARNING: variable PTARGET= is missing. I will use a default value instead ...
- WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
- WARNING: variable USHOCK= is missing. I will use a default value instead ...
- WARNING: variable C0= is missing. I will use a default value instead ...
- WARNING: variable E0= is missing. I will use a default value instead ...
- WARNING: variable V0= is missing. I will use a default value instead ...
- WARNING: variable P0= is missing. I will use a default value instead ...
- WARNING: variable DUMMY= is missing. I will use a default value instead ...
-  
-  
- ############### Parameters used for this run ################
-  MDCONTROL{                                        
-  MAXITER=          -1
-  UDNEIGH=           1
-  DUMPFREQ=         250
-  RSFREQ=         500
-  WRTFREQ=          25
-  TOINITTEMP5=           1
-  THERMPER=         500
-  THERMRUN=       50000
-  NVTON=           0
-  NPTON=           0
-  AVEPER=        1000
-  SEED=          54
-  SHOCKON=           0
-  SHOCKSTART=      100000
-  SHOCKDIR=           1
-  MDADAPT=           0
-  GETHUG=           0
-  RSLEVEL=           0
-  DT=  0.25000000000000000     
-  TEMPERATURE=   300.00000000000000     
-  FRICTION=   1000.0000000000000     
-  PTARGET=   0.0000000000000000     
-  UPARTICLE=   500.00000000000000     
-  USHOCK=  -4590.0000000000000     
-  C0=   1300.0000000000000     
-  E0=  -795.72497558593750     
-  V0=   896.98486328125000     
-  P0=   8.3149001002311707E-002
-  RNDIST=GAUSSIAN                                                                                            
-  SEEDINIT=UNIFORM                                                                                             
-  NPTTYPE=ISO                                                                                                 
-  DUMMY= F
-  }                                                 
-  
- LIBCALLS           0
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14958682134301        13.848772166382796        0.0000000000000000        3.9653762812719782     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14804481054080        13.847240065975685        0.0000000000000000        3.9654039257311324     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13895477239572        13.838224210058369        0.0000000000000000        3.9655551214573213     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13112695791978        13.830470890853416        0.0000000000000000        3.9656594331001127     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12875304084571        13.828116721514562        0.0000000000000000        3.9656820468287637     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12480303363179        13.824183432931337        0.0000000000000000        3.9656988576578489     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12334906554690        13.822721254684298        0.0000000000000000        3.9656905013961525     
- LIBCALLS          16
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12230649281338        13.821656427050725        0.0000000000000000        3.9656697961568699     
- LIBCALLS          17
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12170820445976        13.821020251989051        0.0000000000000000        3.9656362957330207     
- LIBCALLS          18
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12157378544725        13.820831478957400        0.0000000000000000        3.9655899465557289     
- LIBCALLS          19
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12190902409918        13.821095885466233        0.0000000000000000        3.9655310732858191     
- LIBCALLS          20
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12270578464654        13.821806190548854        0.0000000000000000        3.9654603894825375     
- LIBCALLS          21
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12394226924755        13.822942298269552        0.0000000000000000        3.9653789701528157     
- LIBCALLS          22
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12558369933174        13.824471866833779        0.0000000000000000        3.9652882392864672     
- LIBCALLS          23
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12758334335854        13.826351196916939        0.0000000000000000        3.9651899208403507     
- LIBCALLS          24
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12988392857540        13.828526429544008        0.0000000000000000        3.9650859962581815     
- LIBCALLS          25
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13241933900565        13.830935038404082        0.0000000000000000        3.9649786471076300     
- LIBCALLS          26
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13511663668885        13.833507593821677        0.0000000000000000        3.9648702062183578     
- LIBCALLS          27
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13789821166085        13.836169765592846        0.0000000000000000        3.9647630647732250     
- LIBCALLS          28
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14068416314257        13.838844520440762        0.0000000000000000        3.9646596094056243     
- LIBCALLS          29
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14339478125902        13.841454456993119        0.0000000000000000        3.9645621614306648     
- LIBCALLS          30
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14595299166797        13.843924209084781        0.0000000000000000        3.9644728862209537     
- LIBCALLS          31
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14828672908391        13.846182838096166        0.0000000000000000        3.9643937231592781     
- LIBCALLS          32
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15033121417270        13.848166127650318        0.0000000000000000        3.9643263326484774     
- LIBCALLS          33
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15203097820654        13.849818691045462        0.0000000000000000        3.9642720350529470     
- LIBCALLS          34
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15334158494318        13.851095804201121        0.0000000000000000        3.9642317563508436     
- LIBCALLS          35
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15423101277941        13.851964884709183        0.0000000000000000        3.9642060118064197     
- LIBCALLS          36
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15468060067406        13.852406550643760        0.0000000000000000        3.9641948735126151     
- LIBCALLS          37
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15468556770435        13.852415210893483        0.0000000000000000        3.9641979705462513     
- LIBCALLS          38
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15425506702360        13.851999160128511        0.0000000000000000        3.9642145018322728     
- LIBCALLS          39
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15341177086162        13.851180175004831        0.0000000000000000        3.9642432622019754     
- LIBCALLS          40
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15219100341108        13.849992631968849        0.0000000000000000        3.9642826797086155     
- LIBCALLS          41
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15063948253476        13.848482189284203        0.0000000000000000        3.9643308764467280     
- LIBCALLS          42
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14881366363778        13.846704095034502        0.0000000000000000        3.9643857194231229     
- LIBCALLS          43
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14677783841711        13.844721197666447        0.0000000000000000        3.9644449063996254     
- LIBCALLS          44
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14460195130079        13.842601745208173        0.0000000000000000        3.9645060327113080     
- LIBCALLS          45
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14235930197236        13.840417063344470        0.0000000000000000        3.9645666751650537     
- LIBCALLS          46
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14012416839108        13.838239201362184        0.0000000000000000        3.9646244709241216     
- LIBCALLS          47
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13796944534135        13.836138629087953        0.0000000000000000        3.9646771958199687     
- LIBCALLS          48
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13596436459642        13.834182058508610        0.0000000000000000        3.9647228360374207     
- LIBCALLS          49
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13417236277201        13.832430452024822        0.0000000000000000        3.9647596471475066     
- LIBCALLS          50
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13264918465853        13.830937266579358        0.0000000000000000        3.9647862263274365     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13144121811348        13.829746970164395        0.0000000000000000        3.9648015300858930     
- LIBCALLS          52
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13058418584075        13.828893856279002        0.0000000000000000        3.9648049379175174     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13010212355317        13.828401171909800        0.0000000000000000        3.9647962482159476     
- LIBCALLS          54
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13000675986638        13.828280567696357        0.0000000000000000        3.9647757005033171     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13029725443062        13.828531873218640        0.0000000000000000        3.9647439679967813     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13096031859556        13.829143196581525        0.0000000000000000        3.9647021412055241     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13197071275096        13.830091344339912        0.0000000000000000        3.9646517009757813     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13329208290526        13.831342554670950        0.0000000000000000        3.9645944691057076     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13487817952188        13.832853532802908        0.0000000000000000        3.9645325717081379     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13667431785007        13.834572772174083        0.0000000000000000        3.9644683636269380     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13861917436014        13.836442137716100        0.0000000000000000        3.9644043716683206     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14064674344610        13.838398678492441        0.0000000000000000        3.9643432117931376     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14268847880851        13.840376626541268        0.0000000000000000        3.9642875107994442     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14467552446979        13.842309527587247        0.0000000000000000        3.9642398279114381     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14654097615647        13.844132438475109        0.0000000000000000        3.9642025589783412     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14822207995957        13.845784117078871        0.0000000000000000        3.9641778771678413     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14966231911774        13.847209123749478        0.0000000000000000        3.9641676470155103     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15081329445576        13.848359751049152        0.0000000000000000        3.9641733618391299     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15163634076458        13.849197700537186        0.0000000000000000        3.9641960937768981     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15210380659516        13.849695432596437        0.0000000000000000        3.9642364336978391     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15219997215792        13.849837127658775        0.0000000000000000        3.9642944914660605     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15192153900722        13.849619213627008        0.0000000000000000        3.9643698667021590     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15028974592457        13.848151458176057        0.0000000000000000        3.9645684873567908     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14899032381624        13.846954040343237        0.0000000000000000        3.9646885325372980     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14563684020112        13.843838588134755        0.0000000000000000        3.9649591055666282     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14369246883172        13.842026744273829        0.0000000000000000        3.9651043223068876     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14165219754119        13.840124957235691        0.0000000000000000        3.9652522794782556     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13958181195608        13.838196181062383        0.0000000000000000        3.9653999492835532     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13754757713065        13.836303471774007        0.0000000000000000        3.9655443071963385     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13561405478509        13.834507896249461        0.0000000000000000        3.9656824354232736     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13384198639028        13.832866571528193        0.0000000000000000        3.9658115908515681     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13000526350720        13.829344440260281        0.0000000000000000        3.9661220782532145     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12934661713206        13.828755299191645        0.0000000000000000        3.9661940662588862     
- LIBCALLS          88
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12903595764971        13.828493364127572        0.0000000000000000        3.9662484623936765     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12907904533250        13.828563786156602        0.0000000000000000        3.9662848954537067     
- LIBCALLS          90
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12946994320248        13.828960955791626        0.0000000000000000        3.9663034756730777     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13019123489619        13.829668684955367        0.0000000000000000        3.9663048073711558     
- LIBCALLS          92
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13121457766835        13.830660675785223        0.0000000000000000        3.9662899643566578     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14270555407057        13.841697390518378        0.0000000000000000        3.9659015537535014     
- LIBCALLS         100
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14423615166146        13.843167378892108        0.0000000000000000        3.9658364191978137     
diff --git a/examples/latte/log.19Sep17.latte.water.md.g++.1 b/examples/latte/log.19Sep17.latte.water.md.g++.1
deleted file mode 100644
index f4603f5963..0000000000
--- a/examples/latte/log.19Sep17.latte.water.md.g++.1
+++ /dev/null
@@ -1,406 +0,0 @@
- The log file for latte_lib
- 
- CONTROL{                                          }                                                 
-  
- WARNING: variable JobName= is missing. I will use a default value instead ...
- WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
- WARNING: variable DEBUGON= is missing. I will use a default value instead ...
- WARNING: variable FERMIM= is missing. I will use a default value instead ...
- WARNING: variable CGORLIB= is missing. I will use a default value instead ...
- WARNING: variable NORECS= is missing. I will use a default value instead ...
- WARNING: variable VDWON= is missing. I will use a default value instead ...
- WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
- WARNING: variable LCNON= is missing. I will use a default value instead ...
- WARNING: variable LCNITER= is missing. I will use a default value instead ...
- WARNING: variable MDON= is missing. I will use a default value instead ...
- WARNING: variable PBCON= is missing. I will use a default value instead ...
- WARNING: variable RESTART= is missing. I will use a default value instead ...
- WARNING: variable NGPU= is missing. I will use a default value instead ...
- WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
- WARNING: variable DOSFIT= is missing. I will use a default value instead ...
- WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
- WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
- WARNING: variable QFIT= is missing. I will use a default value instead ...
- WARNING: variable PPFITON= is missing. I will use a default value instead ...
- WARNING: variable ALLFITON= is missing. I will use a default value instead ...
- WARNING: variable PPSTEP= is missing. I will use a default value instead ...
- WARNING: variable BISTEP= is missing. I will use a default value instead ...
- WARNING: variable PP2FIT= is missing. I will use a default value instead ...
- WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
- WARNING: variable PPNMOL= is missing. I will use a default value instead ...
- WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
- WARNING: variable PARREP= is missing. I will use a default value instead ...
- WARNING: variable VERBOSE= is missing. I will use a default value instead ...
- WARNING: variable MIXER= is missing. I will use a default value instead ...
- WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
- WARNING: variable CGTOL= is missing. I will use a default value instead ...
- WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
- WARNING: variable COULACC= is missing. I will use a default value instead ...
- WARNING: variable COULCUT= is missing. I will use a default value instead ...
- WARNING: variable COULR1= is missing. I will use a default value instead ...
- WARNING: variable CHTOL= is missing. I will use a default value instead ...
- WARNING: variable BETA= is missing. I will use a default value instead ...
- WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
- WARNING: variable PPBETA= is missing. I will use a default value instead ...
- WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
- WARNING: variable ER= is missing. I will use a default value instead ...
- WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
-  
-  
- ############### Parameters used for this run ################
-  CONTROL{                                          
-  xControl=           1
-  DEBUGON=           0
-  FERMIM=           6
-  CGORLIB=           1
-  NORECS=           1
-  ENTROPYKIND=           1
-  PPOTON=           1
-  VDWON=           0
-  SPINON=           0
-  ELECTRO=           1
-  ELECMETH=           0
-  MAXSCF=         450
-  MINSP2ITER=          22
-  FULLQCONV=           1
-  QITER=           3
-  ORDERNMOL=           0
-  SPARSEON=           1
-  THRESHOLDON=           1
-  FILLINSTOP=         100
-  BLKSZ=           4
-  MSPARSE=        1500
-  LCNON=           0
-  LCNITER=           4
-  RELAX=           0
-  MAXITER=      100000
-  MDON=           1
-  PBCON=           1
-  RESTART=           0
-  CHARGE=           0
-  XBO=           1
-  XBODISON=           1
-  XBODISORDER=           5
-  NGPU=           2
-  KON=           0
-  COMPFORCE=           1
-  DOSFIT=           0
-  INTS2FIT=           1
-  NFITSTEP=        5000
-  QFIT=           0
-  PPFITON=           0
-  ALLFITON=           0
-  PPSTEP=         500
-  BISTEP=         500
-  PP2FIT=           2
-  BINT2FIT=           6
-  PPNMOL=          10
-  PPNGEOM=         200
-  PARREP=           0
-  VERBOSE=           0
-  MIXER=           0
-  RESTARTLIB=           0
-  CGTOL=   9.9999999747524271E-007
-  KBT=   0.0000000000000000     
-  SPINTOL=   1.0000000000000000E-004
-  ELEC_ETOL=   1.0000000474974513E-003
-  ELEC_QTOL=   1.0000000000000000E-008
-  COULACC=   9.9999999747524271E-007
-  COULCUT=  -500.00000000000000     
-  COULR1=   500.00000000000000     
-  BREAKTOL=   9.9999999999999995E-007
-  QMIX=  0.25000000000000000     
-  SPINMIX=  0.25000000000000000     
-  MDMIX=  0.25000000000000000     
-  NUMTHRESH=   9.9999999999999995E-007
-  CHTOL=   9.9999997764825821E-003
-  SKIN=   1.0000000000000000     
-  RLXFTOL=   9.9999999999999995E-008
-  BETA=   1000.0000000000000     
-  MCSIGMA=  0.20000000298023224     
-  PPBETA=   1000.0000000000000     
-  PPSIGMA=   9.9999997764825821E-003
-  ER=   1.0000000000000000     
-  JobName=MyJob                                                                                               
-  BASISTYPE=NONORTHO                                                                                            
-  SP2CONV=REL                                                                                                 
-  RELAXTYPE=SD                                                                                                  
-  PARAMPATH=./TBparam                                                                                           
-  COORDSFILE=./coords.dat                                                                                        
-  INITIALIZED= F
-  }                                                 
-  
- ./TBparam/electrons.dat
- MDCONTROL{                                        }                                                 
-  
- WARNING: variable RNDIST= is missing. I will use a default value instead ...
- WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
- WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
- WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
- WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
- WARNING: variable RSFREQ= is missing. I will use a default value instead ...
- WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
- WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
- WARNING: variable THERMPER= is missing. I will use a default value instead ...
- WARNING: variable THERMRUN= is missing. I will use a default value instead ...
- WARNING: variable NVTON= is missing. I will use a default value instead ...
- WARNING: variable NPTON= is missing. I will use a default value instead ...
- WARNING: variable AVEPER= is missing. I will use a default value instead ...
- WARNING: variable SEED= is missing. I will use a default value instead ...
- WARNING: variable SHOCKON= is missing. I will use a default value instead ...
- WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
- WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
- WARNING: variable MDADAPT= is missing. I will use a default value instead ...
- WARNING: variable GETHUG= is missing. I will use a default value instead ...
- WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
- WARNING: variable DT= is missing. I will use a default value instead ...
- WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
- WARNING: variable FRICTION= is missing. I will use a default value instead ...
- WARNING: variable PTARGET= is missing. I will use a default value instead ...
- WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
- WARNING: variable USHOCK= is missing. I will use a default value instead ...
- WARNING: variable C0= is missing. I will use a default value instead ...
- WARNING: variable E0= is missing. I will use a default value instead ...
- WARNING: variable V0= is missing. I will use a default value instead ...
- WARNING: variable P0= is missing. I will use a default value instead ...
- WARNING: variable DUMMY= is missing. I will use a default value instead ...
-  
-  
- ############### Parameters used for this run ################
-  MDCONTROL{                                        
-  MAXITER=          -1
-  UDNEIGH=           1
-  DUMPFREQ=         250
-  RSFREQ=         500
-  WRTFREQ=          25
-  TOINITTEMP5=           1
-  THERMPER=         500
-  THERMRUN=       50000
-  NVTON=           0
-  NPTON=           0
-  AVEPER=        1000
-  SEED=          54
-  SHOCKON=           0
-  SHOCKSTART=      100000
-  SHOCKDIR=           1
-  MDADAPT=           0
-  GETHUG=           0
-  RSLEVEL=           0
-  DT=  0.25000000000000000     
-  TEMPERATURE=   300.00000000000000     
-  FRICTION=   1000.0000000000000     
-  PTARGET=   0.0000000000000000     
-  UPARTICLE=   500.00000000000000     
-  USHOCK=  -4590.0000000000000     
-  C0=   1300.0000000000000     
-  E0=  -795.72497558593750     
-  V0=   896.98486328125000     
-  P0=   8.3149001002311707E-002
-  RNDIST=GAUSSIAN                                                                                            
-  SEEDINIT=UNIFORM                                                                                             
-  NPTTYPE=ISO                                                                                                 
-  DUMMY= F
-  }                                                 
-  
- LIBCALLS           0
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -110.94281402417451        9.3197859655447317        0.0000000000000000        3.3331152608769714     
- LIBCALLS           1
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -111.00875524736128        9.3653691493930946        0.0000000000000000        3.3307590218500454     
- LIBCALLS           2
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -111.20542679804305        9.5022104076319209        0.0000000000000000        3.3237269236958826     
- LIBCALLS           3
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -111.52938059528239        9.7304811436977623        0.0000000000000000        3.3121168872278743     
- LIBCALLS           4
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -111.97463249071366        10.050121693432235        0.0000000000000000        3.2961492065207088     
- LIBCALLS           5
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.53270518796754        10.460328095449432        0.0000000000000000        3.2761112890303719     
- LIBCALLS           6
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.19233973551384        10.958848347453728        0.0000000000000000        3.2524094948032394     
- LIBCALLS           7
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.93936061504219        11.541120618354967        0.0000000000000000        3.2255715906285793     
- LIBCALLS           8
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.75657630591589        12.199315594286325        0.0000000000000000        3.1962412869596100     
- LIBCALLS           9
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.62363727592754        12.921383532128770        0.0000000000000000        3.1652236023838971     
- LIBCALLS          10
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.51738028417616        13.690253224922545        0.0000000000000000        3.1333864449223818     
- LIBCALLS          11
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.41167836078414        14.483370804317431        0.0000000000000000        3.1018474945925432     
- LIBCALLS          12
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.27888830961329        15.272791625586624        0.0000000000000000        3.0716022180609772     
- LIBCALLS          13
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.09006809777934        16.026020995592610        0.0000000000000000        3.0437832241644842     
- LIBCALLS          14
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.81665859965702        16.707725410478066        0.0000000000000000        3.0194382402972129     
- LIBCALLS          15
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.43171665196000        17.282293509806884        0.0000000000000000        2.9995944159949395     
- LIBCALLS          16
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.91202932933264        17.717025741135480        0.0000000000000000        2.9850159611897484     
- LIBCALLS          17
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.23935305628714        17.985521384886379        0.0000000000000000        2.9763132734231292     
- LIBCALLS          18
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.40195013006486        18.070687763205626        0.0000000000000000        2.9738279411203812     
- LIBCALLS          19
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.39540873020161        17.966785565900089        0.0000000000000000        2.9776410698341418     
- LIBCALLS          20
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.22299732491055        17.680085363043698        0.0000000000000000        2.9875419962840417     
- LIBCALLS          21
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.89520311723561        17.228004261852682        0.0000000000000000        3.0030824758482719     
- LIBCALLS          22
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.42892991839108        16.636927104987372        0.0000000000000000        3.0235548851138652     
- LIBCALLS          23
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.84603562384113        15.939176953031323        0.0000000000000000        3.0480682132279808     
- LIBCALLS          24
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.17151378155378        15.169713318754383        0.0000000000000000        3.0757033760823562     
- LIBCALLS          25
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.43237009319661        14.363090728730079        0.0000000000000000        3.1053593079625457     
- LIBCALLS          26
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.65587959220025        13.551051330611342        0.0000000000000000        3.1359367589132958     
- LIBCALLS          27
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.86794783202731        12.760928656005802        0.0000000000000000        3.1665525874091585     
- LIBCALLS          28
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.09314111752745        12.014864684105008        0.0000000000000000        3.1962157162544820     
- LIBCALLS          29
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.35329645548983        11.329720850249741        0.0000000000000000        3.2241713466126849     
- LIBCALLS          30
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.66766945168203        10.717501941208962        0.0000000000000000        3.2497326120829619     
- LIBCALLS          31
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.05267853351812        10.186102377105355        0.0000000000000000        3.2723439005172468     
- LIBCALLS          32
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.52195471723405        9.7402032028335377        0.0000000000000000        3.2915777178346559     
- LIBCALLS          33
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.08654808143162        9.3821857555240076        0.0000000000000000        3.3070881064986164     
- LIBCALLS          34
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.75494140290169        9.1129669843369658        0.0000000000000000        3.3186769594405297     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.96490300473705        8.8325758589074610        0.0000000000000000        3.2856373346184280     
- LIBCALLS          73
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.93101384064629        8.8018792766284140        0.0000000000000000        3.2893376450243901     
- LIBCALLS          74
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.01657988020818        8.8609123616606951        0.0000000000000000        3.2887786713823335     
- LIBCALLS          75
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.22122702505257        9.0105808374276855        0.0000000000000000        3.2838806809960044     
- LIBCALLS          76
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.54255812607462        9.2518619694254909        0.0000000000000000        3.2746170980725564     
- LIBCALLS          77
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.97595003796289        9.5854566564348804        0.0000000000000000        3.2610495238703536     
- LIBCALLS          78
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.51445216471619        10.011242264155852        0.0000000000000000        3.2433103887056101     
- LIBCALLS          79
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.14835871057100        10.527538366743359        0.0000000000000000        3.2217018278255036     
- LIBCALLS          80
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.86512618816471        11.130220642932718        0.0000000000000000        3.1966546818138903     
- LIBCALLS          81
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.64916580084807        11.811746817430592        0.0000000000000000        3.1687509169099037     
- LIBCALLS          82
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.48162972769103        12.560201275368994        0.0000000000000000        3.1387793445426220     
- LIBCALLS          83
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.34080112521505        13.358507776606700        0.0000000000000000        3.1076005013428842     
- LIBCALLS          84
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.20206255799097        14.183999576696523        0.0000000000000000        3.0762625451098367     
- LIBCALLS          85
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.03875955947012        15.008549885925623        0.0000000000000000        3.0458557745855401     
- LIBCALLS          86
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.82281065648482        15.799445052997022        0.0000000000000000        3.0175902569508040     
- LIBCALLS          87
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.52638053902615        16.521105731022047        0.0000000000000000        2.9925661691795984     
- LIBCALLS          88
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.12297505178334        17.137613862262167        0.0000000000000000        2.9718740800190462     
- LIBCALLS          89
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.58954501498538        17.615819283155187        0.0000000000000000        2.9563457612376758     
- LIBCALLS          90
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.90768650775293        17.928615619513138        0.0000000000000000        2.9466637669908935     
- LIBCALLS          91
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -123.06510359278838        18.057846294334183        0.0000000000000000        2.9432773288779130     
- LIBCALLS          92
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -123.05653995529889        17.996310208253615        0.0000000000000000        2.9463730237128352     
- LIBCALLS          93
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.88443709725219        17.748486968230267        0.0000000000000000        2.9557418006906766     
- LIBCALLS          94
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.55804625906457        17.329857520510558        0.0000000000000000        2.9710497340098647     
- LIBCALLS          95
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.09316916859144        16.764989519228550        0.0000000000000000        2.9916333369114647     
- LIBCALLS          96
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.51050736457847        16.084787212290774        0.0000000000000000        3.0167038701280053     
- LIBCALLS          97
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.83475656442954        15.323405512114466        0.0000000000000000        3.0451593241515909     
- LIBCALLS          98
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.09218577985371        14.515310319889227        0.0000000000000000        3.0759929793994090     
- LIBCALLS          99
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.30969482099719        13.692843612811791        0.0000000000000000        3.1081426979179545     
- LIBCALLS         100
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.51358261827596        12.884492109393644        0.0000000000000000        3.1405428597121636     
diff --git a/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1 b/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1
deleted file mode 100644
index 3a37136fd3..0000000000
--- a/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1
+++ /dev/null
@@ -1,170 +0,0 @@
-LAMMPS (11 May 2018)
-# Simple water model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.graphene.boxrel
-  triclinic box = (0 0 0) to (10 8 20) with tilt (4.89859e-16 1.22465e-15 1.22465e-15)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes
-
-timestep        0.00025
-
-fix 1 all box/relax iso 0.0 vmax 0.001
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom   etotal
-
-# minimization
-
-thermo          1
-fix 3 all print 1 "Total Energy ="
-min_style cg
-min_modify dmax 0.1
-min_modify line quadratic
-minimize        1.0e-4 1.0e-4 10000 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2
-  ghost atom cutoff = 2
-  binsize = 1, bins = 11 9 20
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton/tri
-      stencil: half/bin/3d/newton/tri
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.779 | 6.779 | 6.779 Mbytes
-TotEng 
-  -247.46002 
-  -247.67224 
-  -247.87937 
-  -248.08148 
-  -248.27865 
-  -248.47096 
-  -248.65851 
-  -248.84137 
-  -249.01964 
-  -249.19342 
-  -249.36281 
-  -249.52791 
-  -249.68883 
-   -249.8457 
-  -249.99865 
-   -250.1478 
-  -250.29332 
-  -250.43535 
-  -250.57409 
-  -250.70972 
-  -250.84247 
-  -250.97258 
-  -251.10035 
-   -251.2261 
-  -251.35021 
-  -251.47314 
-  -251.59543 
-  -251.71776 
-  -251.84096 
-   -251.9661 
-  -252.09459 
-  -252.22833 
-  -252.37003 
-  -252.52371 
-  -252.69578 
-  -252.89752 
-  -253.15197 
-  -253.52044 
-  -254.31418 
-   -255.6175 
-   -256.8162 
-   -258.1227 
-  -259.38401 
-  -260.74831 
-  -262.03991 
-   -263.5463 
-  -264.70486 
-  -267.69144 
-  -267.88682 
-  -269.03519 
-  -270.60187 
-  -270.65382 
-  -270.74279 
-  -271.55883 
-  -271.81248 
-  -271.87529 
-  -273.01494 
-  -273.23948 
-  -273.28719 
-  -273.35272 
-  -273.41591 
-  -273.46274 
-  -273.54755 
-  -273.58318 
-  -273.73111 
-  -273.75754 
-Loop time of 39.4155 on 1 procs for 65 steps with 32 atoms
-
-1582.4% CPU use with 1 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -247.460020579     -273.731112592     -273.757543461
-  Force two-norm initial, final = 201.608 9.43485
-  Force max component initial, final = 188.924 2.41297
-  Final line search alpha, max atom move = 0.000223273 0.00053875
-  Iterations, force evaluations = 65 65
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.00012159 | 0.00012159 | 0.00012159 |   0.0 |  0.00
-Bond    | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
-Neigh   | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
-Comm    | 0.00026107 | 0.00026107 | 0.00026107 |   0.0 |  0.00
-Output  | 0.0013342  | 0.0013342  | 0.0013342  |   0.0 |  0.00
-Modify  | 39.412     | 39.412     | 39.412     |   0.0 | 99.99
-Other   |            | 0.00127    |            |       |  0.00
-
-Nlocal:    32 ave 32 max 32 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    100 ave 100 max 100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    48 ave 48 max 48 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 48
-Ave neighs/atom = 1.5
-Ave special neighs/atom = 0
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:00:40
diff --git a/examples/latte/log.21Jun18.latte.sucrose.g++.1 b/examples/latte/log.21Jun18.latte.sucrose.g++.1
deleted file mode 100644
index cb4526587c..0000000000
--- a/examples/latte/log.21Jun18.latte.sucrose.g++.1
+++ /dev/null
@@ -1,103 +0,0 @@
-LAMMPS (11 May 2018)
-# simple sucrose model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.sucrose
-  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  45 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# dynamics
-
-thermo          10
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2
-  ghost atom cutoff = 2
-  binsize = 1, bins = 18 19 22
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 0.5064 | 0.5064 | 0.5064 Mbytes
-Step Temp PotEng TotEng Press 
-       0            0   -251.26617   -251.26617    16.617234 
-      10  0.025263709   -251.26631   -251.26617    8.0576708 
-      20  0.034232467   -251.26636   -251.26617    1.6673442 
-      30  0.059079556    -251.2665   -251.26617    11.058458 
-      40  0.055499766   -251.26648   -251.26617    14.837775 
-      50  0.058499509    -251.2665   -251.26617    6.7183113 
-      60  0.071094535   -251.26657   -251.26617    6.6133687 
-      70  0.084309439   -251.26665   -251.26617    12.372721 
-      80    0.1089929   -251.26679   -251.26617    8.8355516 
-      90   0.11378257   -251.26681   -251.26617    5.1177922 
-     100   0.13003966   -251.26691   -251.26617    8.2431185 
-Loop time of 27.8386 on 1 procs for 100 steps with 45 atoms
-
-Performance: 0.078 ns/day, 309.318 hours/ns, 3.592 timesteps/s
-1799.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 |   0.0 |  0.00
-Bond    | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00016689 | 0.00016689 | 0.00016689 |   0.0 |  0.00
-Output  | 0.00032401 | 0.00032401 | 0.00032401 |   0.0 |  0.00
-Modify  | 27.837     | 27.837     | 27.837     |   0.0 |100.00
-Other   |            | 0.0005403  |            |       |  0.00
-
-Nlocal:    45 ave 45 max 45 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    59 ave 59 max 59 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 59
-Ave neighs/atom = 1.31111
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:28
diff --git a/examples/latte/log.21Jun18.latte.water.g++.1 b/examples/latte/log.21Jun18.latte.water.g++.1
deleted file mode 100644
index 0decce1f98..0000000000
--- a/examples/latte/log.21Jun18.latte.water.g++.1
+++ /dev/null
@@ -1,103 +0,0 @@
-LAMMPS (11 May 2018)
-# simple water model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.water
-  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  24 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# dynamics
-
-thermo          10
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2
-  ghost atom cutoff = 2
-  binsize = 1, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
-Step Temp PotEng TotEng Press 
-       0            0   -104.95594   -104.95594    48236.006 
-      10     336.5303   -105.96026   -104.95976    97997.303 
-      20    529.06385   -106.53021   -104.95731    131520.49 
-      30    753.62616    -107.1995   -104.95898    49297.371 
-      40     716.6565   -107.08802   -104.95741    28307.272 
-      50    824.04417   -107.40822   -104.95835    102167.48 
-      60    933.56056   -107.73478   -104.95932    92508.792 
-      70    851.18518   -107.48766   -104.95711     13993.28 
-      80    999.80265   -107.93146   -104.95906    36700.417 
-      90    998.77707   -107.92569   -104.95634     107233.7 
-     100    1281.4446   -108.76961   -104.95989    49703.193 
-Loop time of 10.6388 on 1 procs for 100 steps with 24 atoms
-
-Performance: 0.203 ns/day, 118.209 hours/ns, 9.400 timesteps/s
-6459.7% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 |   0.0 |  0.00
-Bond    | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 |   0.0 |  0.00
-Neigh   | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
-Comm    | 0.00031829 | 0.00031829 | 0.00031829 |   0.0 |  0.00
-Output  | 0.00032401 | 0.00032401 | 0.00032401 |   0.0 |  0.00
-Modify  | 10.637     | 10.637     | 10.637     |   0.0 | 99.99
-Other   |            | 0.00052    |            |       |  0.00
-
-Nlocal:    24 ave 24 max 24 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    77 ave 77 max 77 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    31 ave 31 max 31 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 31
-Ave neighs/atom = 1.29167
-Ave special neighs/atom = 0
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:10
diff --git a/examples/latte/log.21Jun18.latte.water.min.g++.1 b/examples/latte/log.21Jun18.latte.water.min.g++.1
deleted file mode 100644
index 1c8921fd60..0000000000
--- a/examples/latte/log.21Jun18.latte.water.min.g++.1
+++ /dev/null
@@ -1,108 +0,0 @@
-LAMMPS (11 May 2018)
-# simple water model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.water
-  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  24 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# minimization
-
-thermo          10
-
-min_style       fire
-minimize        1.0e-4 1.0e-4 500 500
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2
-  ghost atom cutoff = 2
-  binsize = 1, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
-Step Temp PotEng TotEng Press 
-       0            0   -104.95594   -104.95594    48236.006 
-      10     349.4534   -105.50948   -104.47056    62157.729 
-      20    1253.6636   -107.00863   -103.28151    116456.71 
-      30    134.64051   -107.56155   -107.16127    59864.196 
-      40    2.4044989    -108.1527   -108.14556    32695.648 
-      47    137.26885   -108.30413   -107.89603    60177.442 
-Loop time of 6.42677 on 1 procs for 47 steps with 24 atoms
-
-6481.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -104.955944301     -108.302982895     -108.304126127
-  Force two-norm initial, final = 19.119 3.44609
-  Force max component initial, final = 11.7758 1.3408
-  Final line search alpha, max atom move = 0 0
-  Iterations, force evaluations = 47 47
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 |   0.0 |  0.00
-Bond    | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00014353 | 0.00014353 | 0.00014353 |   0.0 |  0.00
-Output  | 0.00012302 | 0.00012302 | 0.00012302 |   0.0 |  0.00
-Modify  | 6.426      | 6.426      | 6.426      |   0.0 | 99.99
-Other   |            | 0.0004699  |            |       |  0.01
-
-Nlocal:    24 ave 24 max 24 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    71 ave 71 max 71 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    37 ave 37 max 37 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 37
-Ave neighs/atom = 1.54167
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:06
diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h
index 80414c9873..5e2444b4d1 100644
--- a/lib/gpu/geryon/nvd_device.h
+++ b/lib/gpu/geryon/nvd_device.h
@@ -316,6 +316,9 @@ class UCL_Device {
   std::vector<CUstream> _cq;
   CUdevice _cu_device;
   CUcontext _context;
+#if GERYON_NVD_PRIMARY_CONTEXT
+  CUcontext _old_context;
+#endif
 };
 
 // Grabs the properties for all devices
@@ -391,8 +394,14 @@ int UCL_Device::set_platform(const int pid) {
 int UCL_Device::set(int num) {
   clear();
   _device=_properties[num].device_id;
+#if GERYON_NVD_PRIMARY_CONTEXT
+  CU_SAFE_CALL_NS(cuCtxGetCurrent(&_old_context));
+  CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device));
+  CUresult err=cuDevicePrimaryCtxRetain(&_context,_cu_device);
+#else
   CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device));
   CUresult err=cuCtxCreate(&_context,0,_cu_device);
+#endif
   if (err!=CUDA_SUCCESS) {
     #ifndef UCL_NO_EXIT
     std::cerr << "UCL Error: Could not access accelerator number " << num
@@ -401,13 +410,23 @@ int UCL_Device::set(int num) {
     #endif
     return UCL_ERROR;
   }
+#if GERYON_NVD_PRIMARY_CONTEXT
+  if (_context != _old_context) {
+    CU_SAFE_CALL_NS(cuCtxSetCurrent(_context));
+  }
+#endif
   return UCL_SUCCESS;
 }
 
 void UCL_Device::clear() {
   if (_device>-1) {
     for (int i=1; i<num_queues(); i++) pop_command_queue();
-    cuCtxDestroy(_context);
+#if GERYON_NVD_PRIMARY_CONTEXT
+    CU_SAFE_CALL_NS(cuCtxSetCurrent(_old_context));
+    CU_SAFE_CALL_NS(cuDevicePrimaryCtxRelease(_cu_device));
+#else
+    cuCtxDestroy(_context));
+#endif
   }
   _device=-1;
 }
diff --git a/lib/gpu/geryon/nvd_macros.h b/lib/gpu/geryon/nvd_macros.h
index 5c1f7f25d5..ac2e6cc682 100644
--- a/lib/gpu/geryon/nvd_macros.h
+++ b/lib/gpu/geryon/nvd_macros.h
@@ -7,6 +7,13 @@
 
 #define CUDA_INT_TYPE size_t
 
+// Use the primary context for GPU access to enable compatibility with tools
+// like OpenMPI accessing the GPU through the runtime interface.
+// Set to 0 to revert to old behavior
+#ifndef GERYON_NVD_PRIMARY_CONTEXT
+#define GERYON_NVD_PRIMARY_CONTEXT 1
+#endif
+
 #ifdef MPI_GERYON
 #include "mpi.h"
 #define NVD_GERYON_EXIT do {                                               \
diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py
index 0dbc4d03cf..1ef6a515da 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -32,12 +32,12 @@ make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Make
 
 # settings
 
-version = "1.4.10"
+version = "1.4.11"
 url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
 
 # known checksums for different MDI versions. used to validate the download.
 checksums = { \
-              '1.4.10' : '1c203b7fd462d9934834f643f09f3c06', \
+              '1.4.11' : '3791fe5081405c14aac07d4687f1cc58', \
               }
 
 # print error message or help
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index ebedbc13d5..2089ab3a27 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -416,7 +416,7 @@ void PairAmoeba::read_keyfile(char *filename)
 
     const auto words = Tokenizer(trimmed).as_vector();
     const int nwords = words.size();
-    const auto keyword = words[0];
+    const auto &keyword = words[0];
 
     if (utils::strmatch(keyword, "^[^a-z]+")) {
       ;    // ignore keywords that do not start with text
diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp
index 192b5e5ed3..d98ef4efb2 100644
--- a/src/ASPHERE/compute_erotate_asphere.cpp
+++ b/src/ASPHERE/compute_erotate_asphere.cpp
@@ -43,9 +43,9 @@ void ComputeERotateAsphere::init()
 {
   // error check
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec_ellipsoid && !avec_line && !avec_tri)
     error->all(FLERR,"Compute erotate/asphere requires "
                "atom style ellipsoid or line or tri");
diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 84581c63c1..36ef8af338 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -94,7 +94,7 @@ void ComputeTempAsphere::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute temp/asphere requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp
index 11e11926e4..07461ba365 100644
--- a/src/ASPHERE/fix_nh_asphere.cpp
+++ b/src/ASPHERE/fix_nh_asphere.cpp
@@ -36,7 +36,7 @@ FixNHAsphere::FixNHAsphere(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHAsphere::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,
                "Compute nvt/nph/npt asphere requires atom style ellipsoid");
diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp
index ee8c8d3b6e..d969796f89 100644
--- a/src/ASPHERE/fix_nve_asphere.cpp
+++ b/src/ASPHERE/fix_nve_asphere.cpp
@@ -37,7 +37,7 @@ FixNVEAsphere::FixNVEAsphere(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphere::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp
index 799df8115a..2be23a644c 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.cpp
+++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp
@@ -37,7 +37,7 @@ void FixNVEAsphereNoforce::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!atom->ellipsoid_flag)
     error->all(FLERR,"Fix nve/asphere/noforce requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp
index a46f6cf67b..5d9251d541 100644
--- a/src/ASPHERE/fix_nve_line.cpp
+++ b/src/ASPHERE/fix_nve_line.cpp
@@ -56,7 +56,7 @@ void FixNVELine::init()
 {
   // error checks
 
-  avec = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   if (!avec) error->all(FLERR,"Fix nve/line requires atom style line");
 
   if (domain->dimension != 2)
diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp
index d41d3ee0ef..d594f6a854 100644
--- a/src/ASPHERE/fix_nve_tri.cpp
+++ b/src/ASPHERE/fix_nve_tri.cpp
@@ -50,7 +50,7 @@ void FixNVETri::init()
 {
   // error checks
 
-  avec = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec) error->all(FLERR,"Fix nve/tri requires atom style tri");
 
   if (domain->dimension != 3)
diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 71b8a82cc7..025de0975b 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -346,7 +346,7 @@ void PairGayBerne::coeff(int narg, char **arg)
 
 void PairGayBerne::init_style()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec) error->all(FLERR,"Pair gayberne requires atom style ellipsoid");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp
index ab1b81ca73..6784f3341d 100644
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@@ -402,7 +402,7 @@ void PairLineLJ::coeff(int narg, char **arg)
 
 void PairLineLJ::init_style()
 {
-  avec = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   if (!avec) error->all(FLERR,"Pair line/lj requires atom style line");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp
index eaec71b055..a62e4f253d 100644
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@@ -467,7 +467,7 @@ void PairTriLJ::coeff(int narg, char **arg)
 
 void PairTriLJ::init_style()
 {
-  avec = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec) error->all(FLERR,"Pair tri/lj requires atom style tri");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp
index b4950e2ef0..b904410cd3 100644
--- a/src/AWPMD/atom_vec_wavepacket.cpp
+++ b/src/AWPMD/atom_vec_wavepacket.cpp
@@ -39,7 +39,7 @@ AtomVecWavepacket::AtomVecWavepacket(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = {"q",  "espin",    "eradius", "ervel",      "erforce",
+  fields_grow = {"q",  "espin",   "eradius", "ervel",      "erforce",
                  "cs", "csforce", "vforce",  "ervelforce", "etag"};
   fields_copy = {"q", "espin", "eradius", "ervel", "cs", "etag"};
   fields_comm = {"eradius"};
@@ -108,7 +108,7 @@ void AtomVecWavepacket::data_atom_post(int ilocal)
 int AtomVecWavepacket::property_atom(const std::string &name)
 {
   if (name == "espin") return 0;
-  if (name == "spin") return 0;   // backward compatibility
+  if (name == "spin") return 0;    // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;
diff --git a/src/AWPMD/fix_nve_awpmd.cpp b/src/AWPMD/fix_nve_awpmd.cpp
index c37feb2ede..f9931d5302 100644
--- a/src/AWPMD/fix_nve_awpmd.cpp
+++ b/src/AWPMD/fix_nve_awpmd.cpp
@@ -61,7 +61,7 @@ void FixNVEAwpmd::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   awpmd_pair=dynamic_cast<PairAWPMDCut *>(force->pair);
   awpmd_pair->wpmd->norm_needed=1;
diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp
index 449deefd59..de55019be0 100644
--- a/src/BOCS/fix_bocs.cpp
+++ b/src/BOCS/fix_bocs.cpp
@@ -491,7 +491,7 @@ void FixBocs::init()
   {
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -591,8 +591,8 @@ void FixBocs::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp
index 7d48b0770f..d3d28a7ea0 100644
--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@@ -53,7 +53,7 @@ ComputeBodyLocal::ComputeBodyLocal(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Compute body/local requires atom style body");
   bptr = avec->bptr;
 
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 3f97c2c82f..084b715b25 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -87,7 +87,7 @@ void ComputeTempBody::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Compute temp/body requires atom style body");
 
diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp
index ba46bce2ac..2b462f1f4c 100644
--- a/src/BODY/fix_nh_body.cpp
+++ b/src/BODY/fix_nh_body.cpp
@@ -37,7 +37,7 @@ FixNHBody::FixNHBody(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHBody::init()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,
                "Compute nvt/nph/npt body requires atom style body");
diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp
index f731bed81e..a0c2430f18 100644
--- a/src/BODY/fix_nve_body.cpp
+++ b/src/BODY/fix_nve_body.cpp
@@ -30,7 +30,7 @@ FixNVEBody::FixNVEBody(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEBody::init()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Fix nve/body requires atom style body");
 
   // check that all particles are bodies
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 47467f9d42..be1d89468b 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -179,13 +179,13 @@ void FixWallBodyPolygon::init()
 {
   dt = update->dt;
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
     error->all(FLERR,"Pair body/rounded/polygon requires "
                "body style rounded/polygon");
-  bptr = dynamic_cast<BodyRoundedPolygon *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
   // set pairstyle from body/polygonular pair style
 
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 2e503640d8..f739d9d682 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -184,13 +184,13 @@ void FixWallBodyPolyhedron::init()
 {
   dt = update->dt;
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polyhedron requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polyhedron") != 0)
     error->all(FLERR,"Pair body/rounded/polyhedron requires "
                "body style rounded/polyhedron");
-  bptr = dynamic_cast<BodyRoundedPolyhedron *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
   // set pairstyle from body/polyhedronular pair style
 
diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp
index df2c6c1d23..d056dd2840 100644
--- a/src/BODY/pair_body_nparticle.cpp
+++ b/src/BODY/pair_body_nparticle.cpp
@@ -416,11 +416,11 @@ void PairBodyNparticle::coeff(int narg, char **arg)
 
 void PairBodyNparticle::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Pair body/nparticle requires atom style body");
   if (strcmp(avec->bptr->style,"nparticle") != 0)
     error->all(FLERR,"Pair body/nparticle requires body style nparticle");
-  bptr = dynamic_cast<BodyNparticle *>( avec->bptr);
+  bptr = dynamic_cast<BodyNparticle *>(avec->bptr);
 
   neighbor->add_request(this);
 }
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index 7485cf4b9c..a7a83049a2 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -411,13 +411,13 @@ void PairBodyRoundedPolygon::coeff(int narg, char **arg)
 
 void PairBodyRoundedPolygon::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
     error->all(FLERR,"Pair body/rounded/polygon requires "
                "body style rounded/polygon");
-  bptr = dynamic_cast<BodyRoundedPolygon *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style body/rounded/polygon requires "
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index a9593b5fa2..db8d6baf5d 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -390,13 +390,13 @@ void PairBodyRoundedPolyhedron::coeff(int narg, char **arg)
 
 void PairBodyRoundedPolyhedron::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Pair body/rounded/polyhedron requires "
                         "atom style body");
   if (strcmp(avec->bptr->style,"rounded/polyhedron") != 0)
     error->all(FLERR,"Pair body/rounded/polyhedron requires "
                "body style rounded/polyhedron");
-  bptr = dynamic_cast<BodyRoundedPolyhedron *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style body/rounded/polyhedron requires "
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index 67c1992912..73c2d04728 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -84,9 +84,9 @@ void BondBPM::init_style()
 {
   if (id_fix_store_local) {
     auto ifix = modify->get_fix_by_id(id_fix_store_local);
-    if (!ifix) error->all(FLERR, "Cannot find fix STORE/LOCAL id {}",id_fix_store_local);
+    if (!ifix) error->all(FLERR, "Cannot find fix STORE/LOCAL id {}", id_fix_store_local);
     if (strcmp(ifix->style, "STORE/LOCAL") != 0)
-      error->all(FLERR, "Incorrect fix style matched, not STORE/LOCAL: {}",ifix->style);
+      error->all(FLERR, "Incorrect fix style matched, not STORE/LOCAL: {}", ifix->style);
     fix_store_local = dynamic_cast<FixStoreLocal *>(ifix);
     fix_store_local->nvalues = nvalues;
   }
diff --git a/src/BROWNIAN/fix_brownian.cpp b/src/BROWNIAN/fix_brownian.cpp
index 97c4017a14..9284126676 100644
--- a/src/BROWNIAN/fix_brownian.cpp
+++ b/src/BROWNIAN/fix_brownian.cpp
@@ -70,7 +70,7 @@ void FixBrownian::initial_integrate(int /*vflag */)
       initial_integrate_templated<1, 0, 0>();
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -126,4 +126,4 @@ template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void FixBrownian::initial_int
       v[i][2] = dz / dt;
     }
   }
-  }
+}
diff --git a/src/BROWNIAN/fix_brownian_asphere.cpp b/src/BROWNIAN/fix_brownian_asphere.cpp
index 63b618ea2c..46c58e7877 100644
--- a/src/BROWNIAN/fix_brownian_asphere.cpp
+++ b/src/BROWNIAN/fix_brownian_asphere.cpp
@@ -157,7 +157,7 @@ void FixBrownianAsphere::initial_integrate(int /*vflag */)
       }
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -296,5 +296,4 @@ void FixBrownianAsphere::initial_integrate_templated()
       }
     }
   }
-
-  }
+}
diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp
index 763d20fdd7..5a20c4c0ec 100644
--- a/src/BROWNIAN/fix_brownian_sphere.cpp
+++ b/src/BROWNIAN/fix_brownian_sphere.cpp
@@ -85,7 +85,7 @@ void FixBrownianSphere::initial_integrate(int /*vflag */)
       initial_integrate_templated<1, 0, 0, 0>();
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/CG-DNA/fix_nve_dot.cpp b/src/CG-DNA/fix_nve_dot.cpp
index 3806e452c3..47506874a7 100644
--- a/src/CG-DNA/fix_nve_dot.cpp
+++ b/src/CG-DNA/fix_nve_dot.cpp
@@ -37,7 +37,7 @@ FixNVEDot::FixNVEDot(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEDot::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/dot requires atom style ellipsoid");
 
diff --git a/src/CG-DNA/fix_nve_dotc_langevin.cpp b/src/CG-DNA/fix_nve_dotc_langevin.cpp
index 8ca4acf510..0c48df32ce 100644
--- a/src/CG-DNA/fix_nve_dotc_langevin.cpp
+++ b/src/CG-DNA/fix_nve_dotc_langevin.cpp
@@ -89,7 +89,7 @@ void FixNVEDotcLangevin::init()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
 
   if (!avec)
     error->all(FLERR,"Fix nve/dotc/langevin requires atom style ellipsoid");
diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp
index a201a5ccf7..73386f3fe4 100644
--- a/src/CG-DNA/pair_oxdna_excv.cpp
+++ b/src/CG-DNA/pair_oxdna_excv.cpp
@@ -139,7 +139,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   int *alist,*blist,*numneigh,**firstneigh;
 
-  auto avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  auto avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
 
diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp
index d24a65a821..69af4ae769 100644
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@@ -362,7 +362,7 @@ void PairBrownianPoly::init_style()
         error->all(FLERR,
                    "Cannot use multiple fix wall commands with pair brownian");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index 1267d42f1f..7e15bc563a 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -563,7 +563,7 @@ void PairLubricate::init_style()
   for (int i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = flagdeform = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
@@ -572,7 +572,7 @@ void PairLubricate::init_style()
         error->all(FLERR,
                    "Cannot use multiple fix wall commands with pair lubricate");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp
index aa83a53ce4..f263b18a86 100644
--- a/src/COLLOID/pair_lubricateU.cpp
+++ b/src/COLLOID/pair_lubricateU.cpp
@@ -1801,7 +1801,7 @@ void PairLubricateU::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricateU");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp
index 1fad75a68c..7598baa88e 100644
--- a/src/COLLOID/pair_lubricateU_poly.cpp
+++ b/src/COLLOID/pair_lubricateU_poly.cpp
@@ -1165,7 +1165,7 @@ void PairLubricateUPoly::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricateU");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp
index 38ec073f48..8ce3e8e110 100644
--- a/src/COLLOID/pair_lubricate_poly.cpp
+++ b/src/COLLOID/pair_lubricate_poly.cpp
@@ -463,7 +463,7 @@ void PairLubricatePoly::init_style()
   for (int i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = flagdeform = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
@@ -473,15 +473,15 @@ void PairLubricatePoly::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricate/poly");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
 
     if (strstr(modify->fix[i]->style,"wall") != nullptr) {
       flagwall = 1; // Walls exist
-      if ((dynamic_cast<FixWall *>( modify->fix[i]))->xflag) {
+      if ((dynamic_cast<FixWall *>(modify->fix[i]))->xflag) {
         flagwall = 2; // Moving walls exist
-        wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+        wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       }
     }
   }
@@ -539,7 +539,7 @@ void PairLubricatePoly::init_style()
   for (int i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate/poly with inconsistent "
                    "fix deform remap option");
     }
diff --git a/src/COLVARS/colvarproxy_lammps.h b/src/COLVARS/colvarproxy_lammps.h
index 3ff713713f..338f64fa86 100644
--- a/src/COLVARS/colvarproxy_lammps.h
+++ b/src/COLVARS/colvarproxy_lammps.h
@@ -101,7 +101,8 @@ class colvarproxy_lammps : public colvarproxy {
   void log(std::string const &message) override;
   void error(std::string const &message) override;
 
-  cvm::rvector position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const override;
+  cvm::rvector position_distance(cvm::atom_pos const &pos1,
+                                 cvm::atom_pos const &pos2) const override;
 
   cvm::real rand_gaussian(void) override { return _random->gaussian(); };
 
diff --git a/src/COMPRESS/gz_file_writer.cpp b/src/COMPRESS/gz_file_writer.cpp
index d53576b9c2..a796568e70 100644
--- a/src/COMPRESS/gz_file_writer.cpp
+++ b/src/COMPRESS/gz_file_writer.cpp
@@ -21,7 +21,7 @@
 
 using namespace LAMMPS_NS;
 
-GzFileWriter::GzFileWriter() :  compression_level(Z_BEST_COMPRESSION), gzFp(nullptr) {}
+GzFileWriter::GzFileWriter() : compression_level(Z_BEST_COMPRESSION), gzFp(nullptr) {}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp
index f2f64fcc1c..2485074ad9 100644
--- a/src/COMPRESS/zstd_file_writer.cpp
+++ b/src/COMPRESS/zstd_file_writer.cpp
@@ -24,7 +24,7 @@
 using namespace LAMMPS_NS;
 
 ZstdFileWriter::ZstdFileWriter() :
-     compression_level(0), checksum_flag(1), cctx(nullptr), fp(nullptr)
+    compression_level(0), checksum_flag(1), cctx(nullptr), fp(nullptr)
 {
   out_buffer_size = ZSTD_CStreamOutSize();
   out_buffer = new char[out_buffer_size];
diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 8fb4744fa6..23dee2f38d 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -101,29 +101,30 @@ void AtomVecDielectric::init()
   // with pair styles using coulomb without dielectric support.
 
   std::string pair_style(force->pair_style);
-  if ((pair_style != "none") && (pair_style != "zero") && !utils::strmatch(force->pair_style,"/dielectric")) {
+  if ((pair_style != "none") && (pair_style != "zero") &&
+      !utils::strmatch(force->pair_style, "/dielectric")) {
     bool mismatch = false;
-    if (utils::strmatch(force->pair_style,"^reaxff")) mismatch = true;
-    if (utils::strmatch(force->pair_style,"^comb")) mismatch = true;
-    if (utils::strmatch(force->pair_style,"coul")) mismatch = true;
-    if (utils::strmatch(force->pair_style,"tip4p")) mismatch = true;
-    if (utils::strmatch(force->pair_style,"dipole")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "^reaxff")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "^comb")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "coul")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "tip4p")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "dipole")) mismatch = true;
 
-    if (utils::strmatch(force->pair_style,"^hybrid")) {
+    if (utils::strmatch(force->pair_style, "^hybrid")) {
       auto hybrid = dynamic_cast<PairHybrid *>(force->pair);
       if (hybrid) {
         for (int i = 0; i < hybrid->nstyles; i++) {
-          if (utils::strmatch(hybrid->keywords[i],"^reaxff")) mismatch = true;
-          if (utils::strmatch(hybrid->keywords[i],"^comb")) mismatch = true;
-          if (utils::strmatch(hybrid->keywords[i],"coul")) mismatch = true;
-          if (utils::strmatch(hybrid->keywords[i],"tip4p")) mismatch = true;
-          if (utils::strmatch(hybrid->keywords[i],"dipole")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "^reaxff")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "^comb")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "coul")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "tip4p")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "dipole")) mismatch = true;
         }
       }
     }
     if (mismatch)
-      error->all(FLERR, "Pair style {} is not compatible with atom style {}",
-                 pair_style, atom->get_style());
+      error->all(FLERR, "Pair style {} is not compatible with atom style {}", pair_style,
+                 atom->get_style());
   }
 }
 
diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
index 3217c8dbad..d371a5c0ff 100644
--- a/src/DIELECTRIC/msm_dielectric.cpp
+++ b/src/DIELECTRIC/msm_dielectric.cpp
@@ -58,7 +58,7 @@ void MSMDielectric::init()
 {
   MSM::init();
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"msm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 32b6e34360..991135199e 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -36,8 +36,7 @@ using MathConst::MY_PIS;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) :
- PairCoulLong(_lmp), efield(nullptr)
+PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : PairCoulLong(_lmp), efield(nullptr)
 {
   nmax = 0;
   single_enable = 0;
@@ -177,7 +176,8 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
             ecoul = scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
           }
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
-        } else ecoul = 0.0;
+        } else
+          ecoul = 0.0;
 
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index ac4e470ff7..2234ef1e83 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -159,7 +159,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) *rinv;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv;
           } else
             ecoul = 0.0;
           if (rsq < cut_ljsq[itype][jtype]) {
diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index 92bd89ebd9..c063750a75 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -61,7 +61,7 @@ PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp)
   // no warnings about non-neutral systems from qsum_qsq()
   warn_nonneutral = 2;
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index d4d84e0f62..beb392a3b3 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -72,7 +72,7 @@ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
   phi = nullptr;
   potflag = 0;
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp
index 45b2db9743..64c62164ef 100644
--- a/src/DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/DIFFRACTION/fix_saed_vtk.cpp
@@ -67,7 +67,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Compute ID for fix saed/vtk does not exist");
 
   // Check that specified compute is for SAED
-  compute_saed = dynamic_cast<ComputeSAED *>( modify->compute[icompute]);
+  compute_saed = dynamic_cast<ComputeSAED *>(modify->compute[icompute]);
   if (strcmp(compute_saed->style,"saed") != 0)
     error->all(FLERR,"Fix saed/vtk has invalid compute assigned");
 
diff --git a/src/DPD-REACT/fix_dpd_energy.cpp b/src/DPD-REACT/fix_dpd_energy.cpp
index 79ff1cc231..c8dbf15bc4 100644
--- a/src/DPD-REACT/fix_dpd_energy.cpp
+++ b/src/DPD-REACT/fix_dpd_energy.cpp
@@ -30,9 +30,9 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3 ) error->all(FLERR,"Illegal fix dpd/energy command");
 
   pairDPDE = nullptr;
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   if (pairDPDE == nullptr)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy");
diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp
index a85c6bfdd7..c54a8acee1 100644
--- a/src/DPD-REACT/fix_rx.cpp
+++ b/src/DPD-REACT/fix_rx.cpp
@@ -319,9 +319,9 @@ void FixRX::post_constructor()
   newcmd1 += " ghost yes";
   newcmd2 += " ghost yes";
 
-  fix_species = dynamic_cast<FixPropertyAtom *>( modify->add_fix(newcmd1));
+  fix_species = dynamic_cast<FixPropertyAtom *>(modify->add_fix(newcmd1));
   restartFlag = fix_species->restart_reset;
-  fix_species_old = dynamic_cast<FixPropertyAtom *>( modify->add_fix(newcmd2));
+  fix_species_old = dynamic_cast<FixPropertyAtom *>(modify->add_fix(newcmd2));
 
   if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
 
@@ -579,9 +579,9 @@ int FixRX::setmask()
 
 void FixRX::init()
 {
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   if (pairDPDE == nullptr)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx");
diff --git a/src/DPD-REACT/fix_shardlow.cpp b/src/DPD-REACT/fix_shardlow.cpp
index 41239c9058..824386019d 100644
--- a/src/DPD-REACT/fix_shardlow.cpp
+++ b/src/DPD-REACT/fix_shardlow.cpp
@@ -94,10 +94,10 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) :
 
   pairDPD = nullptr;
   pairDPDE = nullptr;
-  pairDPD = dynamic_cast<PairDPDfdt *>( force->pair_match("dpd/fdt",1));
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPD = dynamic_cast<PairDPDfdt *>(force->pair_match("dpd/fdt",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   maxRNG = 0;
   if (pairDPDE) {
diff --git a/src/DRUDE/compute_temp_drude.cpp b/src/DRUDE/compute_temp_drude.cpp
index f5cfe35223..18a924ba17 100644
--- a/src/DRUDE/compute_temp_drude.cpp
+++ b/src/DRUDE/compute_temp_drude.cpp
@@ -67,7 +67,7 @@ void ComputeTempDrude::init()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "compute temp/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   if (!comm->ghost_velocity)
     error->all(FLERR,"compute temp/drude requires ghost velocities. Use comm_modify vel yes");
diff --git a/src/DRUDE/fix_langevin_drude.cpp b/src/DRUDE/fix_langevin_drude.cpp
index 54cc156d67..622aa77f9f 100644
--- a/src/DRUDE/fix_langevin_drude.cpp
+++ b/src/DRUDE/fix_langevin_drude.cpp
@@ -148,7 +148,7 @@ void FixLangevinDrude::init()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "fix langevin/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp
index d5de5bd67f..779b557fcf 100644
--- a/src/DRUDE/fix_tgnh_drude.cpp
+++ b/src/DRUDE/fix_tgnh_drude.cpp
@@ -523,7 +523,7 @@ FixTGNHDrude::FixTGNHDrude(LAMMPS *lmp, int narg, char **arg) :
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "fix tgnh/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   // make sure ghost atoms have velocity
   if (!comm->ghost_velocity)
@@ -595,7 +595,7 @@ void FixTGNHDrude::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -664,8 +664,8 @@ void FixTGNHDrude::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/DRUDE/pair_coul_tt.cpp b/src/DRUDE/pair_coul_tt.cpp
index af8ed099c5..9d8395b535 100644
--- a/src/DRUDE/pair_coul_tt.cpp
+++ b/src/DRUDE/pair_coul_tt.cpp
@@ -289,7 +289,7 @@ void PairCoulTT::init_style()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (utils::strmatch(modify->fix[ifix]->style,"^drude")) break;
   if (ifix == modify->nfix) error->all(FLERR, "Pair coul/tt requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 }
diff --git a/src/DRUDE/pair_lj_cut_thole_long.cpp b/src/DRUDE/pair_lj_cut_thole_long.cpp
index 33e1e435fa..581496a1f5 100644
--- a/src/DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/DRUDE/pair_lj_cut_thole_long.cpp
@@ -364,7 +364,7 @@ void PairLJCutTholeLong::init_style()
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix)
       error->all(FLERR, "Pair style lj/cut/thole/long requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 
diff --git a/src/DRUDE/pair_thole.cpp b/src/DRUDE/pair_thole.cpp
index a2f0b25e13..79f7c8557a 100644
--- a/src/DRUDE/pair_thole.cpp
+++ b/src/DRUDE/pair_thole.cpp
@@ -258,7 +258,7 @@ void PairThole::init_style()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "Pair thole requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 }
diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp
index e456c1916c..83772df700 100644
--- a/src/EFF/atom_vec_electron.cpp
+++ b/src/EFF/atom_vec_electron.cpp
@@ -120,7 +120,7 @@ void AtomVecElectron::data_atom_post(int ilocal)
 int AtomVecElectron::property_atom(const std::string &name)
 {
   if (name == "espin") return 0;
-  if (name == "spin") return 0;  // backward compatibility
+  if (name == "spin") return 0;    // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;
diff --git a/src/EFF/compute_temp_deform_eff.cpp b/src/EFF/compute_temp_deform_eff.cpp
index 292bf64d7b..66452bb95c 100644
--- a/src/EFF/compute_temp_deform_eff.cpp
+++ b/src/EFF/compute_temp_deform_eff.cpp
@@ -74,7 +74,7 @@ void ComputeTempDeformEff::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag == Domain::X_REMAP &&
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag == Domain::X_REMAP &&
           comm->me == 0)
         error->warning(FLERR,"Using compute temp/deform/eff with inconsistent "
                        "fix deform remap option");
diff --git a/src/EFF/fix_nve_eff.cpp b/src/EFF/fix_nve_eff.cpp
index 6639197285..f8ce14f9f9 100644
--- a/src/EFF/fix_nve_eff.cpp
+++ b/src/EFF/fix_nve_eff.cpp
@@ -59,7 +59,7 @@ void FixNVEEff::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EFF/fix_nvt_sllod_eff.cpp b/src/EFF/fix_nvt_sllod_eff.cpp
index c4cc2de87f..8b7c6bac9b 100644
--- a/src/EFF/fix_nvt_sllod_eff.cpp
+++ b/src/EFF/fix_nvt_sllod_eff.cpp
@@ -70,7 +70,7 @@ void FixNVTSllodEff::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/eff with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp
index b979836ff3..4f742df5c5 100644
--- a/src/ELECTRODE/electrode_vector.cpp
+++ b/src/ELECTRODE/electrode_vector.cpp
@@ -57,8 +57,9 @@ ElectrodeVector::~ElectrodeVector()
       utils::logmesg(lmp, fmt::format("B time: {:.4g} s\n", b_time_total));
       utils::logmesg(lmp, fmt::format("B kspace time: {:.4g} s\n", kspace_time_total));
       utils::logmesg(lmp, fmt::format("B pair time: {:.4g} s\n", pair_time_total));
-     utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total));
-    } catch (std::exception &) {}
+      utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total));
+    } catch (std::exception &) {
+    }
   }
 }
 
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index e42a2ab138..e6f15ee33d 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -1058,7 +1058,8 @@ FixElectrodeConp::~FixElectrodeConp()
     try {
       utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time));
       utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time));
-    } catch (std::exception &) {}
+    } catch (std::exception &) {
+    }
   }
   if (!modify->get_fix_by_id(id))             // avoid segfault if derived fixes' ctor throws err
     atom->delete_callback(id, Atom::GROW);    // atomvec track local electrode atoms
@@ -1107,7 +1108,7 @@ void FixElectrodeConp::write_to_file(FILE *file, const std::vector<tagint> &tags
 
 /*----------------------------------------------------------------------- */
 
-void FixElectrodeConp::read_from_file(const std::string& input_file, double **array,
+void FixElectrodeConp::read_from_file(const std::string &input_file, double **array,
                                       const std::string &filetype)
 {
   if (comm->me == 0) {
diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h
index cc24aa6b76..0ddc612d2f 100644
--- a/src/ELECTRODE/fix_electrode_conp.h
+++ b/src/ELECTRODE/fix_electrode_conp.h
@@ -101,7 +101,7 @@ class FixElectrodeConp : public Fix {
   double potential_energy(int);
   double self_energy(int);
   void write_to_file(FILE *, const std::vector<tagint> &, const std::vector<std::vector<double>> &);
-  void read_from_file(const std::string& input_file, double **, const std::string &);
+  void read_from_file(const std::string &input_file, double **, const std::string &);
   void compute_sd_vectors();
   void compute_sd_vectors_ffield();
   std::vector<int> setvars_types, setvars_groups, setvars_vars;
diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp
index 148254bd75..0c2ee06816 100644
--- a/src/ELECTRODE/fix_electrode_thermo.cpp
+++ b/src/ELECTRODE/fix_electrode_thermo.cpp
@@ -55,7 +55,7 @@ FixElectrodeThermo::FixElectrodeThermo(LAMMPS *lmp, int narg, char **arg) :
 
 FixElectrodeThermo::~FixElectrodeThermo()
 {
-   delete thermo_random;
+  delete thermo_random;
 }
 
 /* ----------------------------------------------------------------------- */
diff --git a/src/EXTRA-FIX/fix_addtorque.cpp b/src/EXTRA-FIX/fix_addtorque.cpp
index eb95db52b0..3a29a5abd7 100644
--- a/src/EXTRA-FIX/fix_addtorque.cpp
+++ b/src/EXTRA-FIX/fix_addtorque.cpp
@@ -130,7 +130,7 @@ void FixAddTorque::init()
   else varflag = CONSTANT;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -142,9 +142,9 @@ void FixAddTorque::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_drag.cpp b/src/EXTRA-FIX/fix_drag.cpp
index 48977a0cd1..64d37a4853 100644
--- a/src/EXTRA-FIX/fix_drag.cpp
+++ b/src/EXTRA-FIX/fix_drag.cpp
@@ -71,7 +71,7 @@ int FixDrag::setmask()
 void FixDrag::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -83,9 +83,9 @@ void FixDrag::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
index aa3e7fc867..3907ee8408 100644
--- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
+++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
@@ -139,9 +139,9 @@ void FixElectronStoppingFit::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
      post_force(vflag);
   else {
-     (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+     (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
      post_force_respa(vflag,nlevels_respa-1,0);
-     (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+     (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   };
 };
 
diff --git a/src/EXTRA-FIX/fix_ffl.cpp b/src/EXTRA-FIX/fix_ffl.cpp
index 6e08ae6c79..0b7f58e349 100644
--- a/src/EXTRA-FIX/fix_ffl.cpp
+++ b/src/EXTRA-FIX/fix_ffl.cpp
@@ -158,8 +158,8 @@ void FixFFL::init() {
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   init_ffl();
@@ -182,9 +182,9 @@ void FixFFL::setup(int vflag) {
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_filter_corotate.cpp b/src/EXTRA-FIX/fix_filter_corotate.cpp
index 06eefd9ebd..cd8406f810 100644
--- a/src/EXTRA-FIX/fix_filter_corotate.cpp
+++ b/src/EXTRA-FIX/fix_filter_corotate.cpp
@@ -279,7 +279,7 @@ void FixFilterCorotate::init()
   // set ptrs to rRESPA variables
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
   }
   else error->all(FLERR,"Fix filter/corotate requires rRESPA!");
 
@@ -656,9 +656,9 @@ void FixFilterCorotate::pre_neighbor()
 
 void FixFilterCorotate::setup(int vflag)
 {
-  (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+  (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
   post_force_respa(vflag,nlevels_respa-1,0);
-  (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+  (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
 }
 
 void FixFilterCorotate::setup_pre_force_respa(int vflag,int ilevel) {
diff --git a/src/EXTRA-FIX/fix_flow_gauss.cpp b/src/EXTRA-FIX/fix_flow_gauss.cpp
index 8b9d9dca8f..36a4788479 100644
--- a/src/EXTRA-FIX/fix_flow_gauss.cpp
+++ b/src/EXTRA-FIX/fix_flow_gauss.cpp
@@ -123,7 +123,7 @@ void FixFlowGauss::init()
   //if respa level specified by fix_modify, then override default (outermost)
   //if specified level too high, set to max level
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0)
       ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -146,9 +146,9 @@ void FixFlowGauss::setup(int vflag)
     error->all(FLERR,"Invalid group mass in fix flow/gauss");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
   else
     post_force(vflag);
diff --git a/src/EXTRA-FIX/fix_gld.cpp b/src/EXTRA-FIX/fix_gld.cpp
index 3af37005c3..ea16976e83 100644
--- a/src/EXTRA-FIX/fix_gld.cpp
+++ b/src/EXTRA-FIX/fix_gld.cpp
@@ -197,7 +197,7 @@ void FixGLD::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-FIX/fix_gle.cpp b/src/EXTRA-FIX/fix_gle.cpp
index cabc876ab5..54e9073361 100644
--- a/src/EXTRA-FIX/fix_gle.cpp
+++ b/src/EXTRA-FIX/fix_gle.cpp
@@ -356,8 +356,8 @@ void FixGLE::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   init_gle();
@@ -443,9 +443,9 @@ void FixGLE::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_momentum_chunk.cpp b/src/EXTRA-FIX/fix_momentum_chunk.cpp
index 2734a4565b..653d3e1806 100644
--- a/src/EXTRA-FIX/fix_momentum_chunk.cpp
+++ b/src/EXTRA-FIX/fix_momentum_chunk.cpp
@@ -110,7 +110,7 @@ void FixMomentumChunk::init()
   int icompute = modify->find_compute(id_chunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix momentum/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Fix momentum/chunk does not use chunk/atom compute");
 
@@ -122,7 +122,7 @@ void FixMomentumChunk::init()
   auto cmd = fmt::format("{} {} com/chunk {}",id_com,group->names[igroup],id_chunk);
   modify->add_compute(cmd);
   icompute = modify->find_compute(id_com);
-  ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
+  ccom = dynamic_cast<ComputeCOMChunk *>(modify->compute[icompute]);
 
   id_vcm = id + id_chunk + "_vcm";
   icompute = modify->find_compute(id_vcm);
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp
index c066d471d6..2f629f6f1c 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.cpp
+++ b/src/EXTRA-FIX/fix_npt_cauchy.cpp
@@ -680,7 +680,7 @@ void FixNPTCauchy::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -753,8 +753,8 @@ void FixNPTCauchy::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/EXTRA-FIX/fix_nvk.cpp b/src/EXTRA-FIX/fix_nvk.cpp
index 168af71262..fdb3e30532 100644
--- a/src/EXTRA-FIX/fix_nvk.cpp
+++ b/src/EXTRA-FIX/fix_nvk.cpp
@@ -62,7 +62,7 @@ void FixNVK::init()
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
     error->all(FLERR,"Fix nvk not yet enabled for RESPA");
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   // compute initial kinetic energy
diff --git a/src/EXTRA-FIX/fix_pafi.cpp b/src/EXTRA-FIX/fix_pafi.cpp
index 1326dcc44a..c16daf9336 100644
--- a/src/EXTRA-FIX/fix_pafi.cpp
+++ b/src/EXTRA-FIX/fix_pafi.cpp
@@ -178,8 +178,8 @@ void FixPAFI::init()
 
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step; // nve
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step; // nve
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1);
     else ilevel_respa = nlevels_respa-1;
   }
@@ -192,9 +192,9 @@ void FixPAFI::setup(int vflag)
     post_force(vflag);
   else
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
 }
 
diff --git a/src/EXTRA-FIX/fix_rhok.cpp b/src/EXTRA-FIX/fix_rhok.cpp
index 077dad7f25..d90277819e 100644
--- a/src/EXTRA-FIX/fix_rhok.cpp
+++ b/src/EXTRA-FIX/fix_rhok.cpp
@@ -96,7 +96,7 @@ void FixRhok::init()
 {
   // RESPA boilerplate
   if (utils::strmatch(update->integrate_style,"^respa"))
-    mNLevelsRESPA = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    mNLevelsRESPA = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // Count the number of affected particles
   int nThisLocal = 0;
@@ -121,9 +121,9 @@ void FixRhok::setup( int inVFlag )
     post_force( inVFlag );
   else
     {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f( mNLevelsRESPA - 1 );
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f( mNLevelsRESPA - 1 );
       post_force_respa( inVFlag, mNLevelsRESPA - 1,0 );
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel( mNLevelsRESPA - 1 );
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel( mNLevelsRESPA - 1 );
     }
 }
 
diff --git a/src/EXTRA-FIX/fix_smd.cpp b/src/EXTRA-FIX/fix_smd.cpp
index 4a0a9f040f..47fb5a5053 100644
--- a/src/EXTRA-FIX/fix_smd.cpp
+++ b/src/EXTRA-FIX/fix_smd.cpp
@@ -161,7 +161,7 @@ void FixSMD::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -173,9 +173,9 @@ void FixSMD::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -194,7 +194,7 @@ void FixSMD::post_force(int vflag)
     if (utils::strmatch(update->integrate_style,"^verlet"))
       r_old += v_smd * update->dt;
     else
-      r_old += v_smd * (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+      r_old += v_smd * (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
   }
 }
 
@@ -207,7 +207,7 @@ void FixSMD::smd_tether()
 
   double dt = update->dt;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    dt = (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+    dt = (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
 
   // fx,fy,fz = components of k * (r-r0)
 
@@ -313,7 +313,7 @@ void FixSMD::smd_couple()
 
   double dt = update->dt;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    dt = (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+    dt = (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
 
   // renormalize direction of spring
   double dx,dy,dz,r,dr;
diff --git a/src/EXTRA-FIX/fix_spring_rg.cpp b/src/EXTRA-FIX/fix_spring_rg.cpp
index b955716923..b4ddaaeb15 100644
--- a/src/EXTRA-FIX/fix_spring_rg.cpp
+++ b/src/EXTRA-FIX/fix_spring_rg.cpp
@@ -79,7 +79,7 @@ void FixSpringRG::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -91,9 +91,9 @@ void FixSpringRG::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp
index e44afdba01..36d9b8bd05 100644
--- a/src/EXTRA-FIX/fix_ti_spring.cpp
+++ b/src/EXTRA-FIX/fix_ti_spring.cpp
@@ -143,7 +143,7 @@ int FixTISpring::setmask()
 void FixTISpring::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -153,9 +153,9 @@ void FixTISpring::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_tmd.cpp b/src/EXTRA-FIX/fix_tmd.cpp
index 1404682cda..e86b9d82e4 100644
--- a/src/EXTRA-FIX/fix_tmd.cpp
+++ b/src/EXTRA-FIX/fix_tmd.cpp
@@ -167,7 +167,7 @@ void FixTMD::init()
   dtv = update->dt;
   dtf = update->dt * force->ftm2v;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp
index 9184983bdb..facb207bfe 100644
--- a/src/EXTRA-FIX/fix_ttm.cpp
+++ b/src/EXTRA-FIX/fix_ttm.cpp
@@ -241,7 +241,7 @@ void FixTTM::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -251,9 +251,9 @@ void FixTTM::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     post_force_setup(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index 539b7e1c19..1b82e5452b 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -271,7 +271,7 @@ void FixTTMMod::init()
         net_energy_transfer_all[ix][iy][iz] = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -281,9 +281,9 @@ void FixTTMMod::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     post_force_setup(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_wall_ees.cpp b/src/EXTRA-FIX/fix_wall_ees.cpp
index 8b30e4a0be..a6226930c4 100644
--- a/src/EXTRA-FIX/fix_wall_ees.cpp
+++ b/src/EXTRA-FIX/fix_wall_ees.cpp
@@ -50,7 +50,7 @@ void FixWallEES::precompute(int m)
 /* ---------------------------------------------------------------------- */
 void FixWallEES::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Fix wall/ees requires atom style ellipsoid");
 
@@ -85,7 +85,7 @@ void FixWallEES::wall_particle(int m, int which, double coord)
   double **f = atom->f;
   double **tor = atom->torque;
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
   int *mask = atom->mask;
diff --git a/src/EXTRA-MOLECULE/Install.sh b/src/EXTRA-MOLECULE/Install.sh
new file mode 100644
index 0000000000..37a61b1ab6
--- /dev/null
+++ b/src/EXTRA-MOLECULE/Install.sh
@@ -0,0 +1,40 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# some styles in EXTRA-MOLECULE have base classes in MOLECULE
+
+if (test $1 = 1) then
+  if (test ! -e ../bond_fene.cpp) then
+    echo "Must install MOLECULE package with EXTRA-MOLECULE package"
+    exit 1
+  fi
+fi
+
+for file in *.cpp *.h; do
+    action ${file}
+done
diff --git a/src/EXTRA-PAIR/pair_lj96_cut.cpp b/src/EXTRA-PAIR/pair_lj96_cut.cpp
index 778dfbb562..4b7c2912b0 100644
--- a/src/EXTRA-PAIR/pair_lj96_cut.cpp
+++ b/src/EXTRA-PAIR/pair_lj96_cut.cpp
@@ -487,7 +487,7 @@ void PairLJ96Cut::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -496,8 +496,8 @@ void PairLJ96Cut::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
index a62aabf3a5..3841b50d45 100644
--- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
+++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
@@ -688,7 +688,7 @@ void PairLJExpandCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -699,8 +699,8 @@ void PairLJExpandCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/EXTRA-PAIR/pair_mie_cut.cpp b/src/EXTRA-PAIR/pair_mie_cut.cpp
index dff41ce81b..8556bacb30 100644
--- a/src/EXTRA-PAIR/pair_mie_cut.cpp
+++ b/src/EXTRA-PAIR/pair_mie_cut.cpp
@@ -499,7 +499,7 @@ void PairMIECut::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -508,8 +508,8 @@ void PairMIECut::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp
index 0fad4f362d..7d2831e179 100644
--- a/src/FEP/fix_adapt_fep.cpp
+++ b/src/FEP/fix_adapt_fep.cpp
@@ -294,7 +294,7 @@ void FixAdaptFEP::init()
 
       if (ad->pdim == 2 && (strcmp(force->pair_style,"hybrid") == 0 ||
                             strcmp(force->pair_style,"hybrid/overlay") == 0)) {
-        auto pair = dynamic_cast<PairHybrid *>( force->pair);
+        auto pair = dynamic_cast<PairHybrid *>(force->pair);
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
             if (!pair->check_ijtype(i,j,ad->pstyle))
diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.cpp b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
index 119c545579..63e7be5490 100644
--- a/src/FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -692,7 +692,7 @@ void PairLJCharmmCoulLongSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -714,8 +714,8 @@ void PairLJCharmmCoulLongSoft::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
       error->all(FLERR,"Pair cutoff < Respa interior cutoff");
     if (cut_lj_inner < cut_respa[1])
diff --git a/src/FEP/pair_lj_cut_coul_long_soft.cpp b/src/FEP/pair_lj_cut_coul_long_soft.cpp
index d3e0ca8a88..8090562c3e 100644
--- a/src/FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_cut_coul_long_soft.cpp
@@ -635,7 +635,7 @@ void PairLJCutCoulLongSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -646,8 +646,8 @@ void PairLJCutCoulLongSoft::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/FEP/pair_lj_cut_soft.cpp b/src/FEP/pair_lj_cut_soft.cpp
index 8cf61f013c..2f2b29af86 100644
--- a/src/FEP/pair_lj_cut_soft.cpp
+++ b/src/FEP/pair_lj_cut_soft.cpp
@@ -513,7 +513,7 @@ void PairLJCutSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -522,8 +522,8 @@ void PairLJCutSoft::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 1488900aec..0de2ab51f8 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -294,7 +294,7 @@ void FixGPU::init()
   // rRESPA support
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    _nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    _nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -308,9 +308,9 @@ void FixGPU::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) post_force(vflag);
   else {
     // In setup only, all forces calculated on GPU are put in the outer level
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(_nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(_nlevels_respa-1);
     post_force(vflag);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(_nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(_nlevels_respa-1);
   }
 }
 
diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp
index 1139c56272..1112641837 100644
--- a/src/GPU/fix_nve_asphere_gpu.cpp
+++ b/src/GPU/fix_nve_asphere_gpu.cpp
@@ -165,7 +165,7 @@ FixNVEAsphereGPU::FixNVEAsphereGPU(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphereGPU::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index 8201e3e17f..938aeaea3f 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -187,7 +187,7 @@ void PairLJCutTIP4PLongGPU::init_style()
 
   cut_coulsq = cut_coul * cut_coul;
   double cut_coulplus = cut_coul + qdist + blen;
-  double cut_coulsqplus = cut_coulplus*cut_coulplus;
+  double cut_coulsqplus = cut_coulplus * cut_coulplus;
   if (maxcut < cut_coulsqplus) { cell_size = cut_coulplus + neighbor->skin; }
   if (comm->cutghostuser < cell_size) {
     if (comm->me == 0)
diff --git a/src/GPU/pair_lj_spica_coul_long_gpu.cpp b/src/GPU/pair_lj_spica_coul_long_gpu.cpp
index 9c72fe5ed3..a1f7838a59 100644
--- a/src/GPU/pair_lj_spica_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_spica_coul_long_gpu.cpp
@@ -42,23 +42,23 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int spical_gpu_init(const int ntypes, double **cutsq, int **lj_type, double **host_lj1,
-                  double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
-                  double *special_lj, const int nlocal, const int nall, const int max_nbors,
-                  const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen,
-                  double **host_cut_ljsq, double host_cut_coulsq, double *host_special_coul,
-                  const double qqrd2e, const double g_ewald);
+                    double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
+                    double *special_lj, const int nlocal, const int nall, const int max_nbors,
+                    const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen,
+                    double **host_cut_ljsq, double host_cut_coulsq, double *host_special_coul,
+                    const double qqrd2e, const double g_ewald);
 void spical_gpu_clear();
 int **spical_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
-                         int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag, const bool eatom,
-                         const bool vatom, int &host_start, int **ilist, int **jnum,
-                         const double cpu_time, bool &success, double *host_q, double *boxlo,
-                         double *prd);
+                           int *host_type, double *sublo, double *subhi, tagint *tag,
+                           int **nspecial, tagint **special, const bool eflag, const bool vflag,
+                           const bool eatom, const bool vatom, int &host_start, int **ilist,
+                           int **jnum, const double cpu_time, bool &success, double *host_q,
+                           double *boxlo, double *prd);
 void spical_gpu_compute(const int ago, const int inum, const int nall, double **host_x,
-                      int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
-                      const bool vflag, const bool eatom, const bool vatom, int &host_start,
-                      const double cpu_time, bool &success, double *host_q, const int nlocal,
-                      double *boxlo, double *prd);
+                        int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
+                        const bool vflag, const bool eatom, const bool vatom, int &host_start,
+                        const double cpu_time, bool &success, double *host_q, const int nlocal,
+                        double *boxlo, double *prd);
 double spical_gpu_bytes();
 
 #include "lj_spica_common.h"
@@ -111,17 +111,17 @@ void PairLJSPICACoulLongGPU::compute(int eflag, int vflag)
     }
     inum = atom->nlocal;
     firstneigh = spical_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi,
-                                    atom->tag, atom->nspecial, atom->special, eflag, vflag,
-                                    eflag_atom, vflag_atom, host_start, &ilist, &numneigh, cpu_time,
-                                    success, atom->q, domain->boxlo, domain->prd);
+                                      atom->tag, atom->nspecial, atom->special, eflag, vflag,
+                                      eflag_atom, vflag_atom, host_start, &ilist, &numneigh,
+                                      cpu_time, success, atom->q, domain->boxlo, domain->prd);
   } else {
     inum = list->inum;
     ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->firstneigh;
     spical_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
-                     eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->q,
-                     atom->nlocal, domain->boxlo, domain->prd);
+                       eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->q,
+                       atom->nlocal, domain->boxlo, domain->prd);
   }
   if (!success) error->one(FLERR, "Insufficient memory on accelerator");
 
@@ -144,7 +144,8 @@ void PairLJSPICACoulLongGPU::compute(int eflag, int vflag)
 
 void PairLJSPICACoulLongGPU::init_style()
 {
-  if (!atom->q_flag) error->all(FLERR, "Pair style lj/spica/coul/long/gpu requires atom attribute q");
+  if (!atom->q_flag)
+    error->all(FLERR, "Pair style lj/spica/coul/long/gpu requires atom attribute q");
 
   // Repeat cutsq calculation because done after call to init_style
   double maxcut = -1.0;
@@ -176,10 +177,10 @@ void PairLJSPICACoulLongGPU::init_style()
   int maxspecial = 0;
   if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
-  int success =
-      spical_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, force->special_lj,
-                    atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode,
-                    screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald);
+  int success = spical_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset,
+                                force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf,
+                                maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
+                                force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success, error, world);
 
   if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
@@ -196,7 +197,7 @@ double PairLJSPICACoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 template <int EVFLAG, int EFLAG>
 void PairLJSPICACoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh,
-                                       int **firstneigh)
+                                         int **firstneigh)
 {
   int i, j, ii, jj;
   double qtmp, xtmp, ytmp, ztmp;
diff --git a/src/GPU/pair_lj_spica_gpu.cpp b/src/GPU/pair_lj_spica_gpu.cpp
index 394480428c..24f556a3b6 100644
--- a/src/GPU/pair_lj_spica_gpu.cpp
+++ b/src/GPU/pair_lj_spica_gpu.cpp
@@ -33,19 +33,19 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int spica_gpu_init(const int ntypes, double **cutsq, int **cg_types, double **host_lj1,
-                 double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
-                 double *special_lj, const int nlocal, const int nall, const int max_nbors,
-                 const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen);
+                   double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
+                   double *special_lj, const int nlocal, const int nall, const int max_nbors,
+                   const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen);
 void spica_gpu_clear();
 int **spica_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
-                        int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
-                        tagint **special, const bool eflag, const bool vflag, const bool eatom,
-                        const bool vatom, int &host_start, int **ilist, int **jnum,
-                        const double cpu_time, bool &success);
-void spica_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start, const double cpu_time,
-                     bool &success);
+                          int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag, const bool eatom,
+                          const bool vatom, int &host_start, int **ilist, int **jnum,
+                          const double cpu_time, bool &success);
+void spica_gpu_compute(const int ago, const int inum, const int nall, double **host_x,
+                       int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
+                       const bool vflag, const bool eatom, const bool vatom, int &host_start,
+                       const double cpu_time, bool &success);
 double spica_gpu_bytes();
 
 #include "lj_spica_common.h"
@@ -98,15 +98,15 @@ void PairLJSPICAGPU::compute(int eflag, int vflag)
     inum = atom->nlocal;
     firstneigh =
         spica_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag,
-                          atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom,
-                          host_start, &ilist, &numneigh, cpu_time, success);
+                            atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom,
+                            host_start, &ilist, &numneigh, cpu_time, success);
   } else {
     inum = list->inum;
     ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->firstneigh;
     spica_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
-                    eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success);
+                      eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success);
   }
   if (!success) error->one(FLERR, "Insufficient memory on accelerator");
 
@@ -150,8 +150,8 @@ void PairLJSPICAGPU::init_style()
   if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = spica_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset,
-                             force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf,
-                             maxspecial, cell_size, gpu_mode, screen);
+                               force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf,
+                               maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success, error, world);
 
   if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp
index d3ed4db921..576daaff9c 100644
--- a/src/GRANULAR/fix_freeze.cpp
+++ b/src/GRANULAR/fix_freeze.cpp
@@ -73,11 +73,11 @@ void FixFreeze::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index da7af48e82..f59a7fa2e1 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -498,7 +498,7 @@ void FixWallGran::init()
   dt = update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check for FixRigid so can extract rigid body masses
 
@@ -550,9 +550,9 @@ void FixWallGran::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 013c63172d..df46e27b95 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -102,7 +102,7 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
   // this is so final order of Modify:fix will conform to input script
 
   fix_history = nullptr;
-  fix_dummy = dynamic_cast<FixDummy *>( modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY"));
+  fix_dummy = dynamic_cast<FixDummy *>(modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY"));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1130,7 +1130,7 @@ void PairGranular::init_style()
   // this is so its order in the fix list is preserved
 
   if (use_history && fix_history == nullptr) {
-    fix_history = dynamic_cast<FixNeighHistory *>( modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY",
+    fix_history = dynamic_cast<FixNeighHistory *>(modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY",
                                                           "NEIGH_HISTORY_GRANULAR"
                                                           " all NEIGH_HISTORY "
                                                           + std::to_string(size_history),1));
@@ -1199,7 +1199,7 @@ void PairGranular::init_style()
   // set fix which stores history info
 
   if (size_history > 0) {
-    fix_history = dynamic_cast<FixNeighHistory *>( modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR"));
+    fix_history = dynamic_cast<FixNeighHistory *>(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR"));
     if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID");
   }
 }
diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h
index e33f64f54a..7d766e0eec 100644
--- a/src/H5MD/dump_h5md.h
+++ b/src/H5MD/dump_h5md.h
@@ -60,7 +60,7 @@ class DumpH5MD : public Dump {
   void init_style() override;
   int modify_param(int, char **) override;
   void openfile() override;
-  void write_header(bigint) override {};
+  void write_header(bigint) override{};
   void pack(tagint *) override;
   void write_data(int, double *) override;
 
diff --git a/src/INTEL/fix_nve_asphere_intel.cpp b/src/INTEL/fix_nve_asphere_intel.cpp
index fa68c9bb4a..2917edd3e8 100644
--- a/src/INTEL/fix_nve_asphere_intel.cpp
+++ b/src/INTEL/fix_nve_asphere_intel.cpp
@@ -49,7 +49,7 @@ FixNVEAsphereIntel::FixNVEAsphereIntel(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphereIntel::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/INTEL/fix_nvt_sllod_intel.cpp b/src/INTEL/fix_nvt_sllod_intel.cpp
index bc13d1d677..eb11c8a7bb 100644
--- a/src/INTEL/fix_nvt_sllod_intel.cpp
+++ b/src/INTEL/fix_nvt_sllod_intel.cpp
@@ -70,7 +70,7 @@ void FixNVTSllodIntel::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index e80f542716..65163acb48 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -43,17 +43,17 @@ using namespace InterLayer;
 #define PGDELTA 1
 
 static const char cite_ilp_tmd[] =
-"ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
-   "@Article{Ouyang2021\n"
-   "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
-   "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
-   "  title = {Anisotropic Interlayer Force Field for Transition\n"
-   "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
-   "  journal = {J.~Chem.\\ Theory Comput.},\n"
-   " volume   = 17,\n"
-   " pages    = {7237--7245}\n"
-   " year     = 2021,\n"
-   "}\n\n";
+    "ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
+    "@Article{Ouyang2021\n"
+    "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
+    "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
+    "  title = {Anisotropic Interlayer Force Field for Transition\n"
+    "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
+    "  journal = {J.~Chem.\\ Theory Comput.},\n"
+    " volume   = 17,\n"
+    " pages    = {7237--7245}\n"
+    " year     = 2021,\n"
+    "}\n\n";
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 3427d6fb57..94c182026a 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -121,7 +121,7 @@ void KimInteractions::do_setup(int narg, char **arg)
 
   int ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) {
-    auto fix_store = dynamic_cast<FixStoreKIM *>( modify->fix[ifix]);
+    auto fix_store = dynamic_cast<FixStoreKIM *>(modify->fix[ifix]);
     model_name = (char *)fix_store->getptr("model_name");
     simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model");
   } else error->all(FLERR, "Must use 'kim init' before 'kim interactions'");
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index f3d1815aed..4851338367 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -158,7 +158,7 @@ void KimQuery::command(int narg, char **arg)
       // check if we had a kim init command by finding fix STORE/KIM
       const int ifix = modify->find_fix("KIM_MODEL_STORE");
       if (ifix >= 0) {
-        auto fix_store = dynamic_cast<FixStoreKIM *>( modify->fix[ifix]);
+        auto fix_store = dynamic_cast<FixStoreKIM *>(modify->fix[ifix]);
         char *model_name_c = (char *) fix_store->getptr("model_name");
         model_name = model_name_c;
       } else {
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index dd37d1a838..3746f62a81 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -1633,7 +1633,7 @@ void AtomVecAngleKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1642,6 +1642,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h
index 5dec05f9db..193d4b7635 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.h
+++ b/src/KOKKOS/atom_vec_angle_kokkos.h
@@ -51,7 +51,7 @@ class AtomVecAngleKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 0a78b42227..e291c10c39 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -824,13 +824,14 @@ void AtomVecAtomicKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecAtomicKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h
index bc4004d2c0..410a0f66e2 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.h
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.h
@@ -44,7 +44,7 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   void pack_data(double **) override;
   void write_data(FILE *, int, double **) override;
   double memory_usage() override;
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index ea70f15dcb..bc5db852ae 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -1059,7 +1059,7 @@ void AtomVecBondKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atomKK->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1068,6 +1068,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h
index eb3fca3130..573438ed41 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.h
+++ b/src/KOKKOS/atom_vec_bond_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecBondKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 3c0e1d46bb..0cf39938d9 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -957,13 +957,14 @@ void AtomVecChargeKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h
index ceca4c8688..10b482fca5 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.h
+++ b/src/KOKKOS/atom_vec_charge_kokkos.h
@@ -46,7 +46,7 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int , const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 1b7ccd97d0..9176de6a67 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -1719,13 +1719,14 @@ void AtomVecDPDKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecDPDKokkos::data_atom(double *coord, imageint imagetmp,
-                                 const std::vector<std::string> &values)
+                                 const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h
index 1a6b62f4af..338e0f6004 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.h
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.h
@@ -54,7 +54,7 @@ class AtomVecDPDKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 7322a75b11..807953ef41 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -1491,7 +1491,7 @@ void AtomVecFullKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1500,6 +1500,7 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h
index c1fa9242f4..9fc25b509e 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.h
+++ b/src/KOKKOS/atom_vec_full_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecFullKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index c733e5fe18..d9c3aa89f7 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -971,7 +971,7 @@ void AtomVecHybridKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
 
@@ -980,6 +980,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp,
 
   h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom h_type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h
index 6578ecdb9e..f633460634 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.h
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h
@@ -57,7 +57,7 @@ class AtomVecHybridKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override {return 0;}
   void data_vel(int, const std::vector<std::string> &) override;
   void pack_data(double **) override;
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 123adedbdf..a9f229c969 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -1892,7 +1892,7 @@ void AtomVecMolecularKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
-                                       const std::vector<std::string> &values)
+                                       const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1901,6 +1901,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h
index 418d800c7b..cca7c3c6d9 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.h
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.h
@@ -51,7 +51,7 @@ class AtomVecMolecularKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 206d6c832c..fa952beb5f 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -2546,13 +2546,14 @@ void AtomVecSphereKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h
index 05bfeb6eb4..fee46ff5cf 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.h
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.h
@@ -58,7 +58,7 @@ class AtomVecSphereKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void data_vel(int, const std::vector<std::string> &) override;
   int data_vel_hybrid(int, const std::vector<std::string> &, int) override;
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp
index 7722241756..3d22cbd183 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp
@@ -1058,13 +1058,14 @@ void AtomVecSpinKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecSpinKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h
index ab0d14e08e..3f48ad323a 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.h
+++ b/src/KOKKOS/atom_vec_spin_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecSpinKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
index 1ddf943e7d..a2ba6bff63 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
@@ -46,7 +46,7 @@ template <class DeviceType> class ComputeAveSphereAtomKokkos : public ComputeAve
   void operator()(TagComputeAveSphereAtom, const int &) const;
 
  private:
-  double adof,mvv2e,mv2d,boltz;
+  double adof, mvv2e, mv2d, boltz;
 
   typename AT::t_x_array x;
   typename AT::t_v_array v;
diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h
index d365dec029..3d15be9e2b 100644
--- a/src/KSPACE/fft3d.h
+++ b/src/KSPACE/fft3d.h
@@ -13,7 +13,6 @@
 
 #include <mpi.h>
 
-
 #include "lmpfftsettings.h"
 
 // -------------------------------------------------------------------------
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index b1717a891d..b4beaa9766 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -249,8 +249,8 @@ void PairBuckLongCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // setup force tables
@@ -264,7 +264,7 @@ void PairBuckLongCoulLong::init_style()
     int list_style = NeighConst::REQ_DEFAULT;
 
     if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-      auto respa = dynamic_cast<Respa *>( update->integrate);
+      auto respa = dynamic_cast<Respa *>(update->integrate);
       if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
       if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
     }
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index 6e39a4f56f..d1ca3117e9 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -690,7 +690,7 @@ void PairLJCharmmCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -713,8 +713,8 @@ void PairLJCharmmCoulLong::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     cut_in_off = cut_respa[0];
     cut_in_on = cut_respa[1];
     cut_out_on = cut_respa[2];
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index a4741a56a2..02dd4ac541 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -741,7 +741,7 @@ void PairLJCharmmfswCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -775,8 +775,8 @@ void PairLJCharmmfswCoulLong::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
       error->all(FLERR,"Pair cutoff < Respa interior cutoff");
     if (cut_lj_inner < cut_respa[1])
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 0ffdde24de..da9a783dec 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -658,7 +658,7 @@ void PairLJCutCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -669,8 +669,8 @@ void PairLJCutCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 742f424b95..c1bba53d75 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -242,8 +242,8 @@ void PairLJLongCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // setup force tables
@@ -257,7 +257,7 @@ void PairLJLongCoulLong::init_style()
     int list_style = NeighConst::REQ_DEFAULT;
 
     if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-      auto respa = dynamic_cast<Respa *>( update->integrate);
+      auto respa = dynamic_cast<Respa *>(update->integrate);
       if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
       if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
     }
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index 71df0d0c8b..f97162cd40 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -24,6 +24,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "group.h"
 #include "memory.h"
 #include "modify.h"
 #include "update.h"
@@ -54,6 +55,8 @@ extern "C" {
 FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
+  if (narg < 3) utils::missing_cmd_args(FLERR, "fix latte", error);
+
   if (strcmp(update->unit_style,"metal") != 0)
     error->all(FLERR,"Must use units metal with fix latte command");
 
@@ -63,8 +66,6 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   if (LATTE_ABIVERSION != latte_abiversion())
     error->all(FLERR,"LAMMPS is linked against incompatible LATTE library");
 
-  if (narg != 4) error->all(FLERR,"Illegal fix latte command");
-
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
@@ -72,21 +73,37 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   virial_global_flag = 1;
   thermo_energy = thermo_virial = 1;
 
-  // store ID of compute pe/atom used to generate Coulomb potential for LATTE
-  // null pointer means LATTE will compute Coulombic potential
+  // process optional args
 
   coulomb = 0;
   id_pe = nullptr;
+  exclude = 0;
+  id_exclude = nullptr;
 
-  if (strcmp(arg[3],"NULL") != 0) {
-    coulomb = 1;
-    error->all(FLERR,"Fix latte does not yet support a LAMMPS calculation of a Coulomb potential");
+  int iarg = 3;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"coulomb") == 0) {
+      if (iarg+2 > narg)
+        utils::missing_cmd_args(FLERR, "fix latte coulomb", error);
+      coulomb = 1;
+      error->all(FLERR,"Fix latte does not yet support LAMMPS calculation of a Coulomb potential");
+      delete[] id_pe;
+      id_pe = utils::strdup(arg[iarg+1]);
+      c_pe = modify->get_compute_by_id(id_pe);
+      if (!c_pe) error->all(FLERR,"Could not find fix latte compute ID {}", id_pe);
+      if (c_pe->peatomflag == 0) error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
+      iarg += 2;
 
-    id_pe = utils::strdup(arg[3]);
-    c_pe = modify->get_compute_by_id(id_pe);
-    if (!c_pe) error->all(FLERR,"Could not find fix latte compute ID {}", id_pe);
-    if (c_pe->peatomflag == 0)
-      error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
+    } else if (strcmp(arg[iarg],"exclude") == 0) {
+      if (iarg+2 > narg)
+        utils::missing_cmd_args(FLERR, "fix latte exclude", error);
+      exclude = 1;
+      delete[] id_exclude;
+      id_exclude = utils::strdup(arg[iarg+1]);
+      iarg += 2;
+
+    } else
+      error->all(FLERR, "Unknown fix latte keyword: {}", arg[iarg]);
   }
 
   // initializations
@@ -103,6 +120,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
 FixLatte::~FixLatte()
 {
   delete[] id_pe;
+  delete[] id_exclude;
   memory->destroy(qpotential);
   memory->destroy(flatte);
 }
@@ -130,9 +148,8 @@ void FixLatte::init()
   if (coulomb) {
     if (atom->q_flag == 0 || force->pair == nullptr || force->kspace == nullptr)
       error->all(FLERR,"Fix latte cannot compute Coulomb potential");
-
     c_pe = modify->get_compute_by_id(id_pe);
-    if (!c_pe) error->all(FLERR,"Could not find fix latte compute ID {}", id_pe);
+    if (!c_pe) error->all(FLERR,"Fix latte could not find Coulomb compute ID {}",id_pe);
   }
 
   // must be fully periodic or fully non-periodic
@@ -149,6 +166,18 @@ void FixLatte::init()
     memory->create(qpotential,atom->nlocal,"latte:qpotential");
     memory->create(flatte,atom->nlocal,3,"latte:flatte");
   }
+
+  // extract pointer to exclusion_group variable from id_exclude
+  // exclusion_group is index of a group the Fix defines
+
+  if (exclude) {
+    Fix *f_exclude = modify->get_fix_by_id(id_exclude);
+    if (!f_exclude) error->all(FLERR,"Fix latte could not find exclude fix ID {}", id_exclude);
+    int dim;
+    exclusion_group_ptr = (int *) f_exclude->extract("exclusion_group", dim);
+    if (!exclusion_group_ptr || dim != 0)
+      error->all(FLERR,"Fix latte could not query exclude_group of fix ID {}", id_exclude);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -162,18 +191,20 @@ void FixLatte::init_list(int /*id*/, NeighList * /*ptr*/)
 
 void FixLatte::setup(int vflag)
 {
-  newsystem = 1;
+  natoms_last = -1;
+  setupflag = 1;
   post_force(vflag);
-  newsystem = 0;
+  setupflag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixLatte::min_setup(int vflag)
 {
-  newsystem = 1;
+  natoms_last = -1;
+  setupflag = 1;
   post_force(vflag);
-  newsystem = 0;
+  setupflag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -234,37 +265,48 @@ void FixLatte::post_force(int vflag)
   neighflag = 0;
 
   // set flags used by LATTE
-  // NOTE: LATTE does not compute per-atom energies or virials
+  // note that LATTE does not compute per-atom energies or virials
 
-  int flags[6];
+  flags_latte[0] = pbcflag;   // 1 for fully periodic, 0 for fully non-periodic
+  flags_latte[1] = coulombflag;  // 1 for LAMMPS computes Coulombics, 0 for LATTE
+  flags_latte[2] = eflag_atom;   // 1 to return per-atom energies, 0 for no
+  flags_latte[3] = vflag_global && thermo_virial; // 1 to return global/per-atom
+  flags_latte[4] = vflag_atom && thermo_virial;   //   virial, 0 for no
+  flags_latte[5] = neighflag;    // 1 to pass neighbor list to LATTE, 0 for no
 
-  flags[0] = pbcflag;         // 1 for fully periodic, 0 for fully non-periodic
-  flags[1] = coulombflag;     // 1 for LAMMPS computes Coulombics, 0 for LATTE
-  flags[2] = eflag_atom;      // 1 to return per-atom energies, 0 for no
-  flags[3] = vflag_global && thermo_virial;    // 1 to return global/per-atom
-  flags[4] = vflag_atom && thermo_virial;      //   virial, 0 for no
-  flags[5] = neighflag;       // 1 to pass neighbor list to LATTE, 0 for no
+  // newsystem flag determines whether LATTE treats snapshot
+  //   as new system (more work) or increment to last system
+  // if setup or atom count changed then newsystem = 1
+  // else newsystem = 0
 
-  // setup LATTE arguments
+  if (setupflag || atom->natoms != natoms_last) newsystem = 1;
+  else newsystem = 0;
 
-  int natoms = atom->nlocal;
-  double *coords = &atom->x[0][0];
-  int *type = atom->type;
-  int ntypes = atom->ntypes;
-  double *mass = &atom->mass[1];
-  double *boxlo = domain->boxlo;
-  double *boxhi = domain->boxhi;
-  double *forces;
-  bool latteerror = false;
-  if (coulomb) forces = &flatte[0][0];
-  else forces = &atom->f[0][0];
-  int maxiter = -1;
+  // setup arguments for latte() function and invoke it
+  // either for all atoms or excluding some atoms
+  // in latter case, need to construct reduced-size per-atom vectors/arrays
 
-  latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy,
-        &domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
-        &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror);
+  if (!exclude) latte_wrapper_all();
+  else {
+    int anyexclude = 0;
 
-  if (latteerror) error->all(FLERR,"Internal LATTE problem");
+    int exclusion_group = *exclusion_group_ptr;
+    if (exclusion_group) {
+      int excludebit = group->bitmask[exclusion_group];
+
+      int *mask = atom->mask;
+      int nlocal = atom->nlocal;
+
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & excludebit) anyexclude = 1;
+    }
+
+    if (!anyexclude) latte_wrapper_all();
+    else latte_wrapper_exclude();
+  }
+
+  newsystem = 0;
+  natoms_last = atom->natoms;
 
   // sum LATTE forces to LAMMPS forces
   // e.g. LAMMPS may compute Coulombics at some point
@@ -280,6 +322,110 @@ void FixLatte::post_force(int vflag)
   }
 }
 
+/* ----------------------------------------------------------------------
+   invoke LATTE on all LAMMPS atoms
+------------------------------------------------------------------------- */
+
+void FixLatte::latte_wrapper_all()
+{
+  int natoms = atom->nlocal;
+  double *coords = &atom->x[0][0];
+  int *types = atom->type;
+  int ntypes = atom->ntypes;
+  double *mass = &atom->mass[1];
+  double *boxlo = domain->boxlo;
+  double *boxhi = domain->boxhi;
+  double *forces;
+  bool latteerror = false;
+  if (coulomb) forces = &flatte[0][0];
+  else forces = &atom->f[0][0];
+  int maxiter = -1;
+
+  latte(flags_latte,&natoms,coords,types,&ntypes,mass,boxlo,boxhi,
+        &domain->xy,&domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
+        &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror);
+
+  if (latteerror) error->all(FLERR,"Internal LATTE problem");
+}
+
+/* ----------------------------------------------------------------------
+   invoke LATTE on only LAMMPS atoms not in exclude group
+------------------------------------------------------------------------- */
+
+void FixLatte::latte_wrapper_exclude()
+{
+  int m;
+
+  int exclusion_group = *exclusion_group_ptr;
+  int excludebit = group->bitmask[exclusion_group];
+
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  // nlatte = number of non-excluded atoms to pass to LATTE
+
+  int nlatte = 0;
+  for (int i = 0; i < nlocal; i++)
+    if (!(mask[i] & excludebit)) nlatte++;
+
+  // created compressed type vector and coords array
+
+  int *typeinclude;
+  double **xinclude,**finclude;
+  memory->create(typeinclude,nlatte,"latte:typeinclude");
+  memory->create(xinclude,nlatte,3,"latte:xinclude");
+  memory->create(finclude,nlatte,3,"latte:finclude");
+
+  double *coords = &xinclude[0][0];
+  int *types = typeinclude;
+  double *forces = &finclude[0][0];
+
+  double **x = atom->x;
+  int *type = atom->type;
+
+  nlatte = 0;
+  m = 0;
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & excludebit) continue;
+    types[nlatte] = type[i];
+    nlatte++;
+    coords[m+0] = x[i][0];
+    coords[m+1] = x[i][1];
+    coords[m+2] = x[i][2];
+    m += 3;
+  }
+
+  int ntypes = atom->ntypes;
+  double *mass = &atom->mass[1];
+  double *boxlo = domain->boxlo;
+  double *boxhi = domain->boxhi;
+  bool latteerror = false;
+  int maxiter = -1;
+
+  latte(flags_latte,&nlatte,coords,types,&ntypes,mass,boxlo,boxhi,
+        &domain->xy,&domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
+        &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror);
+
+  if (latteerror) error->all(FLERR,"Internal LATTE problem");
+
+  // expand compressed forces array
+
+  double **f = atom->f;
+
+  m = 0;
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & excludebit) continue;
+    f[i][0] = forces[m+0];
+    f[i][1] = forces[m+1];
+    f[i][2] = forces[m+2];
+    m += 3;
+  }
+
+  memory->destroy(typeinclude);
+  memory->destroy(xinclude);
+  memory->destroy(finclude);
+}
+
 /* ---------------------------------------------------------------------- */
 
 void FixLatte::min_post_force(int vflag)
diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h
index 894940e1e2..18730e7f5e 100644
--- a/src/LATTE/fix_latte.h
+++ b/src/LATTE/fix_latte.h
@@ -44,17 +44,26 @@ class FixLatte : public Fix {
   double memory_usage() override;
 
  protected:
-  char *id_pe;
   int coulomb, pbcflag, pe_peratom, virial_global, virial_peratom, neighflag;
+  int exclude, excludebit;
   int eflag_caller;
+  char *id_pe,*id_exclude;
+  int *exclusion_group_ptr;
+  int setupflag, newsystem;
+  bigint natoms_last;
 
-  int nmax, newsystem;
+  int flags_latte[6];
+
+  int nmax;
   double *qpotential;
   double **flatte;
   double latte_energy;
 
   class NeighList *list;
   class Compute *c_pe;
+
+  void latte_wrapper_all();
+  void latte_wrapper_exclude();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/MACHDYN/pair_smd_tlsph.cpp b/src/MACHDYN/pair_smd_tlsph.cpp
index 6a55948426..6c8f286fe5 100644
--- a/src/MACHDYN/pair_smd_tlsph.cpp
+++ b/src/MACHDYN/pair_smd_tlsph.cpp
@@ -143,11 +143,11 @@ void PairTlsph::PreCompute() {
   int nlocal = atom->nlocal;
   int jnum, jj, i, j, itype, idim;
 
-  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->partner;
-  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->npartner;
-  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wfd_list;
-  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wf_list;
-  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->degradation_ij;
+  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->partner;
+  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->npartner;
+  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wfd_list;
+  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wf_list;
+  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->degradation_ij;
   double r0, r0Sq, wf, wfd, h, irad, voli, volj, scale, shepardWeight;
   Vector3d dx, dx0, dv, g;
   Matrix3d Ktmp, Ftmp, Fdottmp, L, U, eye;
@@ -421,12 +421,12 @@ void PairTlsph::ComputeForces(int eflag, int vflag) {
   Vector3d xi, xj, vi, vj, f_visc, sumForces, f_spring;
   int periodic = (domain->xperiodic || domain->yperiodic || domain->zperiodic);
 
-  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->partner;
-  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->npartner;
-  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wfd_list;
-  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wf_list;
-  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->degradation_ij;
-  float **energy_per_bond = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->energy_per_bond;
+  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->partner;
+  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->npartner;
+  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wfd_list;
+  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wf_list;
+  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->degradation_ij;
+  float **energy_per_bond = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->energy_per_bond;
   Matrix3d eye;
   eye.setIdentity();
 
@@ -1612,7 +1612,7 @@ void PairTlsph::init_style() {
     fixarg[2] = (char *) "SMD_TLSPH_NEIGHBORS";
     modify->add_fix(3, fixarg);
     delete[] fixarg;
-    fix_tlsph_reference_configuration = dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[modify->nfix - 1]);
+    fix_tlsph_reference_configuration = dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[modify->nfix - 1]);
     fix_tlsph_reference_configuration->pair = this;
   }
 
diff --git a/src/MACHDYN/pair_smd_tlsph.h b/src/MACHDYN/pair_smd_tlsph.h
index abcf05ba75..6b4cb229a5 100644
--- a/src/MACHDYN/pair_smd_tlsph.h
+++ b/src/MACHDYN/pair_smd_tlsph.h
@@ -59,17 +59,17 @@ class PairTlsph : public Pair {
   void PreCompute();
   void ComputeForces(int eflag, int vflag);
   void effective_longitudinal_modulus(const int itype, const double dt, const double d_iso,
-                                      const double p_rate, const Eigen::Matrix3d& d_dev,
-                                      const Eigen::Matrix3d& sigma_dev_rate, const double damage,
+                                      const double p_rate, const Eigen::Matrix3d &d_dev,
+                                      const Eigen::Matrix3d &sigma_dev_rate, const double damage,
                                       double &K_eff, double &mu_eff, double &M_eff);
 
   void ComputePressure(const int i, const double rho, const double mass_specific_energy,
                        const double vol_specific_energy, const double pInitial, const double d_iso,
                        double &pFinal, double &p_rate);
-  void ComputeStressDeviator(const int i, const Eigen::Matrix3d& sigmaInitial_dev,
-                             const Eigen::Matrix3d& d_dev, Eigen::Matrix3d &sigmaFinal_dev,
+  void ComputeStressDeviator(const int i, const Eigen::Matrix3d &sigmaInitial_dev,
+                             const Eigen::Matrix3d &d_dev, Eigen::Matrix3d &sigmaFinal_dev,
                              Eigen::Matrix3d &sigma_dev_rate, double &plastic_strain_increment);
-  void ComputeDamage(const int i, const Eigen::Matrix3d& strain, const Eigen::Matrix3d& sigmaFinal,
+  void ComputeDamage(const int i, const Eigen::Matrix3d &strain, const Eigen::Matrix3d &sigmaFinal,
                      Eigen::Matrix3d &sigma_damaged);
 
  protected:
diff --git a/src/MACHDYN/pair_smd_triangulated_surface.h b/src/MACHDYN/pair_smd_triangulated_surface.h
index 64acae2576..0c07d81a3a 100644
--- a/src/MACHDYN/pair_smd_triangulated_surface.h
+++ b/src/MACHDYN/pair_smd_triangulated_surface.h
@@ -47,8 +47,8 @@ class PairTriSurf : public Pair {
   void init_style() override;
   void init_list(int, class NeighList *) override;
   double memory_usage() override;
-  void PointTriangleDistance(const Eigen::Vector3d& P, const Eigen::Vector3d& TRI1,
-                             const Eigen::Vector3d& TRI2, const Eigen::Vector3d& TRI3,
+  void PointTriangleDistance(const Eigen::Vector3d &P, const Eigen::Vector3d &TRI1,
+                             const Eigen::Vector3d &TRI2, const Eigen::Vector3d &TRI3,
                              Eigen::Vector3d &CP, double &dist);
   double clamp(const double a, const double min, const double max);
   void *extract(const char *, int &) override;
diff --git a/src/MACHDYN/pair_smd_ulsph.h b/src/MACHDYN/pair_smd_ulsph.h
index 4f50367e8e..0cd6eefb83 100644
--- a/src/MACHDYN/pair_smd_ulsph.h
+++ b/src/MACHDYN/pair_smd_ulsph.h
@@ -53,12 +53,13 @@ class PairULSPH : public Pair {
   void *extract(const char *, int &) override;
   void PreCompute();
   void PreCompute_DensitySummation();
-  double effective_shear_modulus(const Eigen::Matrix3d& d_dev, const Eigen::Matrix3d& deltaStressDev,
-                                 const double dt, const int itype);
+  double effective_shear_modulus(const Eigen::Matrix3d &d_dev,
+                                 const Eigen::Matrix3d &deltaStressDev, const double dt,
+                                 const int itype);
 
   Eigen::Vector3d ComputeHourglassForce(const int i, const int itype, const int j, const int jtype,
-                                        const Eigen::Vector3d& dv, const Eigen::Vector3d& xij,
-                                        const Eigen::Vector3d& g, const double c_ij,
+                                        const Eigen::Vector3d &dv, const Eigen::Vector3d &xij,
+                                        const Eigen::Vector3d &g, const double c_ij,
                                         const double mu_ij, const double rho_ij);
 
  protected:
diff --git a/src/MACHDYN/smd_material_models.h b/src/MACHDYN/smd_material_models.h
index dd7130d77a..769b2aa375 100644
--- a/src/MACHDYN/smd_material_models.h
+++ b/src/MACHDYN/smd_material_models.h
@@ -44,18 +44,18 @@ void PerfectGasEOS(const double gamma, const double vol, const double mass, cons
 /*
  * Material strength models
  */
-void LinearStrength(const double mu, const Eigen::Matrix3d& sigmaInitial_dev,
-                    const Eigen::Matrix3d& d_dev, const double dt, Eigen::Matrix3d &sigmaFinal_dev__,
-                    Eigen::Matrix3d &sigma_dev_rate__);
+void LinearStrength(const double mu, const Eigen::Matrix3d &sigmaInitial_dev,
+                    const Eigen::Matrix3d &d_dev, const double dt,
+                    Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__);
 void LinearPlasticStrength(const double G, const double yieldStress,
-                           const Eigen::Matrix3d& sigmaInitial_dev, const Eigen::Matrix3d& d_dev,
+                           const Eigen::Matrix3d &sigmaInitial_dev, const Eigen::Matrix3d &d_dev,
                            const double dt, Eigen::Matrix3d &sigmaFinal_dev__,
                            Eigen::Matrix3d &sigma_dev_rate__, double &plastic_strain_increment);
 void JohnsonCookStrength(const double G, const double cp, const double espec, const double A,
                          const double B, const double a, const double C, const double epdot0,
                          const double T0, const double Tmelt, const double M, const double dt,
                          const double ep, const double epdot,
-                         const Eigen::Matrix3d& sigmaInitial_dev, const Eigen::Matrix3d& d_dev,
+                         const Eigen::Matrix3d &sigmaInitial_dev, const Eigen::Matrix3d &d_dev,
                          Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__,
                          double &plastic_strain_increment);
 
@@ -63,9 +63,9 @@ void JohnsonCookStrength(const double G, const double cp, const double espec, co
  * Damage models
  */
 
-bool IsotropicMaxStrainDamage(const Eigen::Matrix3d& E, const double maxStrain);
-bool IsotropicMaxStressDamage(const Eigen::Matrix3d& E, const double maxStrain);
-double JohnsonCookFailureStrain(const double p, const Eigen::Matrix3d& Sdev, const double d1,
+bool IsotropicMaxStrainDamage(const Eigen::Matrix3d &E, const double maxStrain);
+bool IsotropicMaxStressDamage(const Eigen::Matrix3d &E, const double maxStrain);
+double JohnsonCookFailureStrain(const double p, const Eigen::Matrix3d &Sdev, const double d1,
                                 const double d2, const double d3, const double d4,
                                 const double epdot0, const double epdot);
 
diff --git a/src/MANIFOLD/fix_manifoldforce.cpp b/src/MANIFOLD/fix_manifoldforce.cpp
index 7542205f8f..9e56b624d7 100644
--- a/src/MANIFOLD/fix_manifoldforce.cpp
+++ b/src/MANIFOLD/fix_manifoldforce.cpp
@@ -124,11 +124,11 @@ void FixManifoldForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/MANIFOLD/manifold.h b/src/MANIFOLD/manifold.h
index 5cabe459b2..ab4319fd80 100644
--- a/src/MANIFOLD/manifold.h
+++ b/src/MANIFOLD/manifold.h
@@ -83,7 +83,10 @@ namespace user_manifold {
     return largest;
   }
 
-  inline double dot(double *a, double *b) { return a[0] * b[0] + a[1] * b[1] + a[2] * b[2]; }
+  inline double dot(double *a, double *b)
+  {
+    return a[0] * b[0] + a[1] * b[1] + a[2] * b[2];
+  }
 
 }    // namespace user_manifold
 
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index cf9441da1e..23a4d49566 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -119,14 +119,14 @@ void FixQEQComb::init()
   if (!atom->q_flag)
     error->all(FLERR,"Fix qeq/comb requires atom attribute q");
 
-  comb3 = dynamic_cast<PairComb3 *>( force->pair_match("^comb3",0));
-  if (!comb3) comb = dynamic_cast<PairComb *>( force->pair_match("^comb",0));
+  comb3 = dynamic_cast<PairComb3 *>(force->pair_match("^comb3",0));
+  if (!comb3) comb = dynamic_cast<PairComb *>(force->pair_match("^comb",0));
 
   if (comb == nullptr && comb3 == nullptr)
     error->all(FLERR,"Must use pair_style comb or comb3 with fix qeq/comb");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -154,9 +154,9 @@ void FixQEQComb::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
   firstflag = 0;
 }
diff --git a/src/MANYBODY/pair_meam_spline.h b/src/MANYBODY/pair_meam_spline.h
index 34ebb7858f..5d692b98f2 100644
--- a/src/MANYBODY/pair_meam_spline.h
+++ b/src/MANYBODY/pair_meam_spline.h
@@ -197,10 +197,16 @@ class PairMEAMSpline : public Pair {
     }
 
     /// Returns the number of bytes used by this function object.
-    double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; }
+    double memory_usage() const
+    {
+      return sizeof(*this) + sizeof(X[0]) * N * 3;
+    }
 
     /// Returns the cutoff radius of this function.
-    double cutoff() const { return X[N - 1]; }
+    double cutoff() const
+    {
+      return X[N - 1];
+    }
 
     /// Writes a Gnuplot script that plots the spline function.
     void writeGnuplot(const char *filename, const char *title = nullptr) const;
diff --git a/src/MANYBODY/pair_meam_sw_spline.h b/src/MANYBODY/pair_meam_sw_spline.h
index 8e91ac0b2f..b2f5fd7f67 100644
--- a/src/MANYBODY/pair_meam_sw_spline.h
+++ b/src/MANYBODY/pair_meam_sw_spline.h
@@ -187,10 +187,16 @@ class PairMEAMSWSpline : public Pair {
     }
 
     /// Returns the number of bytes used by this function object.
-    double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; }
+    double memory_usage() const
+    {
+      return sizeof(*this) + sizeof(X[0]) * N * 3;
+    }
 
     /// Returns the cutoff radius of this function.
-    double cutoff() const { return X[N - 1]; }
+    double cutoff() const
+    {
+      return X[N - 1];
+    }
 
     /// Writes a Gnuplot script that plots the spline function.
     void writeGnuplot(const char *filename, const char *title = nullptr) const;
diff --git a/src/MANYBODY/pair_sw_angle_table.h b/src/MANYBODY/pair_sw_angle_table.h
index e8ff8f82cd..04404210bd 100644
--- a/src/MANYBODY/pair_sw_angle_table.h
+++ b/src/MANYBODY/pair_sw_angle_table.h
@@ -55,8 +55,8 @@ class PairSWAngleTable : public PairSW {
   ParamTable *table_params;    // tabulated parameter set for an I-J-K interaction
 
   void read_file(char *) override;
-  void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *,
-                       double *, double *, int, double &);
+  void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *, double *,
+                       double *, int, double &);
 
   void read_table(Table *, char *, char *);
   void spline_table(Table *);
diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index 71408d8aed..7bd70e93ec 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -149,7 +149,7 @@ int FixBondBreak::setmask()
 void FixBondBreak::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // enable angle/dihedral/improper breaking if any defined
 
diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h
index 6fdb6a3a20..630b6cac90 100644
--- a/src/MC/fix_bond_break.h
+++ b/src/MC/fix_bond_break.h
@@ -26,6 +26,7 @@ namespace LAMMPS_NS {
 
 class FixBondBreak : public Fix {
   friend class FixSRPREACT;
+
  public:
   FixBondBreak(class LAMMPS *, int, char **);
   ~FixBondBreak() override;
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 2550e881d6..6651dd9d13 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -235,7 +235,7 @@ int FixBondCreate::setmask()
 void FixBondCreate::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check cutoff for iatomtype,jatomtype
 
diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h
index 469394af32..9fc77cc427 100644
--- a/src/MC/fix_bond_create.h
+++ b/src/MC/fix_bond_create.h
@@ -26,6 +26,7 @@ namespace LAMMPS_NS {
 
 class FixBondCreate : public Fix {
   friend class FixSRPREACT;
+
  public:
   FixBondCreate(class LAMMPS *, int, char **);
   ~FixBondCreate() override;
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 0cc6590d5a..ef1ad324b0 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -2573,3 +2573,17 @@ void FixGCMC::grow_molecule_arrays(int nmolatoms) {
     molq = memory->grow(molq,nmaxmolatoms,"gcmc:molq");
     molimage = memory->grow(molimage,nmaxmolatoms,"gcmc:molimage");
 }
+
+
+/* ----------------------------------------------------------------------
+   extract variable which stores index of exclusion group
+------------------------------------------------------------------------- */
+
+void *FixGCMC::extract(const char *name, int &dim)
+{
+  if (strcmp(name,"exclusion_group") == 0) {
+    dim = 0;
+    return (void *) &exclusion_group;
+  }
+  return nullptr;
+}
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index d945b82346..2bdd9eb461 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -31,32 +31,11 @@ class FixGCMC : public Fix {
   int setmask() override;
   void init() override;
   void pre_exchange() override;
-  void attempt_atomic_translation();
-  void attempt_atomic_deletion();
-  void attempt_atomic_insertion();
-  void attempt_molecule_translation();
-  void attempt_molecule_rotation();
-  void attempt_molecule_deletion();
-  void attempt_molecule_insertion();
-  void attempt_atomic_translation_full();
-  void attempt_atomic_deletion_full();
-  void attempt_atomic_insertion_full();
-  void attempt_molecule_translation_full();
-  void attempt_molecule_rotation_full();
-  void attempt_molecule_deletion_full();
-  void attempt_molecule_insertion_full();
-  double energy(int, int, tagint, double *);
-  double molecule_energy(tagint);
-  double energy_full();
-  int pick_random_gas_atom();
-  tagint pick_random_gas_molecule();
-  void toggle_intramolecular(int);
-  void update_gas_atoms_list();
   double compute_vector(int) override;
   double memory_usage() override;
   void write_restart(FILE *) override;
   void restart(char *) override;
-  void grow_molecule_arrays(int);
+  void *extract(const char *, int &);
 
  private:
   int molecule_group, molecule_group_bit;
@@ -139,7 +118,35 @@ class FixGCMC : public Fix {
 
   class Compute *c_pe;
 
+  // private methods
+
   void options(int, char **);
+
+  void attempt_atomic_translation();
+  void attempt_atomic_deletion();
+  void attempt_atomic_insertion();
+  void attempt_molecule_translation();
+  void attempt_molecule_rotation();
+  void attempt_molecule_deletion();
+  void attempt_molecule_insertion();
+  void attempt_atomic_translation_full();
+  void attempt_atomic_deletion_full();
+  void attempt_atomic_insertion_full();
+  void attempt_molecule_translation_full();
+  void attempt_molecule_rotation_full();
+  void attempt_molecule_deletion_full();
+  void attempt_molecule_insertion_full();
+
+  double energy(int, int, tagint, double *);
+  double energy_full();
+  double molecule_energy(tagint);
+
+  int pick_random_gas_atom();
+  tagint pick_random_gas_molecule();
+  void toggle_intramolecular(int);
+  void update_gas_atoms_list();
+
+  void grow_molecule_arrays(int);
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
index 84a2391031..611e67602a 100644
--- a/src/MESONT/pair_mesocnt_viscous.h
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -21,7 +21,6 @@ PairStyle(mesocnt/viscous, PairMesoCNTViscous);
 // clang-format on
 #else
 
-
 #ifndef LMP_PAIR_MESOCNT_VISCOUS_H
 #define LMP_PAIR_MESOCNT_VISCOUS_H
 
diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp
index 33a7aa5d2b..4a4a077cb4 100644
--- a/src/MISC/fix_imd.cpp
+++ b/src/MISC/fix_imd.cpp
@@ -590,7 +590,7 @@ int FixIMD::setmask()
 void FixIMD::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp
index f4f9abc629..e82e98448f 100644
--- a/src/MISC/fix_srp.cpp
+++ b/src/MISC/fix_srp.cpp
@@ -116,7 +116,7 @@ void FixSRP::init()
   // because this fix's pre_exchange() creates per-atom data structure
   // that data must be current for atom migration to carry it along
 
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (ifix == this) break;
     if (ifix->pre_exchange_migrate)
       error->all(FLERR,"Fix {} comes after a fix which migrates atoms in pre_exchange", style);
diff --git a/src/MISC/pair_srp_react.cpp b/src/MISC/pair_srp_react.cpp
index 25975c7fb0..4a3f260fe0 100644
--- a/src/MISC/pair_srp_react.cpp
+++ b/src/MISC/pair_srp_react.cpp
@@ -72,7 +72,7 @@ PairSRPREACT::PairSRPREACT(LAMMPS *lmp) :
 
   // pair srp/react has its own fix, hence delete fix srp instance
   // created in the constructor of pair srp
-  for (auto ifix : modify->get_fix_by_style("SRP"))
+  for (auto &ifix : modify->get_fix_by_style("SRP"))
     modify->delete_fix(ifix->id);
 
   // similar to fix SRP, create fix SRP REACT instance here with unique fix id
diff --git a/src/ML-IAP/mliap_descriptor_snap.h b/src/ML-IAP/mliap_descriptor_snap.h
index b49ff6d2cc..2939252629 100644
--- a/src/ML-IAP/mliap_descriptor_snap.h
+++ b/src/ML-IAP/mliap_descriptor_snap.h
@@ -42,8 +42,8 @@ class MLIAPDescriptorSNAP : public MLIAPDescriptor {
   int switchinnerflag;
   double rfac0, rmin0;
 
-  double* sinnerelem;
-  double* dinnerelem;
+  double *sinnerelem;
+  double *dinnerelem;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp
index acbf2ed92d..50347cd4f5 100644
--- a/src/ML-IAP/mliap_model_python.cpp
+++ b/src/ML-IAP/mliap_model_python.cpp
@@ -19,6 +19,7 @@
 
 #include "mliap_model_python.h"
 
+#include "comm.h"
 #include "error.h"
 #include "lmppython.h"
 #include "mliap_data.h"
@@ -26,7 +27,6 @@
 #include "pair_mliap.h"
 #include "python_compat.h"
 #include "utils.h"
-#include "comm.h"
 
 #include <Python.h>
 
diff --git a/src/ML-RANN/rann_activation.h b/src/ML-RANN/rann_activation.h
index ce2074acda..e35056efa6 100644
--- a/src/ML-RANN/rann_activation.h
+++ b/src/ML-RANN/rann_activation.h
@@ -53,11 +53,20 @@ namespace RANN {
   Activation::~Activation() {}
 
   //default is linear activation (no change).
-  double Activation::activation_function(double A) { return A; }
+  double Activation::activation_function(double A)
+  {
+    return A;
+  }
 
-  double Activation::dactivation_function(double) { return 1.0; }
+  double Activation::dactivation_function(double)
+  {
+    return 1.0;
+  }
 
-  double Activation::ddactivation_function(double) { return 0.0; }
+  double Activation::ddactivation_function(double)
+  {
+    return 0.0;
+  }
 }    // namespace RANN
 }    // namespace LAMMPS_NS
 
diff --git a/src/ML-RANN/rann_activation_linear.h b/src/ML-RANN/rann_activation_linear.h
index 8f0d65f35c..5fd30e086c 100644
--- a/src/ML-RANN/rann_activation_linear.h
+++ b/src/ML-RANN/rann_activation_linear.h
@@ -49,11 +49,20 @@ namespace RANN {
     style = "linear";
   }
 
-  double Activation_linear::activation_function(double A) { return A; }
+  double Activation_linear::activation_function(double A)
+  {
+    return A;
+  }
 
-  double Activation_linear::dactivation_function(double) { return 1.0; }
+  double Activation_linear::dactivation_function(double)
+  {
+    return 1.0;
+  }
 
-  double Activation_linear::ddactivation_function(double) { return 0.0; }
+  double Activation_linear::ddactivation_function(double)
+  {
+    return 0.0;
+  }
 }    // namespace RANN
 }    // namespace LAMMPS_NS
 
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 76fe03a03b..4970584a12 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -227,7 +227,7 @@ void ComputeSNAGridLocal::compute_local()
         const double ztmp = xgrid[2];
 
         // currently, all grid points are type 1
-	// not clear what a better choice would be
+        // not clear what a better choice would be
 
         const int itype = 1;
         int ielem = 0;
diff --git a/src/ML-SNAP/pair_snap.h b/src/ML-SNAP/pair_snap.h
index fc7c41a6ce..60de13f268 100644
--- a/src/ML-SNAP/pair_snap.h
+++ b/src/ML-SNAP/pair_snap.h
@@ -62,7 +62,7 @@ class PairSNAP : public Pair {
   int switchinnerflag;    // inner cutoff switch
   double *sinnerelem;     // element inner cutoff midpoint
   double *dinnerelem;     // element inner cutoff half-width
-  int chunksize,parallel_thresh;
+  int chunksize, parallel_thresh;
   double rfac0, rmin0, wj1, wj2;
   int rcutfacflag, twojmaxflag;    // flags for required parameters
   int beta_max;                    // length of beta
diff --git a/src/ML-SNAP/sna.h b/src/ML-SNAP/sna.h
index d35d7bd4fd..0ba749028e 100644
--- a/src/ML-SNAP/sna.h
+++ b/src/ML-SNAP/sna.h
@@ -77,8 +77,8 @@ class SNA : protected Pointers {
 
   // only allocated for switch_inner_flag=1
 
-  double *sinnerij; // short inner cutoff midpoint list
-  double *dinnerij; // short inner half-width list
+  double *sinnerij;    // short inner cutoff midpoint list
+  double *dinnerij;    // short inner half-width list
 
   // only allocated for chem_flag=1
 
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index b384294a89..a0137ab40c 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -189,7 +189,7 @@ void FixCMAP::init()
   newton_bond = force->newton_bond;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -203,9 +203,9 @@ void FixCMAP::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/OPENMP/fix_nh_asphere_omp.cpp b/src/OPENMP/fix_nh_asphere_omp.cpp
index 554a0d52b6..4b93706f32 100644
--- a/src/OPENMP/fix_nh_asphere_omp.cpp
+++ b/src/OPENMP/fix_nh_asphere_omp.cpp
@@ -43,7 +43,7 @@ FixNHAsphereOMP::FixNHAsphereOMP(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHAsphereOMP::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nvt/nph/npt asphere requires atom style ellipsoid");
 
diff --git a/src/OPENMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp
index c9ee6c153f..866592728d 100644
--- a/src/OPENMP/fix_nvt_sllod_omp.cpp
+++ b/src/OPENMP/fix_nvt_sllod_omp.cpp
@@ -78,7 +78,7 @@ void FixNVTSllodOMP::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (utils::strmatch(modify->fix[i]->style,"^deform")) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/omp with inconsistent fix "
                    "deform remap option");
       break;
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
index b979ade28f..159dd27f41 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
@@ -116,7 +116,6 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
index ddcf364c60..113536408d 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
@@ -116,7 +116,6 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp
index 7112681b06..c860514f6e 100644
--- a/src/OPENMP/pair_reaxff_omp.cpp
+++ b/src/OPENMP/pair_reaxff_omp.cpp
@@ -136,7 +136,7 @@ void PairReaxFFOMP::init_style()
                    "increased neighbor list skin.");
 
   if (fix_reaxff == nullptr)
-    fix_reaxff = dynamic_cast<FixReaxFF *>( modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
+    fix_reaxff = dynamic_cast<FixReaxFF *>(modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
 
   api->control->nthreads = comm->nthreads;
 }
diff --git a/src/ORIENT/fix_orient_bcc.cpp b/src/ORIENT/fix_orient_bcc.cpp
index c8979794e8..a97123a33d 100644
--- a/src/ORIENT/fix_orient_bcc.cpp
+++ b/src/ORIENT/fix_orient_bcc.cpp
@@ -202,7 +202,7 @@ int FixOrientBCC::setmask()
 void FixOrientBCC::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -225,9 +225,9 @@ void FixOrientBCC::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/ORIENT/fix_orient_eco.cpp b/src/ORIENT/fix_orient_eco.cpp
index 5f725a9e06..b34ce8e33a 100644
--- a/src/ORIENT/fix_orient_eco.cpp
+++ b/src/ORIENT/fix_orient_eco.cpp
@@ -176,7 +176,7 @@ void FixOrientECO::init() {
   MPI_Bcast(&inv_norm_fac, 1, MPI_DOUBLE, 0, world);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels - 1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
   }
 
@@ -197,9 +197,9 @@ void FixOrientECO::setup(int vflag) {
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa, 0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/ORIENT/fix_orient_fcc.cpp b/src/ORIENT/fix_orient_fcc.cpp
index 069d4b58fc..57a6e5ffd8 100644
--- a/src/ORIENT/fix_orient_fcc.cpp
+++ b/src/ORIENT/fix_orient_fcc.cpp
@@ -199,7 +199,7 @@ int FixOrientFCC::setmask()
 void FixOrientFCC::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -222,9 +222,9 @@ void FixOrientFCC::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp
index 5451cd31e2..1ca241d20a 100644
--- a/src/PLUGIN/plugin.cpp
+++ b/src/PLUGIN/plugin.cpp
@@ -369,7 +369,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
 
     // must delete all compute instances using this compute style
 
-    for (auto icompute : lmp->modify->get_compute_by_style(name))
+    for (auto &icompute : lmp->modify->get_compute_by_style(name))
       lmp->modify->delete_compute(icompute->id);
 
   } else if (pstyle == "fix") {
@@ -380,7 +380,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
 
     // must delete all fix instances using this fix style
 
-    for (auto ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id);
+    for (auto &ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id);
 
   } else if (pstyle == "region") {
 
@@ -388,7 +388,8 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
     auto found = region_map->find(name);
     if (found != region_map->end()) region_map->erase(name);
 
-    for (auto iregion : lmp->domain->get_region_by_style(name)) lmp->domain->delete_region(iregion);
+    for (auto &iregion : lmp->domain->get_region_by_style(name))
+      lmp->domain->delete_region(iregion);
 
   } else if (pstyle == "command") {
 
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index b2b0366b9e..312208f4d9 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -354,7 +354,7 @@ void FixPOEMS::init()
 
   if (earlyflag) {
     bool pflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (utils::strmatch(ifix->style, "^poems")) pflag = true;
       if (pflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         if (comm->me == 0)
@@ -365,7 +365,7 @@ void FixPOEMS::init()
 
   // error if npt,nph fix comes before rigid fix
   bool pflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (!pflag && utils::strmatch(ifix->style, "np[th]"))
       error->all(FLERR, "POEMS fix must come before NPT/NPH fix");
     if (utils::strmatch(ifix->style, "^poems")) pflag = true;
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index b586ecb9d9..aec84947a1 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -308,7 +308,7 @@ void FixQEq::init()
     error->warning(FLERR,"Fix efield is ignored during charge equilibration");
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // compute net charge and print warning if too large
 
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index d4dc68ace2..429fcc79d6 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -81,8 +81,8 @@ void FixQEqFire::init()
     if (comm->me == 0)
       error->warning(FLERR,"Fix qeq/fire tolerance may be too small for damped fires");
 
-  comb3 = dynamic_cast<PairComb3 *>( force->pair_match("^comb3",0));
-  if (!comb3) comb = dynamic_cast<PairComb *>( force->pair_match("^comb",0));
+  comb3 = dynamic_cast<PairComb3 *>(force->pair_match("^comb3",0));
+  if (!comb3) comb = dynamic_cast<PairComb *>(force->pair_match("^comb",0));
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QTB/fix_qtb.cpp b/src/QTB/fix_qtb.cpp
index f9faf2475c..217e386953 100644
--- a/src/QTB/fix_qtb.cpp
+++ b/src/QTB/fix_qtb.cpp
@@ -218,7 +218,7 @@ void FixQTB::init()
 
   // respa
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ----------------------------------------------------------------------
@@ -229,9 +229,9 @@ void FixQTB::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 60bd6fa82d..a76d11630c 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -794,7 +794,7 @@ void FixBondReact::init()
 {
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check cutoff for iatomtype,jatomtype
   for (int i = 0; i < nreacts; i++) {
diff --git a/src/REAXFF/compute_spec_atom.cpp b/src/REAXFF/compute_spec_atom.cpp
index 1df4ae559b..117ee0c862 100644
--- a/src/REAXFF/compute_spec_atom.cpp
+++ b/src/REAXFF/compute_spec_atom.cpp
@@ -40,7 +40,7 @@ ComputeSpecAtom::ComputeSpecAtom(LAMMPS *lmp, int narg, char **arg) :
   else size_peratom_cols = nvalues;
 
   // get reference to ReaxFF pair style
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
 
   pack_choice = new FnPtrPack[nvalues];
 
diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index 6c03683518..f0d58ae120 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -141,7 +141,7 @@ FixQEqReaxFF::FixQEqReaxFF(LAMMPS *lmp, int narg, char **arg) :
   // perform initial allocation of atom-based arrays
   // register with Atom class
 
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
 
   s_hist = t_hist = nullptr;
   atom->add_callback(Atom::GROW);
@@ -395,7 +395,7 @@ void FixQEqReaxFF::init()
 
   efield = nullptr;
   auto fixes = modify->get_fix_by_style("^efield");
-  if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>( fixes.front());
+  if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>(fixes.front());
   else if (fixes.size() > 1)
     error->all(FLERR, "There may be only one fix efield instance used with fix {}", style);
 
@@ -423,7 +423,7 @@ void FixQEqReaxFF::init()
   init_taper();
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp
index 4b96cb21a1..3eba1e205d 100644
--- a/src/REAXFF/fix_reaxff_bonds.cpp
+++ b/src/REAXFF/fix_reaxff_bonds.cpp
@@ -101,7 +101,7 @@ void FixReaxFFBonds::setup(int /*vflag*/)
 
 void FixReaxFFBonds::init()
 {
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
   if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without "
                                 "pair_style reaxff, reaxff/kk, or reaxff/omp");
 }
diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index f38b6fb1c5..7307621a83 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -189,43 +189,43 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
       iarg += ntypes + 1;
 
       // delete species
-    } else if (strcmp(arg[iarg],"delete") == 0) {
+    } else if (strcmp(arg[iarg], "delete") == 0) {
       delflag = 1;
       delete[] filedel;
-      filedel = utils::strdup(arg[iarg+1]);
+      filedel = utils::strdup(arg[iarg + 1]);
       if (me == 0) {
         fdel = fopen(filedel, "w");
-        if (!fdel) error->one(FLERR,"Cannot open fix reaxff/species delete file {}: {}",
-                              filedel, utils::getsyserror());
+        if (!fdel)
+          error->one(FLERR, "Cannot open fix reaxff/species delete file {}: {}", filedel,
+                     utils::getsyserror());
       }
 
       del_opened = 1;
 
-      if (strcmp(arg[iarg+2],"masslimit") == 0) {
-        if (iarg+5 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
+      if (strcmp(arg[iarg + 2], "masslimit") == 0) {
+        if (iarg + 5 > narg) error->all(FLERR, "Illegal fix reaxff/species command");
         masslimitflag = 1;
-        massmin = atof(arg[iarg+3]);
-        massmax = atof(arg[iarg+4]);
+        massmin = atof(arg[iarg + 3]);
+        massmax = atof(arg[iarg + 4]);
         iarg += 5;
-      } else if (strcmp(arg[iarg+2],"specieslist") == 0) {
+      } else if (strcmp(arg[iarg + 2], "specieslist") == 0) {
         specieslistflag = 1;
-        ndelspec = atoi(arg[iarg+3]);
-        if (iarg+ndelspec+4 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
+        ndelspec = atoi(arg[iarg + 3]);
+        if (iarg + ndelspec + 4 > narg) error->all(FLERR, "Illegal fix reaxff/species command");
 
         del_species.resize(ndelspec);
-        for (int i = 0; i < ndelspec; i ++)
-          del_species[i] = arg[iarg+4+i];
+        for (int i = 0; i < ndelspec; i++) del_species[i] = arg[iarg + 4 + i];
 
         if (me == 0) {
-          fprintf(fdel,"Timestep");
-          for (i = 0; i < ndelspec; i++)
-            fprintf(fdel,"\t%s",del_species[i].c_str());
-          fprintf(fdel,"\n");
+          fprintf(fdel, "Timestep");
+          for (i = 0; i < ndelspec; i++) fprintf(fdel, "\t%s", del_species[i].c_str());
+          fprintf(fdel, "\n");
           fflush(fdel);
         }
 
         iarg += ndelspec + 4;
-      } else error->all(FLERR, "Illegal fix reaxff/species command");
+      } else
+        error->all(FLERR, "Illegal fix reaxff/species command");
 
       // position of molecules
     } else if (strcmp(arg[iarg], "position") == 0) {
@@ -524,17 +524,19 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole)
   MPI_Allreduce(&lo, &idlo, 1, MPI_INT, MPI_MIN, world);
   MPI_Allreduce(&hi, &idhi, 1, MPI_INT, MPI_MAX, world);
   int nlen = idhi - idlo + 1;
-  if (nlen <= 0) {  // no atoms in group
+  if (nlen <= 0) {    // no atoms in group
     Nmole = 0;
     return;
   }
   if (idlo == ntotal)
     if (me == 0)
-      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group {}",group->names[igroup]);
+      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group {}",
+                     group->names[igroup]);
 
   MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
   if (flagall && me == 0)
-    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group {}", group->names[igroup]);
+    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group {}",
+                   group->names[igroup]);
 
   memory->create(molmap, nlen, "reaxff/species:molmap");
   for (n = 0; n < nlen; n++) molmap[n] = 0;
@@ -628,13 +630,13 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec)
           if (MolName[ntypes * k + l] != Name[l]) flag_spec = 1;
         if (flag_spec == 0) {
           NMol[k]++;
-          Mol2Spec[m-1] = k;
+          Mol2Spec[m - 1] = k;
         }
         flag_identity *= flag_spec;
       }
       if (Nspec == 0 || flag_identity == 1) {
         for (l = 0; l < ntypes; l++) MolName[ntypes * Nspec + l] = Name[l];
-        Mol2Spec[m-1] = Nspec;
+        Mol2Spec[m - 1] = Nspec;
         Nspec++;
       }
     }
@@ -844,8 +846,10 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
   memory->create(Nameall, ntypes, "reaxff/species:Nameall");
 
   int ndelcomm;
-  if (masslimitflag) ndelcomm = Nspec;
-  else ndelcomm = ndelspec;
+  if (masslimitflag)
+    ndelcomm = Nspec;
+  else
+    ndelcomm = ndelspec;
 
   double *deletecount;
   memory->create(deletecount, ndelcomm, "reaxff/species:deletecount");
@@ -863,7 +867,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       if (!(mask[i] & groupbit)) continue;
       cid = nint(clusterID[i]);
       if (cid == m) {
-        itype = atom->type[i]-1;
+        itype = atom->type[i] - 1;
         Name[itype]++;
         count++;
         marklist[nmarklist++] = i;
@@ -877,14 +881,16 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
     MPI_Allreduce(Name, Nameall, ntypes, MPI_INT, MPI_SUM, world);
     for (n = 0; n < ntypes; n++) Name[n] = Nameall[n];
 
-    MPI_Allreduce(&localmass, &totalmass, 1 , MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(&localmass, &totalmass, 1, MPI_DOUBLE, MPI_SUM, world);
 
     species_str = "";
     for (j = 0; j < ntypes; j++) {
       if (Name[j] != 0) {
-        if (eletype) species_str += eletype[j];
-        else species_str += ele[j];
-        if (Name[j] != 1) species_str += fmt::format("{}",Name[j]);
+        if (eletype)
+          species_str += eletype[j];
+        else
+          species_str += ele[j];
+        if (Name[j] != 1) species_str += fmt::format("{}", Name[j]);
       }
     }
 
@@ -895,7 +901,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       if (totalmass > massmin && totalmass < massmax) {
         for (j = 0; j < nmarklist; j++) {
           mark[marklist[j]] = 1;
-          deletecount[Mol2Spec[m-1]] += 1.0 / (double) count;
+          deletecount[Mol2Spec[m - 1]] += 1.0 / (double) count;
         }
       }
     } else {
@@ -916,9 +922,9 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
   // delete atoms. loop in reverse order to avoid copying marked atoms
 
   ndel = ndelone = 0;
-  for (i = atom->nlocal-1; i >= 0; i--) {
+  for (i = atom->nlocal - 1; i >= 0; i--) {
     if (mark[i] == 1) {
-      avec->copy(atom->nlocal-1,i,1);
+      avec->copy(atom->nlocal - 1, i, 1);
       atom->nlocal--;
       ndelone++;
     }
@@ -928,8 +934,10 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
 
   atom->natoms -= ndel;
 
-  if (me == 0) MPI_Reduce(MPI_IN_PLACE, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
-  else MPI_Reduce(deletecount, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
+  if (me == 0)
+    MPI_Reduce(MPI_IN_PLACE, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
+  else
+    MPI_Reduce(deletecount, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
 
   if (me == 0) {
     if (masslimitflag) {
@@ -941,11 +949,13 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
             printflag = 1;
           }
           fprintf(fdel, " %g ", deletecount[m]);
-          for (j = 0; j < ntypes; j ++) {
+          for (j = 0; j < ntypes; j++) {
             int itemp = MolName[ntypes * m + j];
             if (itemp != 0) {
-              if (eletype) fprintf(fdel, "%s", eletype[j]);
-              else fprintf(fdel, "%c", ele[j]);
+              if (eletype)
+                fprintf(fdel, "%s", eletype[j]);
+              else
+                fprintf(fdel, "%c", ele[j]);
               if (itemp != 1) fprintf(fdel, "%d", itemp);
             }
           }
@@ -962,9 +972,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
 
       if (writeflag) {
         fmt::print(fdel, "{}", update->ntimestep);
-        for (i = 0; i < ndelspec; i++) {
-          fprintf(fdel, "\t%g", deletecount[i]);
-        }
+        for (i = 0; i < ndelspec; i++) { fprintf(fdel, "\t%g", deletecount[i]); }
         fprintf(fdel, "\n");
         fflush(fdel);
       }
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index b08a167431..f3ab23bf06 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -374,7 +374,7 @@ void PairReaxFF::init_style()
                    "increased neighbor list skin.");
 
   if (fix_reaxff == nullptr)
-    fix_reaxff = dynamic_cast<FixReaxFF *>( modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
+    fix_reaxff = dynamic_cast<FixReaxFF *>(modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -468,7 +468,7 @@ void PairReaxFF::compute(int eflag, int vflag)
 
   if (api->system->acks2_flag) {
     auto ifix = modify->get_fix_by_style("^acks2/reax").front();
-    api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>( ifix))->get_s();
+    api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>(ifix))->get_s();
   }
 
   // setup data structures
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index 6a8791de71..7d08955803 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -69,7 +69,7 @@ void ComputeEventDisplace::init()
     int ifix = modify->find_fix(id_event);
     if (ifix < 0) error->all(FLERR,
                              "Could not find compute event/displace fix ID");
-    fix_event = dynamic_cast<FixEvent*>( modify->fix[ifix]);
+    fix_event = dynamic_cast<FixEvent*>(modify->fix[ifix]);
 
     if (strcmp(fix_event->style,"EVENT/PRD") != 0 &&
         strcmp(fix_event->style,"EVENT/TAD") != 0 &&
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index f13711f213..7b402a1729 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -86,7 +86,7 @@ void Hyper::command(int narg, char **arg)
   } else {
     int ifix = modify->find_fix(id_fix);
     if (ifix < 0) error->all(FLERR,"Could not find fix ID for hyper");
-    fix_hyper = dynamic_cast<FixHyper *>( modify->fix[ifix]);
+    fix_hyper = dynamic_cast<FixHyper *>(modify->fix[ifix]);
     int dim;
     int *hyperflag = (int *) fix_hyper->extract("hyperflag",dim);
     if (hyperflag == nullptr || *hyperflag == 0)
@@ -98,7 +98,7 @@ void Hyper::command(int narg, char **arg)
 
   // create FixEventHyper class to store event and pre-quench states
 
-  fix_event = dynamic_cast<FixEventHyper *>( modify->add_fix("hyper_event all EVENT/HYPER"));
+  fix_event = dynamic_cast<FixEventHyper *>(modify->add_fix("hyper_event all EVENT/HYPER"));
 
   // create Finish for timing output
 
@@ -109,7 +109,7 @@ void Hyper::command(int narg, char **arg)
 
   int icompute = modify->find_compute(id_compute);
   if (icompute < 0) error->all(FLERR,"Could not find compute ID for hyper");
-  compute_event = dynamic_cast<ComputeEventDisplace *>( modify->compute[icompute]);
+  compute_event = dynamic_cast<ComputeEventDisplace *>(modify->compute[icompute]);
   compute_event->reset_extra_compute_fix("hyper_event");
 
   // reset reneighboring criteria since will perform minimizations
@@ -152,10 +152,10 @@ void Hyper::command(int narg, char **arg)
 
   // cannot use hyper with time-dependent fixes or regions
 
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->time_depend) error->all(FLERR,"Cannot use hyper with a time-dependent fix defined");
 
-  for (auto reg : domain->get_region_list())
+  for (auto &reg : domain->get_region_list())
     if (reg->dynamic_check())
       error->all(FLERR,"Cannot use hyper with a time-dependent region defined");
 
@@ -177,7 +177,7 @@ void Hyper::command(int narg, char **arg)
 
   fix_event->store_state_quench();
   quench(1);
-  if (dumpflag) for (auto idump : dumplist) idump->write();
+  if (dumpflag) for (auto &idump : dumplist) idump->write();
   fix_event->store_event();
   if (hyperenable) fix_hyper->build_bond_list(0);
   fix_event->restore_state_quench();
@@ -206,7 +206,7 @@ void Hyper::command(int narg, char **arg)
       nevent++;
       nevent_atoms += ecount;
 
-      if (dumpflag) for (auto idump : dumplist) idump->write();
+      if (dumpflag) for (auto &idump : dumplist) idump->write();
       fix_event->store_event();
       if (hyperenable) fix_hyper->build_bond_list(ecount);
 
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index a811dabfd5..e80668a687 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -178,7 +178,7 @@ void NEB::run()
   if (fixes.size() != 1)
     error->all(FLERR,"NEB requires use of exactly one fix neb instance");
 
-  fneb = dynamic_cast<FixNEB *>( fixes[0]);
+  fneb = dynamic_cast<FixNEB *>(fixes[0]);
   if (verbose) numall =7;
   else  numall = 4;
   memory->create(all,nreplica,numall,"neb:all");
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 79d09080ec..e09807e565 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -167,7 +167,7 @@ void PRD::command(int narg, char **arg)
 
   // create FixEventPRD class to store event and pre-quench states
 
-  fix_event = dynamic_cast<FixEventPRD *>( modify->add_fix("prd_event all EVENT/PRD"));
+  fix_event = dynamic_cast<FixEventPRD *>(modify->add_fix("prd_event all EVENT/PRD"));
 
   // create Finish for timing output
 
@@ -229,10 +229,10 @@ void PRD::command(int narg, char **arg)
 
   // cannot use PRD with time-dependent fixes or regions
 
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->time_depend) error->all(FLERR,"Cannot use PRD with a time-dependent fix defined");
 
-  for (auto reg : domain->get_region_list())
+  for (auto &reg : domain->get_region_list())
     if (reg->dynamic_check())
       error->all(FLERR,"Cannot use PRD with a time-dependent region defined");
 
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 490e98f168..ceda4fb592 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -844,7 +844,7 @@ void TAD::add_event()
 
   int ievent = n_event_list++;
   fix_event_list[ievent]
-    = dynamic_cast<FixEventTAD *>( modify->add_fix(fmt::format("tad_event_{} all EVENT/TAD", ievent)));
+    = dynamic_cast<FixEventTAD *>(modify->add_fix(fmt::format("tad_event_{} all EVENT/TAD", ievent)));
 
   // store quenched state for new event
 
diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index 6e51e4853f..0d0ad038b1 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -66,8 +66,8 @@ double ComputeERotateRigid::compute_scalar()
 
   if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
     if (strstr(modify->fix[irfix]->style,"/small")) {
-      scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_erotational();
-    } else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_erotational();
+      scalar = (dynamic_cast<FixRigidSmall *>(modify->fix[irfix]))->extract_erotational();
+    } else scalar = (dynamic_cast<FixRigid *>(modify->fix[irfix]))->extract_erotational();
   }
   scalar *= force->mvv2e;
   return scalar;
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index 1b858dea15..b0342ec1f9 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -65,8 +65,8 @@ double ComputeKERigid::compute_scalar()
 
   if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
     if (strstr(modify->fix[irfix]->style,"/small")) {
-      scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_ke();
-    } else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_ke();
+      scalar = (dynamic_cast<FixRigidSmall *>(modify->fix[irfix]))->extract_ke();
+    } else scalar = (dynamic_cast<FixRigid *>(modify->fix[irfix]))->extract_ke();
   }
   scalar *= force->mvv2e;
   return scalar;
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 21b232fdfe..4254acc025 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -111,7 +111,7 @@ void ComputeRigidLocal::init()
   int ifix = modify->find_fix(idrigid);
   if (ifix < 0)
     error->all(FLERR,"FixRigidSmall ID for compute rigid/local does not exist");
-  fixrigid = dynamic_cast<FixRigidSmall *>( modify->fix[ifix]);
+  fixrigid = dynamic_cast<FixRigidSmall *>(modify->fix[ifix]);
 
   int flag = 0;
   if (strstr(fixrigid->style,"rigid/") == nullptr) flag = 1;
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index 6bbd1b7424..fd52de7d84 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -574,7 +574,7 @@ void FixEHEX::com_properties(double *vr, double *sfr, double *sfvr, double *K, d
     mi = (rmass) ? rmass[0] : mass[type[0]];
   else
     mi = 1.0;
-  if ((*mr / mi) < 1.e-14)  error->all(FLERR, "Fix ehex error mass of region is close to zero");
+  if ((*mr / mi) < 1.e-14) error->all(FLERR, "Fix ehex error mass of region is close to zero");
 
   // total kinetic energy of region
 
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index f21d46d576..f0bcf630b7 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -676,21 +676,21 @@ void FixRigid::init()
 
   // atom style pointers to particles that store extra info
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   // warn if more than one rigid fix
   // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) count++;
   if (count > 1 && me == 0) error->warning(FLERR,"More than one fix rigid");
 
   if (earlyflag) {
     bool rflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (ifix->rigid_flag) rflag = true;
       if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         error->warning(FLERR,"Fix {} with ID {} alters forces after fix rigid",
@@ -713,7 +713,7 @@ void FixRigid::init()
   //  error if a fix changing the box comes before rigid fix
 
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (boxflag && utils::strmatch(ifix->style,"^rigid"))
         error->all(FLERR,"Rigid fixes must come before any box changing fix");
     if (ifix->box_change) boxflag = true;
@@ -737,7 +737,7 @@ void FixRigid::init()
   dtq = 0.5 * update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   // setup rigid bodies, using current atom info. if reinitflag is not set,
   // do the initialization only once, b/c properties may not be re-computable
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 622a2f86b0..61491688e9 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -270,7 +270,7 @@ void FixRigidNH::init()
 
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]))
           error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index bd8db90827..ba4de80d15 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -268,7 +268,7 @@ void FixRigidNHSmall::init()
 
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]))
           error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index ec3e58d5f5..d39102f5dc 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -432,9 +432,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
 
   // atom style pointers to particles that store extra info
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   // compute per body forces and torques inside final_integrate() by default
 
@@ -529,13 +529,13 @@ void FixRigidSmall::init()
   // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) count++;
   if (count > 1 && me == 0) error->warning(FLERR,"More than one fix rigid");
 
   if (earlyflag) {
     bool rflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (ifix->rigid_flag) rflag = true;
       if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         error->warning(FLERR,"Fix {} with ID {} alters forces after fix rigid/small",
@@ -558,7 +558,7 @@ void FixRigidSmall::init()
   // error if a fix changing the box comes before rigid fix
 
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (boxflag && utils::strmatch(ifix->style,"^rigid"))
         error->all(FLERR,"Rigid fixes must come before any box changing fix");
     if (ifix->box_change) boxflag = true;
@@ -582,7 +582,7 @@ void FixRigidSmall::init()
   dtq = 0.5 * update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 6673472458..82f35eab59 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -360,7 +360,7 @@ void FixShake::init()
 
   // error if a fix changing the box comes before shake fix
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
    if (boxflag && utils::strmatch(ifix->style,pattern))
      error->all(FLERR,"Fix {} must come before any box changing fix", style);
     if (ifix->box_change) boxflag = true;
@@ -374,10 +374,10 @@ void FixShake::init()
   if (utils::strmatch(update->integrate_style,"^respa")) {
     if (update->whichflag > 0) {
       auto fixes = modify->get_fix_by_style("^RESPA");
-      if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>( fixes.front());
+      if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>(fixes.front());
       else error->all(FLERR,"Run style respa did not create fix RESPA");
     }
-    auto respa_style = dynamic_cast<Respa *>( update->integrate);
+    auto respa_style = dynamic_cast<Respa *>(update->integrate);
     nlevels_respa = respa_style->nlevels;
     loop_respa = respa_style->loop;
     step_respa = respa_style->step;
@@ -3177,9 +3177,9 @@ void FixShake::shake_end_of_step(int vflag) {
     // apply correction to all rRESPA levels
 
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       FixShake::post_force_respa(vflag,ilevel,loop_respa[ilevel]-1);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
     if (!rattle) dtf_inner = step_respa[0] * force->ftm2v;
   }
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index 914b73ea34..2cfedcbf29 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -65,14 +65,14 @@ class FixShake : public Fix {
   double compute_scalar() override;
 
  protected:
-  int vflag_post_force;    // store the vflag of last post_force call
-  int eflag_pre_reverse;   // store the eflag of last pre_reverse call
-  int respa;               // 0 = vel. Verlet, 1 = respa
-  int rattle;              // 0 = SHAKE, 1 = RATTLE
-  double tolerance;        // SHAKE tolerance
-  int max_iter;            // max # of SHAKE iterations
-  int output_every;        // SHAKE stat output every so often
-  bigint next_output;      // timestep for next output
+  int vflag_post_force;     // store the vflag of last post_force call
+  int eflag_pre_reverse;    // store the eflag of last pre_reverse call
+  int respa;                // 0 = vel. Verlet, 1 = respa
+  int rattle;               // 0 = SHAKE, 1 = RATTLE
+  double tolerance;         // SHAKE tolerance
+  int max_iter;             // max # of SHAKE iterations
+  int output_every;         // SHAKE stat output every so often
+  bigint next_output;       // timestep for next output
 
   // settings from input command
   int *bond_flag, *angle_flag;    // bond/angle types to constrain
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 1a7ebde991..3b682f7df5 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -299,7 +299,7 @@ void FixMSST::init()
   if (dftb) {
     for (int i = 0; i < modify->nfix; i++)
       if (utils::strmatch(modify->fix[i]->style,"^external$"))
-        fix_external = dynamic_cast<FixExternal *>( modify->fix[i]);
+        fix_external = dynamic_cast<FixExternal *>(modify->fix[i]);
     if (fix_external == nullptr)
       error->all(FLERR,"Fix msst dftb cannot be used w/out fix external");
   }
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index a6dfdf79d2..ba553335bb 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -112,11 +112,11 @@ void ComputeSpin::init()
   int count = 0;
   if (npairspin == 1) {
     count = 1;
-    spin_pairs[0] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,0));
+    spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
       if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,i));
+        spin_pairs[count] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
         count++;
       }
     }
@@ -141,7 +141,7 @@ void ComputeSpin::init()
   for (iforce = 0; iforce < modify->nfix; iforce++) {
     if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
       precession_spin_flag = 1;
-      lockprecessionspin = dynamic_cast<FixPrecessionSpin *>( modify->fix[iforce]);
+      lockprecessionspin = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
     }
   }
 }
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index a29ce8aa2c..f8aacc0c5c 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -119,9 +119,9 @@ void FixLangevinSpin::init()
 void FixLangevinSpin::setup(int vflag)
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   } else post_force(vflag);
 }
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index e578462526..20240ab2ea 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -206,11 +206,11 @@ void FixNVESpin::init()
   int count1 = 0;
   if (npairspin == 1) {
     count1 = 1;
-    spin_pairs[0] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,0));
+    spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
       if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count1] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,i));
+        spin_pairs[count1] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
         count1++;
       }
     }
@@ -254,7 +254,7 @@ void FixNVESpin::init()
     for (iforce = 0; iforce < modify->nfix; iforce++) {
       if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
         precession_spin_flag = 1;
-        lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>( modify->fix[iforce]);
+        lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
         count2++;
       }
     }
@@ -287,7 +287,7 @@ void FixNVESpin::init()
     for (iforce = 0; iforce < modify->nfix; iforce++) {
       if (utils::strmatch(modify->fix[iforce]->style,"^langevin/spin")) {
         maglangevin_flag = 1;
-        locklangevinspin[count2] = dynamic_cast<FixLangevinSpin *>( modify->fix[iforce]);
+        locklangevinspin[count2] = dynamic_cast<FixLangevinSpin *>(modify->fix[iforce]);
         count2++;
       }
     }
@@ -301,7 +301,7 @@ void FixNVESpin::init()
   for (iforce = 0; iforce < modify->nfix; iforce++) {
     if (utils::strmatch(modify->fix[iforce]->style,"^setforce/spin")) {
       setforce_spin_flag = 1;
-      locksetforcespin = dynamic_cast<FixSetForceSpin *>( modify->fix[iforce]);
+      locksetforcespin = dynamic_cast<FixSetForceSpin *>(modify->fix[iforce]);
     }
   }
 
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 6f4bc10b87..8902857433 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -273,7 +273,7 @@ void FixPrecessionSpin::init()
   K6h = K6/hbar;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -305,9 +305,9 @@ void FixPrecessionSpin::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 381d1827b3..c67ba36d59 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -172,7 +172,7 @@ void NEBSpin::run()
   if (fixes.size() != 1)
     error->all(FLERR,"NEBSpin requires use of exactly one fix neb/spin instance");
 
-  fneb = dynamic_cast<FixNEBSpin *>( fixes[0]);
+  fneb = dynamic_cast<FixNEBSpin *>(fixes[0]);
   if (verbose) numall =7;
   else  numall = 4;
   memory->create(all,nreplica,numall,"neb:all");
diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp
index d236e910c7..4ee6110659 100644
--- a/src/SPIN/pair_spin.cpp
+++ b/src/SPIN/pair_spin.cpp
@@ -96,7 +96,7 @@ void PairSpin::init_style()
 
   auto fixes = modify->get_fix_by_style("^nve/spin");
   if (fixes.size() == 1)
-    lattice_flag = (dynamic_cast<FixNVESpin *>( fixes.front()))->lattice_flag;
+    lattice_flag = (dynamic_cast<FixNVESpin *>(fixes.front()))->lattice_flag;
   else if (fixes.size() > 1)
     error->warning(FLERR,"Using multiple instances of fix nve/spin or neb/spin");
 
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 0cec6fd794..544c92a702 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -61,17 +61,17 @@ enum { SHIFT_NO, SHIFT_YES, SHIFT_POSSIBLE };
 #define MAXITER 20
 
 static const char cite_fix_srd[] =
-   "fix srd command: doi:10.1063/1.3419070\n\n"
-   "@Article{Petersen10,\n"
-   " author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and\n"
-   " G. S. Grest and in 't Veld, P. J. and P. R. Schunk},\n"
-   " title =   {Mesoscale Hydrodynamics via Stochastic Rotation\n"
-   "    Dynamics: Comparison with {L}ennard-{J}ones Fluid},\n"
-   " journal = {J.~Chem.\\ Phys.},\n"
-   " year =    2010,\n"
-   " volume =  132,\n"
-   " pages =   174106\n"
-   "}\n\n";
+    "fix srd command: doi:10.1063/1.3419070\n\n"
+    "@Article{Petersen10,\n"
+    " author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and\n"
+    " G. S. Grest and in 't Veld, P. J. and P. R. Schunk},\n"
+    " title =   {Mesoscale Hydrodynamics via Stochastic Rotation\n"
+    "    Dynamics: Comparison with {L}ennard-{J}ones Fluid},\n"
+    " journal = {J.~Chem.\\ Phys.},\n"
+    " year =    2010,\n"
+    " volume =  132,\n"
+    " pages =   174106\n"
+    "}\n\n";
 
 //#define SRD_DEBUG 1
 //#define SRD_DEBUG_ATOMID 58
diff --git a/src/UEF/compute_pressure_uef.cpp b/src/UEF/compute_pressure_uef.cpp
index da35b7635d..feb524904d 100644
--- a/src/UEF/compute_pressure_uef.cpp
+++ b/src/UEF/compute_pressure_uef.cpp
@@ -57,7 +57,7 @@ void ComputePressureUef::init()
   if (i==modify->nfix)
     error->all(FLERR,"Can't use compute pressure/uef without defining a fix nvt/npt/uef");
   ifix_uef=i;
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_ext_flags(ext_flags);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_ext_flags(ext_flags);
 
   if (strcmp(temperature->style,"temp/uef") != 0)
     error->warning(FLERR,"The temperature used in compute pressure/ued is not of style temp/uef");
@@ -127,7 +127,7 @@ void ComputePressureUef::compute_vector()
     else
     {
       double r[3][3];
-      ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(r);
+      ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(r);
       virial_rot(virial,r);
     }
     if (keflag) {
@@ -158,7 +158,7 @@ void ComputePressureUef::compute_vector()
 ------------------------------------------------------------------------- */
 void ComputePressureUef::update_rot()
 {
-    ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+    ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/UEF/compute_temp_uef.cpp b/src/UEF/compute_temp_uef.cpp
index 8d02317267..9b7e83f920 100644
--- a/src/UEF/compute_temp_uef.cpp
+++ b/src/UEF/compute_temp_uef.cpp
@@ -61,7 +61,7 @@ void ComputeTempUef::compute_vector()
   ComputeTemp::compute_vector();
   if (rot_flag) {
     double rot[3][3];
-    ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+    ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
     virial_rot(vector,rot);
   }
 
diff --git a/src/UEF/dump_cfg_uef.cpp b/src/UEF/dump_cfg_uef.cpp
index c87e1632ef..f5803b499b 100644
--- a/src/UEF/dump_cfg_uef.cpp
+++ b/src/UEF/dump_cfg_uef.cpp
@@ -68,8 +68,8 @@ void DumpCFGUef::write_header(bigint n)
   //   so molecules are not split across periodic box boundaries
 
   double box[3][3],rot[3][3];
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_box(box);
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_box(box);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
   // rot goes from "lab frame" to "upper triangular frame"
   // it's transpose takes the simulation box to the flow frame
   for (int i=0;i<3;i++)
diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index 71b076bddb..ac866e945e 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -274,9 +274,9 @@ void FixNHUef::setup(int j)
     error->all(FLERR,"Initial box is not close enough to the expected uef box");
 
   uefbox->get_rot(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
-  (dynamic_cast<ComputePressureUef*>( pressure))->in_fix = true;
-  (dynamic_cast<ComputePressureUef*>( pressure))->update_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
+  (dynamic_cast<ComputePressureUef*>(pressure))->in_fix = true;
+  (dynamic_cast<ComputePressureUef*>(pressure))->update_rot();
   FixNH::setup(j);
 }
 
@@ -288,12 +288,12 @@ void FixNHUef::initial_integrate(int vflag)
   inv_rotate_x(rot);
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::initial_integrate(vflag);
   rotate_x(rot);
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
@@ -304,12 +304,12 @@ void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
   inv_rotate_x(rot);
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::initial_integrate_respa(vflag,ilevel,iloop);
   rotate_x(rot);
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
@@ -318,14 +318,14 @@ void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
 void FixNHUef::final_integrate()
 {
   // update rot here since it must directly follow the virial calculation
-  (dynamic_cast<ComputePressureUef*>( pressure))->update_rot();
+  (dynamic_cast<ComputePressureUef*>(pressure))->update_rot();
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::final_integrate();
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/angle.cpp b/src/angle.cpp
index 757da3c56f..7044459f9f 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -368,17 +368,17 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
    called by AngleAmoeba for its 4-body angle term
 ------------------------------------------------------------------------- */
 
-void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
-                      double eangle,
+void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond, double eangle,
                       double *f1, double *f2, double *f3, double *f4)
 {
-  double eanglefourth,v[6];
+  double eanglefourth, v[6];
 
   if (eflag_either) {
     if (eflag_global) {
-      if (newton_bond) energy += eangle;
+      if (newton_bond)
+        energy += eangle;
       else {
-        eanglefourth = FOURTH*eangle;
+        eanglefourth = FOURTH * eangle;
         if (i < nlocal) energy += eanglefourth;
         if (j < nlocal) energy += eanglefourth;
         if (k < nlocal) energy += eanglefourth;
@@ -386,7 +386,7 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
       }
     }
     if (eflag_atom) {
-      eanglefourth = FOURTH*eangle;
+      eanglefourth = FOURTH * eangle;
       if (newton_bond || i < nlocal) eatom[i] += eanglefourth;
       if (newton_bond || j < nlocal) eatom[j] += eanglefourth;
       if (newton_bond || k < nlocal) eatom[k] += eanglefourth;
@@ -396,12 +396,12 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
 
   if (vflag_either) {
     double **x = atom->x;
-    v[0] = x[i][0]*f1[0] + x[j][0]*f2[0] + x[k][0]*f3[0] + x[m][0]*f4[0];
-    v[1] = x[i][1]*f1[1] + x[j][1]*f2[1] + x[k][1]*f3[1] + x[m][1]*f4[1];
-    v[2] = x[i][2]*f1[2] + x[j][2]*f2[2] + x[k][2]*f3[2] + x[m][2]*f4[2];
-    v[3] = x[i][0]*f1[1] + x[j][0]*f2[1] + x[k][0]*f3[1] + x[m][0]*f4[1];
-    v[4] = x[i][0]*f1[2] + x[j][0]*f2[2] + x[k][0]*f3[2] + x[m][0]*f4[2];
-    v[5] = x[i][1]*f1[2] + x[j][1]*f2[2] + x[k][1]*f3[2] + x[m][1]*f4[2];
+    v[0] = x[i][0] * f1[0] + x[j][0] * f2[0] + x[k][0] * f3[0] + x[m][0] * f4[0];
+    v[1] = x[i][1] * f1[1] + x[j][1] * f2[1] + x[k][1] * f3[1] + x[m][1] * f4[1];
+    v[2] = x[i][2] * f1[2] + x[j][2] * f2[2] + x[k][2] * f3[2] + x[m][2] * f4[2];
+    v[3] = x[i][0] * f1[1] + x[j][0] * f2[1] + x[k][0] * f3[1] + x[m][0] * f4[1];
+    v[4] = x[i][0] * f1[2] + x[j][0] * f2[2] + x[k][0] * f3[2] + x[m][0] * f4[2];
+    v[5] = x[i][1] * f1[2] + x[j][1] * f2[2] + x[k][1] * f3[2] + x[m][1] * f4[2];
 
     if (vflag_global) {
       if (newton_bond) {
@@ -417,88 +417,87 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
         if (j < nlocal) prefactor += 1.0;
         if (k < nlocal) prefactor += 1.0;
         if (m < nlocal) prefactor += 1.0;
-        virial[0] += prefactor*FOURTH*v[0];
-        virial[1] += prefactor*FOURTH*v[1];
-        virial[2] += prefactor*FOURTH*v[2];
-        virial[3] += prefactor*FOURTH*v[3];
-        virial[4] += prefactor*FOURTH*v[4];
-        virial[5] += prefactor*FOURTH*v[5];
+        virial[0] += prefactor * FOURTH * v[0];
+        virial[1] += prefactor * FOURTH * v[1];
+        virial[2] += prefactor * FOURTH * v[2];
+        virial[3] += prefactor * FOURTH * v[3];
+        virial[4] += prefactor * FOURTH * v[4];
+        virial[5] += prefactor * FOURTH * v[5];
       }
     }
 
     if (vflag_atom) {
       if (newton_bond || i < nlocal) {
-        vatom[i][0] += FOURTH*v[0];
-        vatom[i][1] += FOURTH*v[1];
-        vatom[i][2] += FOURTH*v[2];
-        vatom[i][3] += FOURTH*v[3];
-        vatom[i][4] += FOURTH*v[4];
-        vatom[i][5] += FOURTH*v[5];
+        vatom[i][0] += FOURTH * v[0];
+        vatom[i][1] += FOURTH * v[1];
+        vatom[i][2] += FOURTH * v[2];
+        vatom[i][3] += FOURTH * v[3];
+        vatom[i][4] += FOURTH * v[4];
+        vatom[i][5] += FOURTH * v[5];
       }
       if (newton_bond || j < nlocal) {
-        vatom[j][0] += FOURTH*v[0];
-        vatom[j][1] += FOURTH*v[1];
-        vatom[j][2] += FOURTH*v[2];
-        vatom[j][3] += FOURTH*v[3];
-        vatom[j][4] += FOURTH*v[4];
-        vatom[j][5] += FOURTH*v[5];
+        vatom[j][0] += FOURTH * v[0];
+        vatom[j][1] += FOURTH * v[1];
+        vatom[j][2] += FOURTH * v[2];
+        vatom[j][3] += FOURTH * v[3];
+        vatom[j][4] += FOURTH * v[4];
+        vatom[j][5] += FOURTH * v[5];
       }
       if (newton_bond || k < nlocal) {
-        vatom[k][0] += FOURTH*v[0];
-        vatom[k][1] += FOURTH*v[1];
-        vatom[k][2] += FOURTH*v[2];
-        vatom[k][3] += FOURTH*v[3];
-        vatom[k][4] += FOURTH*v[4];
-        vatom[k][5] += FOURTH*v[5];
+        vatom[k][0] += FOURTH * v[0];
+        vatom[k][1] += FOURTH * v[1];
+        vatom[k][2] += FOURTH * v[2];
+        vatom[k][3] += FOURTH * v[3];
+        vatom[k][4] += FOURTH * v[4];
+        vatom[k][5] += FOURTH * v[5];
       }
       if (newton_bond || m < nlocal) {
-        vatom[m][0] += FOURTH*v[0];
-        vatom[m][1] += FOURTH*v[1];
-        vatom[m][2] += FOURTH*v[2];
-        vatom[m][3] += FOURTH*v[3];
-        vatom[m][4] += FOURTH*v[4];
-        vatom[m][5] += FOURTH*v[5];
+        vatom[m][0] += FOURTH * v[0];
+        vatom[m][1] += FOURTH * v[1];
+        vatom[m][2] += FOURTH * v[2];
+        vatom[m][3] += FOURTH * v[3];
+        vatom[m][4] += FOURTH * v[4];
+        vatom[m][5] += FOURTH * v[5];
       }
     }
   }
 }
 
-
 /* ----------------------------------------------------------------------
    tally energy and virial into global and per-atom accumulators
    called by AngleAmoeba for its 2-body Urey-Bradley H-H bond term
    identical to Bond:ev_tally()
 ------------------------------------------------------------------------- */
 
-void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
-                      double ebond, double fbond,
+void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond, double ebond, double fbond,
                       double delx, double dely, double delz)
 {
-  double ebondhalf,v[6];
+  double ebondhalf, v[6];
 
   if (eflag_either) {
     if (eflag_global) {
-      if (newton_bond) energy += ebond;
+      if (newton_bond)
+        energy += ebond;
       else {
-        ebondhalf = 0.5*ebond;
+        ebondhalf = 0.5 * ebond;
         if (i < nlocal) energy += ebondhalf;
         if (j < nlocal) energy += ebondhalf;
       }
     }
     if (eflag_atom) {
-      ebondhalf = 0.5*ebond;
+      ebondhalf = 0.5 * ebond;
       if (newton_bond || i < nlocal) eatom[i] += ebondhalf;
       if (newton_bond || j < nlocal) eatom[j] += ebondhalf;
     }
   }
 
   if (vflag_either) {
-    v[0] = delx*delx*fbond;
-    v[1] = dely*dely*fbond;
-    v[2] = delz*delz*fbond;
-    v[3] = delx*dely*fbond;
-    v[4] = delx*delz*fbond;
-    v[5] = dely*delz*fbond;
+    v[0] = delx * delx * fbond;
+    v[1] = dely * dely * fbond;
+    v[2] = delz * delz * fbond;
+    v[3] = delx * dely * fbond;
+    v[4] = delx * delz * fbond;
+    v[5] = dely * delz * fbond;
 
     if (vflag_global) {
       if (newton_bond) {
@@ -510,40 +509,40 @@ void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
         virial[5] += v[5];
       } else {
         if (i < nlocal) {
-          virial[0] += 0.5*v[0];
-          virial[1] += 0.5*v[1];
-          virial[2] += 0.5*v[2];
-          virial[3] += 0.5*v[3];
-          virial[4] += 0.5*v[4];
-          virial[5] += 0.5*v[5];
+          virial[0] += 0.5 * v[0];
+          virial[1] += 0.5 * v[1];
+          virial[2] += 0.5 * v[2];
+          virial[3] += 0.5 * v[3];
+          virial[4] += 0.5 * v[4];
+          virial[5] += 0.5 * v[5];
         }
         if (j < nlocal) {
-          virial[0] += 0.5*v[0];
-          virial[1] += 0.5*v[1];
-          virial[2] += 0.5*v[2];
-          virial[3] += 0.5*v[3];
-          virial[4] += 0.5*v[4];
-          virial[5] += 0.5*v[5];
+          virial[0] += 0.5 * v[0];
+          virial[1] += 0.5 * v[1];
+          virial[2] += 0.5 * v[2];
+          virial[3] += 0.5 * v[3];
+          virial[4] += 0.5 * v[4];
+          virial[5] += 0.5 * v[5];
         }
       }
     }
 
     if (vflag_atom) {
       if (newton_bond || i < nlocal) {
-        vatom[i][0] += 0.5*v[0];
-        vatom[i][1] += 0.5*v[1];
-        vatom[i][2] += 0.5*v[2];
-        vatom[i][3] += 0.5*v[3];
-        vatom[i][4] += 0.5*v[4];
-        vatom[i][5] += 0.5*v[5];
+        vatom[i][0] += 0.5 * v[0];
+        vatom[i][1] += 0.5 * v[1];
+        vatom[i][2] += 0.5 * v[2];
+        vatom[i][3] += 0.5 * v[3];
+        vatom[i][4] += 0.5 * v[4];
+        vatom[i][5] += 0.5 * v[5];
       }
       if (newton_bond || j < nlocal) {
-        vatom[j][0] += 0.5*v[0];
-        vatom[j][1] += 0.5*v[1];
-        vatom[j][2] += 0.5*v[2];
-        vatom[j][3] += 0.5*v[3];
-        vatom[j][4] += 0.5*v[4];
-        vatom[j][5] += 0.5*v[5];
+        vatom[j][0] += 0.5 * v[0];
+        vatom[j][1] += 0.5 * v[1];
+        vatom[j][2] += 0.5 * v[2];
+        vatom[j][3] += 0.5 * v[3];
+        vatom[j][4] += 0.5 * v[4];
+        vatom[j][5] += 0.5 * v[5];
       }
     }
   }
diff --git a/src/atom.cpp b/src/atom.cpp
index 500dc4ff1d..f66570e57b 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -24,6 +24,7 @@
 #include "force.h"
 #include "group.h"
 #include "input.h"
+#include "label_map.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -48,14 +49,15 @@ using namespace MathConst;
 
 #define DELTA 1
 #define EPSILON 1.0e-6
+#define MAXLINE 256
 
 /* ----------------------------------------------------------------------
    one instance per AtomVec style in style_atom.h
 ------------------------------------------------------------------------- */
 
-template <typename T> static AtomVec *avec_creator(LAMMPS *lmp)
+template <typename T> static AtomVec *avec_creator(LAMMPS *_lmp)
 {
-  return new T(lmp);
+  return new T(_lmp);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -85,9 +87,9 @@ are updated by the AtomVec class as needed.
  * instances of classes derived from the AtomVec base
  * class, which correspond to the selected atom style.
  *
- * \param  lmp  pointer to the base LAMMPS class */
+ * \param  _lmp  pointer to the base LAMMPS class */
 
-Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
+Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
 {
   natoms = 0;
   nlocal = nghost = nmax = 0;
@@ -222,6 +224,11 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   nmolecule = 0;
   molecules = nullptr;
 
+  // type labels
+
+  lmap = nullptr;
+  types_style = NUMERIC;
+
   // custom atom arrays
 
   nivector = ndvector = niarray = ndarray = 0;
@@ -339,6 +346,10 @@ Atom::~Atom()
   for (int i = 0; i < nmolecule; i++) delete molecules[i];
   memory->sfree(molecules);
 
+  // delete label map
+
+  delete lmap;
+
   // delete per-type arrays
 
   delete[] mass;
@@ -616,6 +627,7 @@ void Atom::set_atomflag_defaults()
   // 3rd customization section: customize by adding new flag
   // identical list as 2nd customization in atom.h
 
+  labelmapflag = 0;
   sphere_flag = ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
   quat_flag = 0;
   peri_flag = electron_flag = 0;
@@ -784,7 +796,7 @@ AtomVec *Atom::style_match(const char *style)
 {
   if (strcmp(atom_style,style) == 0) return avec;
   else if (strcmp(atom_style,"hybrid") == 0) {
-    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>( avec);
+    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>(avec);
     for (int i = 0; i < avec_hybrid->nstyles; i++)
       if (strcmp(avec_hybrid->keywords[i],style) == 0)
         return avec_hybrid->styles[i];
@@ -1032,24 +1044,34 @@ void Atom::deallocate_topology()
 ------------------------------------------------------------------------- */
 
 void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
-                      int type_offset, int shiftflag, double *shift)
+                      int type_offset, int shiftflag, double *shift,
+                      int labelflag, int *ilabel)
 {
   int xptr,iptr;
   imageint imagedata;
   double xdata[3],lamda[3];
   double *coord;
   char *next;
+  std::string typestr;
+  auto location = "Atoms section of data file";
 
   // use the first line to detect and validate the number of words/tokens per line
   next = strchr(buf,'\n');
-  if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
+  if (!next) error->all(FLERR, "Missing data in {}", location);
   *next = '\0';
-  int nwords = utils::trim_and_count_words(buf);
-  *next = '\n';
+  auto values = Tokenizer(buf).as_vector();
+  int nwords = values.size();
+  for (std::size_t i = 0; i < values.size(); ++i) {
+    if (utils::strmatch(values[i], "^#")) {
+      nwords = i;
+      break;
+    }
+  }
 
   if ((nwords != avec->size_data_atom) && (nwords != avec->size_data_atom + 3))
-    error->all(FLERR,"Incorrect atom format in data file: {}", utils::trim(buf));
+    error->all(FLERR,"Incorrect format in {}: {}", location, utils::trim(buf));
 
+  *next = '\n';
   // set bounds for my proc
   // if periodic and I am lo/hi proc, adjust bounds by EPSILON
   // insures all data atoms will be owned even with round-off
@@ -1120,13 +1142,15 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
-    if (values.size() == 0) {
+    auto values = Tokenizer(buf).as_vector();
+    int nvalues = values.size();
+    if ((nvalues == 0) || (utils::strmatch(values[0],"^#.*")))  {
       // skip over empty or comment lines
-    } else if ((int)values.size() != nwords) {
-      error->all(FLERR, "Incorrect atom format in data file: {}", utils::trim(buf));
+    } else if ((nvalues < nwords) ||
+               ((nvalues > nwords) && (!utils::strmatch(values[nwords],"^#")))) {
+      error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
     } else {
       int imx = 0, imy = 0, imz = 0;
       if (imageflag) {
@@ -1161,14 +1185,36 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
           coord[1] >= sublo[1] && coord[1] < subhi[1] &&
           coord[2] >= sublo[2] && coord[2] < subhi[2]) {
-        avec->data_atom(xdata,imagedata,values);
+        avec->data_atom(xdata,imagedata,values,typestr);
+        typestr = utils::utf8_subst(typestr);
         if (id_offset) tag[nlocal-1] += id_offset;
         if (mol_offset) molecule[nlocal-1] += mol_offset;
-        if (type_offset) {
-          type[nlocal-1] += type_offset;
-          if (type[nlocal-1] > ntypes)
-            error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+        switch (utils::is_type(typestr)) {
+          case 0: {    // numeric
+            int itype = utils::inumeric(FLERR, typestr, true, lmp) + type_offset;
+            if ((itype < 1) || (itype > ntypes))
+              error->one(FLERR, "Invalid atom type {} in {}: {}", itype, location,
+                         utils::trim(buf));
+            type[nlocal - 1] = itype;
+            if (labelflag) type[nlocal - 1] = ilabel[itype - 1];
+            break;
+          }
+          case 1: {    // type label
+            if (!labelmapflag)
+              error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            type[nlocal - 1] = lmap->find(typestr, Atom::ATOM);
+            if (type[nlocal - 1] == -1)
+              error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            break;
+          }
+          default:    // invalid
+            error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            break;
         }
+
+        if (type[nlocal-1] <= 0 || type[nlocal-1] > ntypes)
+          error->one(FLERR,"Invalid atom type {} in {}", location, typestr);
       }
     }
     buf = next + 1;
@@ -1217,41 +1263,64 @@ void Atom::data_vels(int n, char *buf, tagint id_offset)
 ------------------------------------------------------------------------- */
 
 void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
-                      int type_offset)
+                      int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Bonds section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Bonds section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty of comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Bonds line is: number(ignored), bond type, atomID 1, atomID 2
+    if (nwords > 0) {
+      if (nwords != 4) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nbondtypes))
+            error->all(FLERR, "Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::BOND);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) || (atom1 == atom2))
-        error->one(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
-      if (itype <= 0 || itype > nbondtypes)
-        error->one(FLERR,"Invalid bond type in {}: {}", location, utils::trim(buf));
+        error->all(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
+      if ((itype <= 0) || (itype > nbondtypes))
+        error->all(FLERR,"Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom1)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1285,37 +1354,60 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
-                       int type_offset)
+                       int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Angles section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Angles section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Angles line is: number(ignored), angle type, atomID 1, atomID 2, atomID 3
+    if (nwords > 0) {
+      if (nwords != 5) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nangletypes))
+            error->all(FLERR, "Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::ANGLE);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1323,7 +1415,7 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
           (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
         error->one(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > nangletypes)
-        error->one(FLERR,"Invalid angle type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR,"Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1369,39 +1461,63 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
-                          int type_offset)
+                          int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3,atom4;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Dihedrals section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Dihedrals section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        atom4 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Dihedrals line is: number(ignored), bond type, atomID 1, atomID 2, atomID 3, atomID 4
+    if (nwords > 0) {
+      if (nwords != 6) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+      atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
         atom4 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > ndihedraltypes))
+            error->all(FLERR, "Invalid dihedral type {} in {}: {}", itype, location,
+                       utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::DIHEDRAL);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1411,7 +1527,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
           (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
         error->one(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > ndihedraltypes)
-        error->one(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR, "Invalid dihedral type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1471,39 +1587,63 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
-                          int type_offset)
+                          int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3,atom4;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Impropers section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Impropers section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        atom4 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Impropers line is: number(ignored), bond type, atomID 1, atomID 2, atomID 3, atomID 4
+    if (nwords > 0) {
+      if (nwords != 6) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+      atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
         atom4 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nimpropertypes))
+            error->all(FLERR, "Invalid improper type {} in {}: {}", itype, location,
+                       utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::IMPROPER);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1513,7 +1653,7 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
           (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
         error->one(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > nimpropertypes)
-        error->one(FLERR, "Invalid improper type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR, "Invalid improper type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1717,30 +1857,64 @@ void Atom::allocate_type_arrays()
    called from reading of data file
    type_offset may be used when reading multiple data files
 ------------------------------------------------------------------------- */
+// clang-format on
 
-void Atom::set_mass(const char *file, int line, const char *str, int type_offset)
+void Atom::set_mass(const char *file, int line, const char *str, int type_offset, int labelflag,
+                    int *ilabel)
 {
-  if (mass == nullptr) error->all(file,line,"Cannot set mass for atom style {}", atom_style);
+  if (mass == nullptr) error->all(file, line, "Cannot set mass for atom style {}", atom_style);
 
   int itype;
   double mass_one;
-  ValueTokenizer values(utils::trim_comment(str));
-  if (values.has_next()) {
-    try {
-      itype = values.next_int() + type_offset;
-      mass_one = values.next_double();
-      if (values.has_next()) throw TokenizerException("Too many tokens", "");
+  auto location = "Masses section of data file";
+  auto values = Tokenizer(str).as_vector();
+  int nwords = values.size();
+  for (std::size_t i = 0; i < values.size(); ++i) {
+    if (utils::strmatch(values[i], "^#")) {
+      nwords = i;
+      break;
+    }
+  }
+  if (nwords != 2) error->all(file, line, "Invalid format in {}: {}", location, str);
+  auto typestr = utils::utf8_subst(values[0]);
 
-      if (itype < 1 || itype > ntypes) throw TokenizerException("Invalid atom type", "");
-      if (mass_one <= 0.0) throw TokenizerException("Invalid mass value", "");
-    } catch (TokenizerException &e) {
-      error->all(file,line,"{} in Masses section of data file: {}", e.what(), utils::trim(str));
+  switch (utils::is_type(typestr)) {
+
+    case 0: {    // numeric
+      itype = utils::inumeric(file, line, typestr, false, lmp);
+      if ((itype < 1) || (itype > ntypes))
+        error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
+      if (labelflag) itype = ilabel[itype - 1];
+      break;
     }
 
-    mass[itype] = mass_one;
-    mass_setflag[itype] = 1;
+    case 1: {    // type label
+      if (!atom->labelmapflag)
+        error->all(file, line, "Invalid atom type in {}: {}", location, utils::trim(str));
+      itype = lmap->find(typestr, Atom::ATOM);
+      if (itype == -1)
+        error->all(file, line, "Unknown atom type {} in {}: {}", typestr, location,
+                   utils::trim(str));
+      break;
+    }
+
+    default:    // invalid
+      itype = -1000000000;
+      error->one(file, line, "Invalid {}: {}", location, utils::trim(str));
+      break;
   }
+  itype += type_offset;
+  mass_one = utils::numeric(file, line, values[1], false, lmp);
+
+  if (itype < 1 || itype > ntypes)
+    error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
+
+  if (mass_one <= 0.0)
+    error->all(file, line, "Invalid mass value {} in {}: {}", mass_one, location, utils::trim(str));
+  mass[itype] = mass_one;
+  mass_setflag[itype] = 1;
 }
+// clang-format off
 
 /* ----------------------------------------------------------------------
    set a mass and flag it as set
@@ -1765,15 +1939,20 @@ void Atom::set_mass(const char *file, int line, int itype, double value)
 
 void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
 {
-  if (mass == nullptr) error->all(file,line, "Cannot set atom mass for atom style {}", atom_style);
+  if (mass == nullptr)
+    error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style);
 
-  int lo,hi;
-  utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error);
+  char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp);
+  if (typestr) arg[0] = typestr;
+
+  int lo, hi;
+  utils::bounds(file, line, arg[0], 1, ntypes, lo, hi, error);
   if ((lo < 1) || (hi > ntypes))
-    error->all(file,line,"Invalid type {} for atom mass {}", arg[1]);
+    error->all(file, line, "Invalid atom type {} for atom mass", arg[0]);
 
-  const double value = utils::numeric(FLERR,arg[1],false,lmp);
-  if (value <= 0.0) error->all(file,line,"Invalid atom mass value {}", value);
+  const double value = utils::numeric(FLERR, arg[1], false, lmp);
+  if (value <= 0.0)
+    error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]);
 
   for (int itype = lo; itype <= hi; itype++) {
     mass[itype] = value;
@@ -1843,7 +2022,7 @@ int Atom::shape_consistency(int itype, double &shapex, double &shapey, double &s
   double one[3] = {-1.0, -1.0, -1.0};
   double *shape;
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( style_match("ellipsoid"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(style_match("ellipsoid"));
   auto bonus = avec_ellipsoid->bonus;
 
   int flag = 0;
@@ -2011,6 +2190,18 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
   }
 }
 
+/* ----------------------------------------------------------------------
+   allocate space for type label map
+------------------------------------------------------------------------- */
+
+void Atom::add_label_map()
+{
+  if (lmp->kokkos)
+    error->all(FLERR, "Label maps are currently not supported with Kokkos");
+  labelmapflag = 1;
+  lmap = new LabelMap(lmp,ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes);
+}
+
 /* ----------------------------------------------------------------------
    reorder owned atoms so those in firstgroup appear first
    called by comm->exchange() if atom_modify first group is set
diff --git a/src/atom.h b/src/atom.h
index 837711d439..70e064c0ff 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -32,6 +32,8 @@ class Atom : protected Pointers {
   enum { DOUBLE, INT, BIGINT };
   enum { GROW = 0, RESTART = 1, BORDER = 2 };
   enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 };
+  enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 };
+  enum { NUMERIC = 0, LABELS = 1 };
   enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 };
 
   // atom counts
@@ -164,9 +166,9 @@ class Atom : protected Pointers {
 
   // AMOEBA package
 
-  int *nspecial15;              // # of 1-5 neighs
-  tagint **special15;           // IDs of 1-5 neighs of each atom
-  int maxspecial15;             // special15[nlocal][maxspecial15]
+  int *nspecial15;       // # of 1-5 neighs
+  tagint **special15;    // IDs of 1-5 neighs of each atom
+  int maxspecial15;      // special15[nlocal][maxspecial15]
 
   // DIELECTRIC package
 
@@ -181,6 +183,7 @@ class Atom : protected Pointers {
   // most are existence flags for per-atom vectors and arrays
   // 1 if variable is used, 0 if not
 
+  int labelmapflag, types_style;
   int sphere_flag, ellipsoid_flag, line_flag, tri_flag, body_flag;
   int peri_flag, electron_flag;
   int wavepacket_flag, sph_flag;
@@ -251,6 +254,10 @@ class Atom : protected Pointers {
   int nmolecule;
   class Molecule **molecules;
 
+  // type label maps
+
+  class LabelMap *lmap;
+
   // extra peratom info in restart file destined for fix & diag
 
   double **extra;
@@ -324,18 +331,18 @@ class Atom : protected Pointers {
 
   void deallocate_topology();
 
-  void data_atoms(int, char *, tagint, tagint, int, int, double *);
+  void data_atoms(int, char *, tagint, tagint, int, int, double *, int, int *);
   void data_vels(int, char *, tagint);
-  void data_bonds(int, char *, int *, tagint, int);
-  void data_angles(int, char *, int *, tagint, int);
-  void data_dihedrals(int, char *, int *, tagint, int);
-  void data_impropers(int, char *, int *, tagint, int);
+  void data_bonds(int, char *, int *, tagint, int, int, int *);
+  void data_angles(int, char *, int *, tagint, int, int, int *);
+  void data_dihedrals(int, char *, int *, tagint, int, int, int *);
+  void data_impropers(int, char *, int *, tagint, int, int, int *);
   void data_bonus(int, char *, AtomVec *, tagint);
   void data_bodies(int, char *, AtomVec *, tagint);
   void data_fix_compute_variable(int, int);
 
   virtual void allocate_type_arrays();
-  void set_mass(const char *, int, const char *, int);
+  void set_mass(const char *, int, const char *, int, int, int *);
   void set_mass(const char *, int, int, double);
   void set_mass(const char *, int, int, char **);
   void set_mass(double *);
@@ -346,9 +353,11 @@ class Atom : protected Pointers {
 
   void add_molecule(int, char **);
   int find_molecule(const char *);
-  std::vector<Molecule *>get_molecule_by_id(const std::string &);
+  std::vector<Molecule *> get_molecule_by_id(const std::string &);
   void add_molecule_atom(class Molecule *, int, int, tagint);
 
+  void add_label_map();
+
   void first_reorder();
   virtual void sort();
 
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index 23a4ac132f..586235d088 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -19,6 +19,7 @@
 #include "error.h"
 #include "fix.h"
 #include "force.h"
+#include "label_map.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -207,7 +208,7 @@ void AtomVec::grow(int n)
   if (n == 0)
     grow_nmax();
   else
-    nmax = MAX(n,nmax);
+    nmax = MAX(n, nmax);
   atom->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT) error->one(FLERR, "Per-processor system is too big");
 
@@ -1654,7 +1655,8 @@ void AtomVec::create_atom(int itype, double *coord)
    initialize other peratom quantities
 ------------------------------------------------------------------------- */
 
-void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values)
+void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values,
+                        std::string &extract)
 {
   int m, n, datatype, cols;
   void *pdata;
@@ -1692,6 +1694,10 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
     } else if (datatype == Atom::INT) {
       if (cols == 0) {
         int *vec = *((int **) pdata);
+        if (vec == atom->type) {    // custom treatment of atom types
+          extract = values[ivalue++];
+          continue;
+        }
         vec[nlocal] = utils::inumeric(FLERR, values[ivalue++], true, lmp);
       } else {
         int **array = *((int ***) pdata);
@@ -1713,11 +1719,8 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
   // error checks applicable to all styles
 
   if (tag[nlocal] <= 0)
-    error->one(FLERR, "Invalid atom ID {} in line {} of Atoms section of data file",
-               tag[nlocal], nlocal+1);
-  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
-    error->one(FLERR, "Invalid atom type {} for atom {} in line {} of Atoms section of data file",
-               type[nlocal], tag[nlocal], nlocal+1);
+    error->one(FLERR, "Invalid atom ID {} in line {} of Atoms section of data file", tag[nlocal],
+               nlocal + 1);
 
   // if needed, modify unpacked values or initialize other peratom values
 
@@ -1809,7 +1812,11 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
         }
       } else if (datatype == Atom::INT) {
         if (cols == 0) {
-          fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          if (atom->types_style == Atom::LABELS &&
+              atom->peratom[mdata_atom.index[nn]].name == "type") {
+            fmt::print(fp, " {}", atom->lmap->typelabel[ubuf(buf[i][j++]).i - 1]);
+          } else
+            fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
         } else {
           for (m = 0; m < cols; m++) fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
         }
@@ -2016,8 +2023,11 @@ int AtomVec::pack_bond(tagint **buf)
 
 void AtomVec::write_bond(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->btypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {}\n", index, typestr, buf[i][1], buf[i][2]);
     index++;
   }
 }
@@ -2078,8 +2088,11 @@ int AtomVec::pack_angle(tagint **buf)
 
 void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->atypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3]);
     index++;
   }
 }
@@ -2138,8 +2151,11 @@ int AtomVec::pack_dihedral(tagint **buf)
 
 void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3],
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->dtypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
                buf[i][4]);
     index++;
   }
@@ -2199,8 +2215,11 @@ int AtomVec::pack_improper(tagint **buf)
 
 void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3],
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->itypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
                buf[i][4]);
     index++;
   }
diff --git a/src/atom_vec.h b/src/atom_vec.h
index b8f6202e78..8101eadcc0 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -123,7 +123,7 @@ class AtomVec : protected Pointers {
   virtual void create_atom(int, double *);
   virtual void create_atom_post(int) {}
 
-  virtual void data_atom(double *, imageint, const std::vector<std::string> &);
+  virtual void data_atom(double *, imageint, const std::vector<std::string> &, std::string &);
   virtual void data_atom_post(int) {}
   virtual void data_atom_bonus(int, const std::vector<std::string> &) {}
   virtual void data_body(int, int, int, int *, double *) {}
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index f2eef1d207..0726468c4f 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -118,7 +118,7 @@ void AtomVecBody::process_args(int narg, char **arg)
 #undef BODY_CLASS
 
   } else
-    error->all(FLERR, utils::check_packages_for_style("body", arg[0], lmp).c_str());
+    error->all(FLERR, utils::check_packages_for_style("body", arg[0], lmp));
 
   bptr->avec = this;
   icp = bptr->icp;
diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index a44e577de0..75e73d280d 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -185,8 +185,8 @@ void ComputeAngmomChunk::lock_enable()
 
 void ComputeAngmomChunk::lock_disable()
 {
-  cchunk =  dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
-  if(cchunk) cchunk->lockcount--;
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (cchunk) cchunk->lockcount--;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index 1e11cd0f50..911f6f58ac 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -36,7 +36,8 @@ using namespace LAMMPS_NS;
 enum { NOBIAS, BIAS };
 
 static const char cite_centroid_angle_improper_dihedral[] =
-    "compute centroid/stress/atom for angles, impropers and dihedrals: doi:10.1103/PhysRevE.99.051301\n\n"
+    "compute centroid/stress/atom for angles, impropers and dihedrals: "
+    "doi:10.1103/PhysRevE.99.051301\n\n"
     "@article{Surblys2019,\n"
     " title = {Application of Atomic Stress to Compute Heat Flux via Molecular\n"
     "    Dynamics for Systems With Many-Body Interactions},\n"
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index f16ab05598..ccd5da433f 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -572,7 +572,7 @@ void ComputeChunkAtom::init()
   if ((idsflag == ONCE || lockcount) && !fixstore) {
     id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
     fixstore = dynamic_cast<FixStorePeratom *>(
-      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix, group->names[igroup])));
+        modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix, group->names[igroup])));
   }
 
   if ((idsflag != ONCE && !lockcount) && fixstore) {
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index a68174e058..34f39413f3 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -180,7 +180,7 @@ void ComputeChunkSpreadAtom::init()
 
 void ComputeChunkSpreadAtom::init_chunk()
 {
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->get_compute_by_id(idchunk));
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
   if (!cchunk)
     error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom {}", idchunk);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index 8124a7dccd..7a1308366e 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -75,7 +75,7 @@ void ComputeCOMChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute com/chunk does not use chunk/atom compute");
 }
@@ -180,7 +180,7 @@ void ComputeCOMChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index f1afcc01fd..3517fb1781 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -94,7 +94,7 @@ void ComputeDipoleChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute dipole/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute");
 
@@ -232,7 +232,7 @@ void ComputeDipoleChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index f79325274f..8dd28ca4e6 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -95,7 +95,7 @@ void ComputeGyrationChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute gyration/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute gyration/chunk does not use chunk/atom compute");
 }
@@ -286,7 +286,7 @@ void ComputeGyrationChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index ceca61c1b7..275ef66071 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -74,7 +74,7 @@ void ComputeInertiaChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute inertia/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute inertia/chunk does not use chunk/atom compute");
 }
@@ -189,7 +189,7 @@ void ComputeInertiaChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index c2ec394db9..14f8786db5 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -85,7 +85,7 @@ void ComputeMSDChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute msd/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute msd/chunk does not use chunk/atom compute");
 
@@ -235,7 +235,7 @@ void ComputeMSDChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index bf00dda6a8..0378fa19ef 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -81,7 +81,7 @@ void ComputeOmegaChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute omega/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute");
 }
@@ -313,7 +313,7 @@ void ComputeOmegaChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index ad14b552a4..53ac58e505 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -202,7 +202,7 @@ void ComputePressure::init()
     vptr = new double*[nvirial];
     nvirial = 0;
     if (pairhybridflag && force->pair) {
-      auto ph = dynamic_cast<PairHybrid *>( force->pair);
+      auto ph = dynamic_cast<PairHybrid *>(force->pair);
       ph->no_virial_fdotr_compute = 1;
       vptr[nvirial++] = pairhybrid->virial;
     }
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 4d55549d99..e2b0c1e422 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -400,10 +400,10 @@ ComputePropertyAtom::~ComputePropertyAtom()
 
 void ComputePropertyAtom::init()
 {
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   // NOTE: could reset custom vector/array indices here, like dump custom does
   //       in case have been deleted
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 3154e01516..46914ca358 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -115,7 +115,7 @@ void ComputePropertyChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute property/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute property/chunk does not use chunk/atom compute");
 }
@@ -196,7 +196,7 @@ void ComputePropertyChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 5236917688..11604998c8 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -229,7 +229,7 @@ void ComputeReduceChunk::init_chunk()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute reduce/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute reduce/chunk does not use chunk/atom compute");
 }
@@ -451,7 +451,7 @@ void ComputeReduceChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index bd17e3995d..c174c11ef9 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -164,7 +164,7 @@ void ComputeTempChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute temp/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute temp/chunk does not use chunk/atom compute");
 
@@ -774,7 +774,7 @@ void ComputeTempChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 79c0ce5aed..01e91e0797 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -73,7 +73,7 @@ void ComputeTorqueChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute torque/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute torque/chunk does not use chunk/atom compute");
 }
@@ -185,7 +185,7 @@ void ComputeTorqueChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index 5ac73f8d1e..66e7dbeb48 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -73,7 +73,7 @@ void ComputeVCMChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute vcm/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute vcm/chunk does not use chunk/atom compute");
 }
@@ -175,7 +175,7 @@ void ComputeVCMChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 85e83d694f..9fb3916965 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -976,7 +976,7 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid)
   area = 0.5 * MathExtra::len3(temp);
   int nparticles = ceil(mesh_density * area);
   // estimate radius from number of particles and area
-  double rad = sqrt(area/MY_PI/nparticles);
+  double rad = sqrt(area / MY_PI / nparticles);
 
   for (int i = 0; i < nparticles; i++) {
     // Define point in unit square
diff --git a/src/create_atoms.h b/src/create_atoms.h
index dfd24ec1ba..826be1b8c4 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -67,8 +67,8 @@ class CreateAtoms : public Command {
   void add_single();
   void add_random();
   void add_mesh(const char *);
-  int add_bisection(const double [3][3], tagint);
-  int add_quasirandom(const double [3][3], tagint);
+  int add_bisection(const double[3][3], tagint);
+  int add_quasirandom(const double[3][3], tagint);
   void add_lattice();
   void loop_lattice(int);
   void add_molecule(double *);
diff --git a/src/create_box.cpp b/src/create_box.cpp
index b05bfe0825..679c1f31bd 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -108,50 +108,57 @@ void CreateBox::command(int narg, char **arg)
   while (iarg < narg) {
     if (strcmp(arg[iarg], "bond/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box bond/type", error);
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->nbondtypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "angle/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box angle/types", error);
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->nangletypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "dihedral/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->ndihedraltypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "improper/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->nimpropertypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/bond/per/atom", error);
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/angle/per/atom", error);
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
-      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/dihedral/per/atom", error);
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/dihedral/per/atom", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
-      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/improper/per/atom", error);
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/improper/per/atom", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
-      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/special/per/atom", error);
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/special/per/atom", error);
       force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       atom->maxspecial += force->special_extra;
       iarg += 2;
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 9c50839c4a..f9a4197b71 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -358,7 +358,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
-    if (!(mask[i] & (group1bit|group2bit))) continue;
+    if (!(mask[i] & (group1bit | group2bit))) continue;
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -370,7 +370,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
       factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
       j &= NEIGHMASK;
-      if (!(mask[j] & (group1bit|group2bit))) continue;
+      if (!(mask[j] & (group1bit | group2bit))) continue;
 
       // if both weighting factors are 0, skip this pair
       // could be 0 and still be in neigh list for long-range Coulombics
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 75298604c9..5dc862a023 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -263,10 +263,10 @@ void DisplaceAtoms::command(int narg, char **arg)
 
     // AtomVec pointers to retrieve per-atom storage of extra quantities
 
-    auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-    auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-    auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-    auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+    auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+    auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+    auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+    auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
     double **x = atom->x;
     int *ellipsoid = atom->ellipsoid;
diff --git a/src/domain.cpp b/src/domain.cpp
index 48631a0899..8df73852c2 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -125,7 +125,7 @@ Domain::~Domain()
 {
   if (copymode) return;
 
-  for (auto reg : regions) delete reg;
+  for (auto &reg : regions) delete reg;
   regions.clear();
   delete lattice;
   delete region_map;
@@ -182,7 +182,7 @@ void Domain::init()
   for (const auto &fix : fixes)
     if (utils::strmatch(fix->style,"^deform")) {
       deform_flag = 1;
-      if ((dynamic_cast<FixDeform *>( fix))->remapflag == Domain::V_REMAP) {
+      if ((dynamic_cast<FixDeform *>(fix))->remapflag == Domain::V_REMAP) {
         deform_vremap = 1;
         deform_groupbit = fix->groupbit;
       }
@@ -190,7 +190,7 @@ void Domain::init()
 
   // region inits
 
-  for (auto reg : regions) reg->init();
+  for (auto &reg : regions) reg->init();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/dump.cpp b/src/dump.cpp
index 247da8595a..e8134adc0f 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -373,12 +373,12 @@ void Dump::write()
   // use nmax to insure filewriter proc can receive info from others
   // limit nmax*size_one to int since used as arg in MPI calls
 
-  if (nmax > maxbuf) {
+  if (nmax*size_one > maxbuf) {
     if ((bigint) nmax * size_one > MAXSMALLINT)
       error->all(FLERR,"Too much per-proc info for dump");
-    maxbuf = nmax;
+    maxbuf = nmax * size_one;
     memory->destroy(buf);
-    memory->create(buf,maxbuf*size_one,"dump:buf");
+    memory->create(buf,maxbuf,"dump:buf");
   }
 
   // insure ids buffer is sized for sorting
@@ -467,7 +467,7 @@ void Dump::write()
     if (filewriter) {
       for (int iproc = 0; iproc < nclusterprocs; iproc++) {
         if (iproc) {
-          MPI_Irecv(buf,maxbuf*size_one,MPI_DOUBLE,me+iproc,0,world,&request);
+          MPI_Irecv(buf,maxbuf,MPI_DOUBLE,me+iproc,0,world,&request);
           MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world);
           MPI_Wait(&request,&status);
           MPI_Get_count(&status,MPI_DOUBLE,&nlines);
@@ -749,10 +749,10 @@ void Dump::sort()
   int nmax;
   MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world);
 
-  if (nmax > maxbuf) {
-    maxbuf = nmax;
+  if (nmax*size_one > maxbuf) {
+    maxbuf = nmax * size_one;
     memory->destroy(buf);
-    memory->create(buf,maxbuf*size_one,"dump:buf");
+    memory->create(buf,maxbuf,"dump:buf");
   }
 
   // copy data from bufsort to buf using index
@@ -933,12 +933,12 @@ void Dump::balance()
 
   int nmax;
   MPI_Allreduce(&nme_balance,&nmax,1,MPI_INT,MPI_MAX,world);
-  if (nmax > maxbuf) maxbuf = nmax;
+  if (nmax*size_one > maxbuf) maxbuf = nmax*size_one;
 
   // allocate a second buffer for balanced data
 
-  double* buf_balance;
-  memory->create(buf_balance,maxbuf*size_one,"dump:buf_balance");
+  double *buf_balance;
+  memory->create(buf_balance,maxbuf,"dump:buf_balance");
 
   // compute from which procs I am receiving atoms
   // post recvs first
@@ -1044,6 +1044,12 @@ void Dump::modify_params(int narg, char **arg)
       append_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"balance") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify balance", error);
+      if (nprocs > 1)
+        balance_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
+
     } else if (strcmp(arg[iarg],"buffer") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify buffer", error);
       buffer_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
@@ -1051,6 +1057,32 @@ void Dump::modify_params(int narg, char **arg)
         error->all(FLERR,"Dump_modify buffer yes not allowed for this style");
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"colname") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
+      if (strcmp(arg[iarg+1],"default") == 0) {
+        for (auto &item : keyword_user) item.clear();
+        iarg += 2;
+      } else {
+        if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
+        int icol = -1;
+        if (utils::is_integer(arg[iarg + 1])) {
+          icol = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
+          if (icol < 0) icol = keyword_user.size() + icol + 1;
+          icol--;
+        } else {
+          try {
+            icol = key2col.at(arg[iarg + 1]);
+          } catch (std::out_of_range &) {
+            icol = -1;
+          }
+        }
+        if ((icol < 0) || (icol >= (int)keyword_user.size()))
+          error->all(FLERR, "Incorrect dump_modify arguments: {} {} {}",
+                     arg[iarg], arg[iarg+1], arg[iarg+2]);
+        keyword_user[icol] = arg[iarg+2];
+        iarg += 3;
+      }
+
     } else if (strcmp(arg[iarg],"delay") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify delay", error);
       delaystep = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
@@ -1133,31 +1165,6 @@ void Dump::modify_params(int narg, char **arg)
       flush_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"colname") == 0) {
-      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
-      if (strcmp(arg[iarg+1],"default") == 0) {
-        for (auto &item : keyword_user) item.clear();
-        iarg += 2;
-      } else {
-        if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
-        int icol = -1;
-        if (utils::is_integer(arg[iarg + 1])) {
-          icol = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
-          if (icol < 0) icol = keyword_user.size() + icol + 1;
-          icol--;
-        } else {
-          try {
-            icol = key2col.at(arg[iarg + 1]);
-          } catch (std::out_of_range &) {
-            icol = -1;
-          }
-        }
-        if ((icol < 0) || (icol >= (int)keyword_user.size()))
-          error->all(FLERR, "Incorrect dump_modify arguments: {} {} {}",
-                     arg[iarg], arg[iarg+1], arg[iarg+2]);
-        keyword_user[icol] = arg[iarg+2];
-        iarg += 3;
-      }
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
@@ -1214,6 +1221,7 @@ void Dump::modify_params(int narg, char **arg)
         fileidx = 0;
       }
       iarg += 2;
+
     } else if (strcmp(arg[iarg],"nfile") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify nfile", error);
       if (!multiproc)
@@ -1276,12 +1284,6 @@ void Dump::modify_params(int narg, char **arg)
       }
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"balance") == 0) {
-      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify blance", error);
-      if (nprocs > 1)
-        balance_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
-      iarg += 2;
-
     } else if (strcmp(arg[iarg],"time") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify time", error);
       time_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
@@ -1328,7 +1330,7 @@ void Dump::pbc_allocate()
 
 double Dump::memory_usage()
 {
-  double bytes = memory->usage(buf,size_one*maxbuf);
+  double bytes = memory->usage(buf,maxbuf);
   bytes += memory->usage(sbuf,maxsbuf);
   if (sort_flag) {
     if (sortcol == 0) bytes += memory->usage(ids,maxids);
diff --git a/src/dump.h b/src/dump.h
index 90866a3567..7d17288710 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -45,9 +45,15 @@ class Dump : protected Pointers {
   void init();
   virtual void write();
 
-  virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; }
+  virtual int pack_forward_comm(int, int *, double *, int, int *)
+  {
+    return 0;
+  }
   virtual void unpack_forward_comm(int, int, double *) {}
-  virtual int pack_reverse_comm(int, int, double *) { return 0; }
+  virtual int pack_reverse_comm(int, int, double *)
+  {
+    return 0;
+  }
   virtual void unpack_reverse_comm(int, int *, double *) {}
 
   void modify_params(int, char **);
@@ -147,11 +153,17 @@ class Dump : protected Pointers {
 
   virtual void init_style() = 0;
   virtual void openfile();
-  virtual int modify_param(int, char **) { return 0; }
+  virtual int modify_param(int, char **)
+  {
+    return 0;
+  }
   virtual void write_header(bigint) = 0;
   virtual int count();
   virtual void pack(tagint *) = 0;
-  virtual int convert_string(int, double *) { return 0; }
+  virtual int convert_string(int, double *)
+  {
+    return 0;
+  }
   virtual void write_data(int, double *) = 0;
   virtual void write_footer() {}
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index ef567abdb2..8daf2d1d0a 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -131,10 +131,12 @@ int DumpAtom::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"scale") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     scale_flag = utils::logical(FLERR,arg[1],false,lmp);
+    for (auto &item : keyword_user) item.clear();
     return 2;
   } else if (strcmp(arg[0],"image") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     image_flag = utils::logical(FLERR,arg[1],false,lmp);
+    for (auto &item : keyword_user) item.clear();
     return 2;
   }
   return 0;
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 7a7f89801a..3f4e5c7457 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -332,17 +332,17 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
   // error checks and setup for lineflag, triflag, bodyflag, fixflag
 
   if (lineflag) {
-    avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+    avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
     if (!avec_line)
       error->all(FLERR,"Dump image line requires atom style line");
   }
   if (triflag) {
-    avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+    avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
     if (!avec_tri)
       error->all(FLERR,"Dump image tri requires atom style tri");
   }
   if (bodyflag) {
-    avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+    avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
     if (!avec_body)
       error->all(FLERR,"Dump image body yes requires atom style body");
   }
diff --git a/src/dump_local.h b/src/dump_local.h
index ae49d6c479..da06092522 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -37,7 +37,7 @@ class DumpLocal : public Dump {
   int *vtype;        // type of each vector (INT, DOUBLE)
   char **vformat;    // format string for each vector element
 
-  char *columns;     // column labels
+  char *columns;    // column labels
   char *columns_default;
 
   int nfield;    // # of keywords listed by user
diff --git a/src/finish.cpp b/src/finish.cpp
index 5300bf8ef7..b35fed0dde 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -346,7 +346,7 @@ void Finish::end(int flag)
   }
 
 #ifdef LMP_OPENMP
-  FixOMP *fixomp = dynamic_cast<FixOMP *>( modify->get_fix_by_id("package_omp"));
+  FixOMP *fixomp = dynamic_cast<FixOMP *>(modify->get_fix_by_id("package_omp"));
 
   // print thread breakdown only with full timer detail
 
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 3fa6f4b8df..75817ec083 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -380,7 +380,7 @@ void FixAdapt::init()
       // if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
 
       if (utils::strmatch(force->pair_style,"^hybrid")) {
-        auto pair = dynamic_cast<PairHybrid *>( force->pair);
+        auto pair = dynamic_cast<PairHybrid *>(force->pair);
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
             if (!pair->check_ijtype(i,j,pstyle))
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 9d378f2e0c..688c4676e1 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -466,7 +466,7 @@ void FixAveChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
 
   if (biasflag) {
     int i = modify->find_compute(id_bias);
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index de24d9d652..bc6e61a69e 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -882,7 +882,7 @@ void FixDeform::end_of_step()
       if (mask[i] & groupbit)
         domain->x2lamda(x[i],x[i]);
 
-    for (auto ifix : rfix)
+    for (auto &ifix : rfix)
       ifix->deform(0);
   }
 
@@ -921,7 +921,7 @@ void FixDeform::end_of_step()
       if (mask[i] & groupbit)
         domain->lamda2x(x[i],x[i]);
 
-    for (auto ifix : rfix)
+    for (auto &ifix : rfix)
       ifix->deform(1);
   }
 
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index cc3b79c45d..fc8240ae44 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -93,11 +93,11 @@ void FixEnforce2D::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index cf559043cf..7d8b5aa906 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -181,7 +181,7 @@ int FixGravity::setmask()
 void FixGravity::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -245,9 +245,9 @@ void FixGravity::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index f38ab5efa6..ab9ef08e30 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -155,7 +155,7 @@ void FixIndent::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -167,9 +167,9 @@ void FixIndent::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index d9408efb48..fa284d3ed2 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -62,11 +62,11 @@ void FixLineForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index 9f5915cf1e..a1b46c51fb 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -648,7 +648,7 @@ void FixNH::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -719,8 +719,8 @@ void FixNH::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index a4c9060e6a..fd8c4a4099 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -55,7 +55,7 @@ void FixNVE::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index fdebcf5bfe..0ce217168e 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -67,7 +67,7 @@ void FixNVELimit::init()
   ncount = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   // warn if using fix shake, which will lead to invalid constraint forces
 
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 8c5116c070..a721afd2ee 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -73,7 +73,7 @@ void FixNVTSllod::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index 0d91f2b90e..c58b87630a 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -62,11 +62,11 @@ void FixPlaneForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 3e09815dfe..a6a1b997e3 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -30,8 +30,7 @@ enum { MOLECULE, CHARGE, RMASS, IVEC, DVEC, IARRAY, DARRAY };
 /* ---------------------------------------------------------------------- */
 
 FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
+    Fix(lmp, narg, arg), nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
 {
   if (narg < 4) error->all(FLERR, "Illegal fix property/atom command");
 
@@ -300,12 +299,10 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, tagint
             atom->dvector[index[j]][m] = values.next_double();
           } else if (styles[j] == IARRAY) {
             ncol = cols[j];
-            for (k = 0; k < ncol; k++)
-              atom->iarray[index[j]][m][k] = values.next_int();
+            for (k = 0; k < ncol; k++) atom->iarray[index[j]][m][k] = values.next_int();
           } else if (styles[j] == DARRAY) {
             ncol = cols[j];
-            for (k = 0; k < ncol; k++)
-              atom->darray[index[j]][m][k] = values.next_double();
+            for (k = 0; k < ncol; k++) atom->darray[index[j]][m][k] = values.next_double();
           }
         }
       }
@@ -566,12 +563,10 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
       atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++) atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++) atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
     }
   }
 }
@@ -671,8 +666,7 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf)
       ncol = cols[nv];
       last = first + n;
       for (i = first; i < last; i++)
-        for (k = 0; k < ncol; k++)
-          iarray[i][k] = (int) ubuf(buf[m++]).i;
+        for (k = 0; k < ncol; k++) iarray[i][k] = (int) ubuf(buf[m++]).i;
     } else if (styles[nv] == DARRAY) {
       double **darray = atom->darray[index[nv]];
       ncol = cols[nv];
@@ -739,8 +733,7 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
       atom->dvector[index[nv]][nlocal] = buf[m++];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
+      for (k = 0; k < ncol; k++) atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++) atom->darray[index[nv]][nlocal][k] = buf[m++];
@@ -776,12 +769,10 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
       buf[m++] = atom->dvector[index[nv]][i];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
+      for (k = 0; k < ncol; k++) buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        buf[m++] = atom->darray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++) buf[m++] = atom->darray[index[nv]][i][k];
     }
   }
 
diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp
index 1f2fedc842..b5a1d39d1a 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -146,7 +146,7 @@ void FixRecenter::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index e5440830f5..0dde6a7f39 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -186,7 +186,7 @@ int FixRestrain::setmask()
 void FixRestrain::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -198,9 +198,9 @@ void FixRestrain::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index 46310ef181..ccc2b288a9 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -130,7 +130,7 @@ void FixSpring::init()
   if (styleflag == COUPLE) masstotal2 = group->mass(igroup2);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -142,9 +142,9 @@ void FixSpring::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index 7d316af50d..c727b14bad 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -108,7 +108,7 @@ void FixSpringChunk::init()
                idchunk, ccom->idchunk);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -120,9 +120,9 @@ void FixSpringChunk::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index 180f7427ec..2c62bdc3c0 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -122,7 +122,7 @@ int FixSpringSelf::setmask()
 void FixSpringSelf::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -134,9 +134,9 @@ void FixSpringSelf::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index 8e696c075c..d63d5e67ea 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -70,7 +70,7 @@ int FixStoreForce::setmask()
 void FixStoreForce::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -80,9 +80,9 @@ void FixStoreForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index f0c6faa419..65515f2802 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -82,7 +82,7 @@ void FixViscous::init()
   int max_respa = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = max_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = max_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,max_respa);
   }
 }
@@ -94,9 +94,9 @@ void FixViscous::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 2156ac321c..0eee94b1f7 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -261,7 +261,7 @@ void FixWall::init()
   for (int m = 0; m < nwall; m++) precompute(m);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -273,9 +273,9 @@ void FixWall::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     if (!fldflag) post_force(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 69e9296654..39000078c0 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -412,7 +412,10 @@ template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) ->
     typename std::make_unsigned<Int>::type {
+#if 0
+  // LAMMPS customization: disable assertion to avoid bogus warnings
   FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
+#endif
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 
diff --git a/src/force.cpp b/src/force.cpp
index 300c020c4b..3c5e6fe7c8 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -771,16 +771,21 @@ void Force::set_special(int narg, char **arg)
       if (iarg + 2 > narg) error->all(FLERR, "Illegal special_bonds command");
       special_dihedral = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"one/five") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
-      if (strcmp(arg[iarg+1],"no") == 0) special_onefive = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0) special_onefive = 1;
-      else error->all(FLERR,"Illegal special_bonds command");
+    } else if (strcmp(arg[iarg], "one/five") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal special_bonds command");
+      if (strcmp(arg[iarg + 1], "no") == 0)
+        special_onefive = 0;
+      else if (strcmp(arg[iarg + 1], "yes") == 0)
+        special_onefive = 1;
+      else
+        error->all(FLERR, "Illegal special_bonds command");
       if (special_onefive && atom->nspecial15_flag == 0)
-        error->all(FLERR,"Cannot set special_bonds one/five if "
+        error->all(FLERR,
+                   "Cannot set special_bonds one/five if "
                    "atom style does not support it");
       iarg += 2;
-    } else error->all(FLERR,"Illegal special_bonds command");
+    } else
+      error->all(FLERR, "Illegal special_bonds command");
   }
 
   for (int i = 1; i <= 3; i++)
diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp
index 7b757e62e1..5012d1d2a3 100644
--- a/src/improper_deprecated.cpp
+++ b/src/improper_deprecated.cpp
@@ -17,11 +17,10 @@
 
 #include "improper_deprecated.h"
 
-#include "improper_hybrid.h"
 #include "comm.h"
-#include "force.h"
 #include "error.h"
-
+#include "force.h"
+#include "improper_hybrid.h"
 
 using namespace LAMMPS_NS;
 
@@ -35,17 +34,15 @@ void ImproperDeprecated::settings(int, char **)
   // so when this is called, our style was just added at the end
   // of the list of substyles
 
-  if (utils::strmatch(my_style,"^hybrid")) {
+  if (utils::strmatch(my_style, "^hybrid")) {
     auto hybrid = dynamic_cast<ImproperHybrid *>(force->improper);
     my_style = hybrid->keywords[hybrid->nstyles];
   }
 
   if (my_style == "DEPRECATED") {
     if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n");
+      utils::logmesg(lmp, "\nImproper style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This improper style is no longer available");
+  error->all(FLERR, "This improper style is no longer available");
 }
-
-
diff --git a/src/input.cpp b/src/input.cpp
index ef125d3145..09e5d6decb 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -33,6 +33,7 @@
 #include "improper.h"
 #include "integrate.h"
 #include "kspace.h"
+#include "label_map.h"
 #include "memory.h"
 #include "min.h"
 #include "modify.h"
@@ -211,7 +212,7 @@ void Input::file()
 
         mstart = m;
 
-        while (1) {
+        while (true) {
           if (maxline-m < 2) reallocate(line,maxline,0);
 
           // end of file reached, so break
@@ -436,18 +437,18 @@ void Input::parse()
     }
     if (*ptr == '\'') {
       ptrmatch = strchr(ptr+1,'\'');
-      if (ptrmatch == NULL)
+      if (ptrmatch == nullptr)
         error->all(FLERR,"Unmatched single quote in command");
       ptr = ptrmatch + 1;
     } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
         ptrmatch = strstr(ptr+3,"\"\"\"");
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched triple quote in command");
         ptr = ptrmatch + 3;
       } else {
         ptrmatch = strchr(ptr+1,'"');
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched double quote in command");
         ptr = ptrmatch + 1;
       }
@@ -668,7 +669,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
 
     } else if (*ptr == '\'') {
       ptrmatch = strchr(ptr+1,'\'');
-      if (ptrmatch == NULL)
+      if (ptrmatch == nullptr)
         error->all(FLERR,"Unmatched single quote in command");
       nchars = ptrmatch+1 - ptr;
       strncpy(ptr2,ptr,nchars);
@@ -677,7 +678,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
     } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
         ptrmatch = strstr(ptr+3,"\"\"\"");
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched triple quote in command");
         nchars = ptrmatch+3 - ptr;
         strncpy(ptr2,ptr,nchars);
@@ -685,7 +686,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         ptr2 += nchars;
       } else {
         ptrmatch = strchr(ptr+1,'"');
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched double quote in command");
         nchars = ptrmatch+1 - ptr;
         strncpy(ptr2,ptr,nchars);
@@ -789,6 +790,7 @@ int Input::execute_command()
   else if (!strcmp(command,"improper_style")) improper_style();
   else if (!strcmp(command,"kspace_modify")) kspace_modify();
   else if (!strcmp(command,"kspace_style")) kspace_style();
+  else if (!strcmp(command,"labelmap")) labelmap();
   else if (!strcmp(command,"lattice")) lattice();
   else if (!strcmp(command,"mass")) mass();
   else if (!strcmp(command,"min_modify")) min_modify();
@@ -1326,7 +1328,10 @@ void Input::angle_coeff()
     error->all(FLERR,"Angle_coeff command before angle_style is defined");
   if (atom->avec->angles_allow == 0)
     error->all(FLERR,"Angle_coeff command when no angles allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::ANGLE, lmp);
+  if (newarg) arg[0] = newarg;
   force->angle->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1367,7 +1372,10 @@ void Input::bond_coeff()
     error->all(FLERR,"Bond_coeff command before bond_style is defined");
   if (atom->avec->bonds_allow == 0)
     error->all(FLERR,"Bond_coeff command when no bonds allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::BOND, lmp);
+  if (newarg) arg[0] = newarg;
   force->bond->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1470,7 +1478,10 @@ void Input::dihedral_coeff()
     error->all(FLERR,"Dihedral_coeff command before dihedral_style is defined");
   if (atom->avec->dihedrals_allow == 0)
     error->all(FLERR,"Dihedral_coeff command when no dihedrals allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::DIHEDRAL, lmp);
+  if (newarg) arg[0] = newarg;
   force->dihedral->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1547,7 +1558,10 @@ void Input::improper_coeff()
     error->all(FLERR,"Improper_coeff command before improper_style is defined");
   if (atom->avec->impropers_allow == 0)
     error->all(FLERR,"Improper_coeff command when no impropers allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::IMPROPER, lmp);
+  if (newarg) arg[0] = newarg;
   force->improper->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1577,6 +1591,14 @@ void Input::kspace_style()
   force->create_kspace(arg[0],1);
   if (force->kspace) force->kspace->settings(narg-1,&arg[1]);
 }
+/* ---------------------------------------------------------------------- */
+
+void Input::labelmap()
+{
+  if (domain->box_exist == 0) error->all(FLERR,"Labelmap command before simulation box is defined");
+  if (!atom->labelmapflag) atom->add_label_map();
+  atom->lmap->modify_lmap(narg,arg);
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -1676,14 +1698,12 @@ void Input::package()
 
   } else if (strcmp(arg[0],"kokkos") == 0) {
     if (lmp->kokkos == nullptr || lmp->kokkos->kokkos_exists == 0)
-      error->all(FLERR,
-                 "Package kokkos command without KOKKOS package enabled");
+      error->all(FLERR, "Package kokkos command without KOKKOS package enabled");
     lmp->kokkos->accelerator(narg-1,&arg[1]);
 
   } else if (strcmp(arg[0],"omp") == 0) {
     if (!modify->check_package("OMP"))
-      error->all(FLERR,
-                 "Package omp command without OPENMP package installed");
+      error->all(FLERR, "Package omp command without OPENMP package installed");
 
     std::string fixcmd = "package_omp all OMP";
     for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
@@ -1691,14 +1711,13 @@ void Input::package()
 
  } else if (strcmp(arg[0],"intel") == 0) {
     if (!modify->check_package("INTEL"))
-      error->all(FLERR,
-                 "Package intel command without INTEL package installed");
+      error->all(FLERR, "Package intel command without INTEL package installed");
 
     std::string fixcmd = "package_intel all INTEL";
     for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
     modify->add_fix(fixcmd);
 
-  } else error->all(FLERR,"Illegal package command");
+  } else error->all(FLERR,"Unknown package keyword: {}", arg[0]);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1710,9 +1729,30 @@ void Input::pair_coeff()
   if (force->pair == nullptr)
     error->all(FLERR,"Pair_coeff command before pair_style is defined");
   if ((narg < 2) || (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0)
-                                               || (strcmp(arg[1],"*") != 0))))
+                                             || (strcmp(arg[1],"*") != 0))))
     error->all(FLERR,"Incorrect args for pair coefficients");
+
+  char *newarg0 = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp);
+  if (newarg0) arg[0] = newarg0;
+  char *newarg1 = utils::expand_type(FLERR, arg[1], Atom::ATOM, lmp);
+  if (newarg1) arg[1] = newarg1;
+
+  // if arg[1] < arg[0], and neither contain a wildcard, reorder
+
+  int itype,jtype;
+  if (strchr(arg[0],'*') == nullptr && strchr(arg[1],'*') == nullptr) {
+    itype = utils::numeric(FLERR,arg[0],false,lmp);
+    jtype = utils::numeric(FLERR,arg[1],false,lmp);
+    if (jtype < itype) {
+      char *str = arg[0];
+      arg[0] = arg[1];
+      arg[1] = str;
+    }
+  }
+
   force->pair->coeff(narg,arg);
+  delete[] newarg0;
+  delete[] newarg1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/input.h b/src/input.h
index f54d2ea4e5..5bd531ca0a 100644
--- a/src/input.h
+++ b/src/input.h
@@ -34,12 +34,11 @@ class Input : protected Pointers {
 
   Input(class LAMMPS *, int, char **);
   ~Input() override;
-  void file();                       // process all input
-  void file(const char *);           // process an input script
-  char *one(const std::string &);    // process a single command
-  void substitute(char *&, char *&, int &, int &, int);
-  // substitute for variables in a string
-  void write_echo(const std::string &);    // send text to active echo file pointers
+  void file();                                             // process all input
+  void file(const char *);                                 // process an input script
+  char *one(const std::string &);                          // process a single command
+  void substitute(char *&, char *&, int &, int &, int);    // substitute for variables in a string
+  void write_echo(const std::string &);                    // send text to active echo file pointers
 
  protected:
   char *command;      // ptr to current command
@@ -113,6 +112,7 @@ class Input : protected Pointers {
   void improper_style();
   void kspace_modify();
   void kspace_style();
+  void labelmap();
   void lattice();
   void mass();
   void min_modify();
diff --git a/src/label_map.cpp b/src/label_map.cpp
new file mode 100644
index 0000000000..392a9b7ddd
--- /dev/null
+++ b/src/label_map.cpp
@@ -0,0 +1,489 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "label_map.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nangletypes,
+                   int _ndihedraltypes, int _nimpropertypes) :
+    Pointers(_lmp),
+    natomtypes(_natomtypes), nbondtypes(_nbondtypes), nangletypes(_nangletypes),
+    ndihedraltypes(_ndihedraltypes), nimpropertypes(_nimpropertypes)
+{
+  lmap2lmap.atom = lmap2lmap.bond = lmap2lmap.angle = lmap2lmap.dihedral = lmap2lmap.improper =
+      nullptr;
+  reset_type_labels();
+}
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::~LabelMap()
+{
+  delete[] lmap2lmap.atom;
+  delete[] lmap2lmap.bond;
+  delete[] lmap2lmap.angle;
+  delete[] lmap2lmap.dihedral;
+  delete[] lmap2lmap.improper;
+}
+
+/* ----------------------------------------------------------------------
+   reset/allocate character-based type arrays (labels) of length ntypes
+------------------------------------------------------------------------- */
+
+void LabelMap::reset_type_labels()
+{
+  typelabel_map.clear();
+  typelabel.resize(natomtypes);
+  delete[] lmap2lmap.atom;
+  lmap2lmap.atom = new int[natomtypes];
+  for (auto &i : typelabel) i.clear();
+  memset(lmap2lmap.atom, 0, natomtypes * sizeof(int));
+
+  btypelabel_map.clear();
+  btypelabel.resize(nbondtypes);
+  delete[] lmap2lmap.bond;
+  for (auto &i : btypelabel) i.clear();
+  lmap2lmap.bond = new int[nbondtypes];
+  memset(lmap2lmap.bond, 0, nbondtypes * sizeof(int));
+
+  atypelabel_map.clear();
+  atypelabel.resize(nangletypes);
+  delete[] lmap2lmap.angle;
+  for (auto &i : atypelabel) i.clear();
+  lmap2lmap.angle = new int[nangletypes];
+  memset(lmap2lmap.angle, 0, nangletypes * sizeof(int));
+
+  dtypelabel_map.clear();
+  dtypelabel.resize(ndihedraltypes);
+  delete[] lmap2lmap.dihedral;
+  for (auto &i : dtypelabel) i.clear();
+  lmap2lmap.dihedral = new int[ndihedraltypes];
+  memset(lmap2lmap.dihedral, 0, ndihedraltypes * sizeof(int));
+
+  itypelabel_map.clear();
+  itypelabel.resize(nimpropertypes);
+  delete[] lmap2lmap.improper;
+  for (auto &i : itypelabel) i.clear();
+  lmap2lmap.improper = new int[nimpropertypes];
+  memset(lmap2lmap.improper, 0, nimpropertypes * sizeof(int));
+}
+
+/* ----------------------------------------------------------------------
+   labelmap command in input script
+------------------------------------------------------------------------- */
+
+void LabelMap::modify_lmap(int narg, char **arg)
+{
+  if ((narg < 1) || ((narg > 2) && ((narg % 2) == 0)))
+    error->all(FLERR, "Incorrect number of arguments for labelmap command");
+
+  int ntypes;
+  std::vector<std::string> *labels;
+  std::unordered_map<std::string, int> *labels_map;
+  const std::string tlabel(arg[0]);
+  if (tlabel == "atom") {
+    ntypes = natomtypes;
+    labels = &typelabel;
+    labels_map = &typelabel_map;
+  } else if (tlabel == "bond") {
+    ntypes = nbondtypes;
+    labels = &btypelabel;
+    labels_map = &btypelabel_map;
+  } else if (tlabel == "angle") {
+    ntypes = nangletypes;
+    labels = &atypelabel;
+    labels_map = &atypelabel_map;
+  } else if (tlabel == "dihedral") {
+    ntypes = ndihedraltypes;
+    labels = &dtypelabel;
+    labels_map = &dtypelabel_map;
+  } else if (tlabel == "improper") {
+    ntypes = nimpropertypes;
+    labels = &itypelabel;
+    labels_map = &itypelabel_map;
+  } else if (tlabel == "clear") {
+    if (narg != 1) error->all(FLERR, "Incorrect number of arguments for labelmap clear command");
+    reset_type_labels();
+    return;
+  } else if (tlabel == "write") {
+    if (narg != 2) error->all(FLERR, "Incorrect number of arguments for labelmap write command");
+    write_map(arg[1]);
+    return;
+  } else
+    error->all(FLERR, "Unknown labelmap keyword {}", tlabel);
+
+  int iarg = 1;
+  if (narg == 1) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
+  while (iarg < narg) {
+    if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
+    if (ntypes < 1) error->all(FLERR, "No {} types allowed with current box settings", tlabel);
+    int itype = utils::inumeric(FLERR, arg[iarg++], false, lmp);
+    if ((itype < 1) || (itype > ntypes))
+      error->all(FLERR, "Labelmap {} type {} must be within 1-{}", tlabel, itype, ntypes);
+    std::string slabel = utils::utf8_subst(utils::trim(arg[iarg++]));
+    if (utils::is_type(slabel) != 1)
+      error->all(FLERR, "Type label string {} for {} type {} is invalid", slabel, tlabel, itype);
+    int found = search(slabel, (*labels_map));
+    if ((found != -1) && (found != itype))
+      error->all(FLERR, "The {} type label {} is already in use for type {}", tlabel, slabel,
+                 (*labels_map)[slabel]);
+    std::string &str = (*labels)[itype - 1];
+    if (!str.empty()) (*labels_map).erase(str);
+    str = slabel;
+    (*labels_map)[slabel] = itype;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   copy another map (lmap2) into this one
+   if label already exists, leave in place
+   else, put new label in next available slot
+------------------------------------------------------------------------- */
+
+void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
+{
+  switch (mode) {
+    case Atom::ATOM:
+      for (auto &it : lmap2->typelabel) find_or_create(it, typelabel, typelabel_map);
+      break;
+    case Atom::BOND:
+      for (auto &it : lmap2->btypelabel) find_or_create(it, btypelabel, btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      for (auto &it : lmap2->atypelabel) find_or_create(it, atypelabel, atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      for (auto &it : lmap2->dtypelabel) find_or_create(it, dtypelabel, dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      for (auto &it : lmap2->itypelabel) find_or_create(it, itypelabel, itypelabel_map);
+      break;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   get mapping between this label map and another (lmap2)
+   values of lmap2lmap point to equivalent types in lmap2
+------------------------------------------------------------------------- */
+
+void LabelMap::create_lmap2lmap(LabelMap *lmap2, int mode)
+{
+  switch (mode) {
+    case Atom::ATOM:
+      for (int i = 0; i < natomtypes; ++i)
+        lmap2lmap.atom[i] = search(typelabel[i], lmap2->typelabel_map);
+      break;
+    case Atom::BOND:
+      for (int i = 0; i < nbondtypes; ++i)
+        lmap2lmap.bond[i] = search(btypelabel[i], lmap2->btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      for (int i = 0; i < nangletypes; ++i)
+        lmap2lmap.angle[i] = search(atypelabel[i], lmap2->atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      for (int i = 0; i < ndihedraltypes; ++i)
+        lmap2lmap.dihedral[i] = search(dtypelabel[i], lmap2->dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      for (int i = 0; i < nimpropertypes; ++i)
+        lmap2lmap.improper[i] = search(itypelabel[i], lmap2->itypelabel_map);
+      break;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   find type label with name or create type if it doesn't exist
+   return numeric type
+------------------------------------------------------------------------- */
+
+int LabelMap::find_or_create(const std::string &mylabel, std::vector<std::string> &labels,
+                             std::unordered_map<std::string, int> &labels_map)
+{
+  auto search = labels_map.find(mylabel);
+  if (search != labels_map.end()) return search->second;
+
+  // if no match found, create new label at next available index
+  // label map assumed to be intialized with numeric index
+  // user labels are assumed to be alphanumeric (not a number)
+
+  auto labels_map_size = labels_map.size();
+  if (labels_map_size < labels.size()) {
+    labels[labels_map_size] = mylabel;
+    int index = static_cast<int>(labels_map_size + 1);
+    labels_map[mylabel] = index;
+    return index;
+  }
+
+  // if label cannot be found or created, need more space reserved
+
+  error->all(FLERR, "Topology type exceeds system topology type");
+
+  // never reaches here, just to prevent compiler warning
+
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   return numeric type given a type label
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::find(const std::string &mylabel, int mode) const
+{
+  switch (mode) {
+    case Atom::ATOM:
+      return search(mylabel, typelabel_map);
+      break;
+    case Atom::BOND:
+      return search(mylabel, btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      return search(mylabel, atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      return search(mylabel, dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      return search(mylabel, itypelabel_map);
+      break;
+    default:
+      return -1;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   get type given type labels map
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::search(const std::string &mylabel,
+                     const std::unordered_map<std::string, int> &labels_map) const
+{
+  auto search = labels_map.find(mylabel);
+  if (search == labels_map.end()) return -1;
+  return search->second;
+}
+
+/* ----------------------------------------------------------------------
+   check that all types have been assigned a unique type label
+------------------------------------------------------------------------- */
+
+bool LabelMap::is_complete(int mode) const
+{
+  switch (mode) {
+    case Atom::ATOM:
+      return static_cast<int>(typelabel_map.size()) == natomtypes;
+      break;
+    case Atom::BOND:
+      return static_cast<int>(btypelabel_map.size()) == nbondtypes;
+      break;
+    case Atom::ANGLE:
+      return static_cast<int>(atypelabel_map.size()) == nangletypes;
+      break;
+    case Atom::DIHEDRAL:
+      return static_cast<int>(dtypelabel_map.size()) == ndihedraltypes;
+      break;
+    case Atom::IMPROPER:
+      return static_cast<int>(itypelabel_map.size()) == nimpropertypes;
+      break;
+  }
+  return false;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_data(FILE *fp)
+{
+  if (is_complete(Atom::ATOM)) {
+    fmt::print(fp, "\nAtom Type Labels\n\n");
+    for (int i = 0; i < natomtypes; i++) fmt::print(fp, "{} {}\n", i + 1, typelabel[i]);
+  }
+
+  if (force->bond && is_complete(Atom::BOND)) {
+    fmt::print(fp, "\nBond Type Labels\n\n");
+    for (int i = 0; i < nbondtypes; i++) fmt::print(fp, "{} {}\n", i + 1, btypelabel[i]);
+  }
+
+  if (force->angle && is_complete(Atom::ANGLE)) {
+    fmt::print(fp, "\nAngle Type Labels\n\n");
+    for (int i = 0; i < nangletypes; i++) fmt::print(fp, "{} {}\n", i + 1, atypelabel[i]);
+  }
+
+  if (force->dihedral && is_complete(Atom::DIHEDRAL)) {
+    fmt::print(fp, "\nDihedral Type Labels\n\n");
+    for (int i = 0; i < ndihedraltypes; i++) fmt::print(fp, "{} {}\n", i + 1, dtypelabel[i]);
+  }
+
+  if (force->improper && is_complete(Atom::IMPROPER)) {
+    fmt::print(fp, "\nImproper Type Labels\n\n");
+    for (int i = 0; i < nimpropertypes; i++) fmt::print(fp, "{} {}\n", i + 1, itypelabel[i]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void LabelMap::read_restart(FILE *fp)
+{
+  char *charlabel;
+
+  for (int i = 0; i < natomtypes; i++) {
+    charlabel = read_string(fp);
+    typelabel[i] = charlabel;
+    typelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nbondtypes; i++) {
+    charlabel = read_string(fp);
+    btypelabel[i] = charlabel;
+    btypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nangletypes; i++) {
+    charlabel = read_string(fp);
+    atypelabel[i] = charlabel;
+    atypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < ndihedraltypes; i++) {
+    charlabel = read_string(fp);
+    dtypelabel[i] = charlabel;
+    dtypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nimpropertypes; i++) {
+    charlabel = read_string(fp);
+    itypelabel[i] = charlabel;
+    itypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_restart(FILE *fp)
+{
+  for (int i = 0; i < natomtypes; i++) write_string(typelabel[i], fp);
+
+  for (int i = 0; i < nbondtypes; i++) write_string(btypelabel[i], fp);
+
+  for (int i = 0; i < nangletypes; i++) write_string(atypelabel[i], fp);
+
+  for (int i = 0; i < ndihedraltypes; i++) write_string(dtypelabel[i], fp);
+
+  for (int i = 0; i < nimpropertypes; i++) write_string(itypelabel[i], fp);
+}
+
+/* ----------------------------------------------------------------------
+   read a char string (including nullptr) and bcast it
+   str is allocated here, ptr is returned, caller must deallocate
+------------------------------------------------------------------------- */
+
+char *LabelMap::read_string(FILE *fp)
+{
+  int n = read_int(fp);
+  if (n < 0) error->all(FLERR, "Illegal size string or corrupt restart");
+  char *value = new char[n];
+  if (comm->me == 0) utils::sfread(FLERR, value, sizeof(char), n, fp, nullptr, error);
+  MPI_Bcast(value, n, MPI_CHAR, 0, world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write a flag and a C-style char string (including the terminating null
+   byte) into the restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_string(const std::string &str, FILE *fp)
+{
+  const char *cstr = str.c_str();
+  int n = strlen(cstr) + 1;
+  fwrite(&n, sizeof(int), 1, fp);
+  fwrite(cstr, sizeof(char), n, fp);
+}
+
+/* ----------------------------------------------------------------------
+   read an int from restart file and bcast it
+------------------------------------------------------------------------- */
+
+int LabelMap::read_int(FILE *fp)
+{
+  int value;
+  if ((comm->me == 0) && (fread(&value, sizeof(int), 1, fp) < 1)) value = -1;
+  MPI_Bcast(&value, 1, MPI_INT, 0, world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write out all current label map values as labelmap commands
+------------------------------------------------------------------------- */
+
+void LabelMap::write_map(const std::string &filename)
+{
+  if (comm->me == 0) {
+    FILE *fp = fopen(filename.c_str(), "w");
+    if (!fp) error->one(FLERR, "Cannot open label map file {}: {}", filename, utils::getsyserror());
+    if (typelabel_map.size() > 0) {
+      fputs("labelmap atom", fp);
+      for (int i = 0; i < natomtypes; ++i)
+        if (!typelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, typelabel[i]);
+      fputc('\n', fp);
+    }
+    if (btypelabel_map.size() > 0) {
+      fputs("labelmap bond", fp);
+      for (int i = 0; i < nbondtypes; ++i)
+        if (!btypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, btypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (atypelabel_map.size() > 0) {
+      fputs("labelmap angle", fp);
+      for (int i = 0; i < nangletypes; ++i)
+        if (!atypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, atypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (dtypelabel_map.size() > 0) {
+      fputs("labelmap dihedral", fp);
+      for (int i = 0; i < ndihedraltypes; ++i)
+        if (!dtypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, dtypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (itypelabel_map.size() > 0) {
+      fputs("labelmap improper", fp);
+      for (int i = 0; i < nimpropertypes; ++i)
+        if (!itypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, itypelabel[i]);
+      fputc('\n', fp);
+    }
+    fclose(fp);
+  }
+}
diff --git a/src/label_map.h b/src/label_map.h
new file mode 100644
index 0000000000..9354306c56
--- /dev/null
+++ b/src/label_map.h
@@ -0,0 +1,79 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_LABEL_MAP_H
+#define LMP_LABEL_MAP_H
+
+#include "pointers.h"    // IWYU pragma: export
+
+#include <unordered_map>
+
+namespace LAMMPS_NS {
+
+class LabelMap : protected Pointers {
+  friend class AtomVec;
+  friend class ReadData;
+
+ public:
+  LabelMap(LAMMPS *lmp, int, int, int, int, int);
+  ~LabelMap();
+
+  void modify_lmap(int, char **);              // labelmap command in the input script
+  void merge_lmap(LabelMap *, int);            // copy another lmap into this one
+  void create_lmap2lmap(LabelMap *, int);      // index mapping between two lmaps
+  int find(const std::string &, int) const;    // find numeric type of type label
+  bool is_complete(int) const;                 // check if all types are assigned
+
+  // input/output for atom class label map
+
+  void write_data(FILE *);
+  void read_restart(FILE *fp);
+  void write_restart(FILE *);
+
+ protected:
+  int natomtypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
+  std::vector<std::string> typelabel, btypelabel, atypelabel;
+  std::vector<std::string> dtypelabel, itypelabel;
+  std::unordered_map<std::string, int> typelabel_map;
+  std::unordered_map<std::string, int> btypelabel_map;
+  std::unordered_map<std::string, int> atypelabel_map;
+  std::unordered_map<std::string, int> dtypelabel_map;
+  std::unordered_map<std::string, int> itypelabel_map;
+
+  // per-type data struct mapping this label map to another
+
+  struct Lmap2Lmap {
+    int *atom;
+    int *bond;
+    int *angle;
+    int *dihedral;
+    int *improper;
+  };
+
+  Lmap2Lmap lmap2lmap;
+
+  void reset_type_labels();
+  int find_or_create(const std::string &, std::vector<std::string> &,
+                     std::unordered_map<std::string, int> &);    // look up type or create new type
+  int search(const std::string &,
+             const std::unordered_map<std::string, int> &) const;    // look up type index
+  char *read_string(FILE *);
+  void write_string(const std::string &, FILE *);
+  int read_int(FILE *);
+
+  void write_map(const std::string &);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
diff --git a/src/lammps.h b/src/lammps.h
index 4cdb873db9..811d313d91 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -62,14 +62,14 @@ class LAMMPS {
   int suffix_enable;                   // 1 if suffixes are enabled, 0 if disabled
   char *exename;                       // pointer to argv[0]
 
-  char ***packargs;                    // arguments for cmdline package commands
-  int num_package;                     // number of cmdline package commands
+  char ***packargs;    // arguments for cmdline package commands
+  int num_package;     // number of cmdline package commands
 
-  MPI_Comm external_comm;      // MPI comm encompassing external programs
-                               // when multiple programs launched by mpirun
-                               // set by -mpicolor command line arg
+  MPI_Comm external_comm;    // MPI comm encompassing external programs
+                             // when multiple programs launched by mpirun
+                             // set by -mpicolor command line arg
 
-  void *mdicomm;               // for use with MDI code coupling library
+  void *mdicomm;    // for use with MDI code coupling library
 
   const char *match_style(const char *style, const char *name);
   static const char *installed_packages[];
diff --git a/src/library.cpp b/src/library.cpp
index c9401604f0..bba0d293f4 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -5071,7 +5071,7 @@ void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalF
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style 'external'", id);
 
-    auto fext = dynamic_cast<FixExternal *>( fix);
+    auto fext = dynamic_cast<FixExternal *>(fix);
     fext->set_callback(callback, ptr);
   }
   END_CAPTURE
@@ -5179,7 +5179,7 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_energy_global(eng);
   }
   END_CAPTURE
@@ -5227,7 +5227,7 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_virial_global(virial);
   }
   END_CAPTURE
@@ -5275,7 +5275,7 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_energy_peratom(eng);
   }
   END_CAPTURE
@@ -5326,7 +5326,7 @@ void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_virial_peratom(virial);
   }
   END_CAPTURE
@@ -5370,7 +5370,7 @@ void lammps_fix_external_set_vector_length(void *handle, const char *id, int len
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_vector_length(len);
   }
   END_CAPTURE
@@ -5424,7 +5424,7 @@ void lammps_fix_external_set_vector(void *handle, const char *id, int idx, doubl
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_vector(idx, val);
   }
   END_CAPTURE
diff --git a/src/lmprestart.h b/src/lmprestart.h
index 7dc9271755..61c96acd75 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -37,8 +37,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
      EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
      EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
-     NELLIPSOIDS,NLINES,NTRIS,NBODIES,
-     ATIME,ATIMESTEP};
+     NELLIPSOIDS,NLINES,NTRIS,NBODIES,ATIME,ATIMESTEP,LABELMAP};
 
 #define LB_FACTOR 1.1
 
diff --git a/src/lmptype.h b/src/lmptype.h
index e02cd74734..2781de28a9 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -256,9 +256,9 @@ union ubuf {
 
 // declaration to lift aliasing restrictions
 
-#if defined(__INTEL_COMPILER) || defined(__PGI)
+#if defined(__INTEL_COMPILER) || (defined(__PGI) && !defined(__NVCOMPILER))
 #define _noalias restrict
-#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER)
+#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER) || defined(__NVCOMPILER)
 #define _noalias __restrict
 #else
 #define _noalias
diff --git a/src/math_special.h b/src/math_special.h
index 98d489f251..6931a8e19e 100644
--- a/src/math_special.h
+++ b/src/math_special.h
@@ -110,21 +110,30 @@ namespace MathSpecial {
    *  \param   x argument
    *  \return  x*x */
 
-  static inline double square(const double &x) { return x * x; }
+  static inline double square(const double &x)
+  {
+    return x * x;
+  }
 
   /*! Fast inline version of pow(x, 3.0)
    *
    *  \param   x argument
    *  \return  x*x */
 
-  static inline double cube(const double &x) { return x * x * x; }
+  static inline double cube(const double &x)
+  {
+    return x * x * x;
+  }
 
   /* Fast inline version of pow(-1.0, n)
    *
    *  \param   n argument (integer)
    *  \return  -1 if n is odd, 1.0 if n is even */
 
-  static inline double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; }
+  static inline double powsign(const int n)
+  {
+    return (n & 1) ? -1.0 : 1.0;
+  }
 
   /* Fast inline version of pow(x,n) for integer n
    *
diff --git a/src/min.cpp b/src/min.cpp
index d00c0deca4..62333b215c 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -121,7 +121,7 @@ void Min::init()
   // create fix needed for storing atom-based quantities
   // will delete it at end of run
 
-  fix_minimize = dynamic_cast<FixMinimize *>( modify->add_fix("MINIMIZE all MINIMIZE"));
+  fix_minimize = dynamic_cast<FixMinimize *>(modify->add_fix("MINIMIZE all MINIMIZE"));
 
   // clear out extra global and per-atom dof
   // will receive requests for new per-atom dof during pair init()
diff --git a/src/minimize.cpp b/src/minimize.cpp
index f4743d1815..7412347c34 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -31,7 +31,8 @@ Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {}
 
 void Minimize::command(int narg, char **arg)
 {
-  if (narg != 4) error->all(FLERR,"Illegal minimize command: expected 4 arguments but found {}", narg);
+  if (narg != 4)
+    error->all(FLERR, "Illegal minimize command: expected 4 arguments but found {}", narg);
 
   if (domain->box_exist == 0)
     error->all(FLERR, "Minimize command before simulation box is defined");
diff --git a/src/modify.cpp b/src/modify.cpp
index 90399abec4..aa978641a1 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -1292,7 +1292,7 @@ Compute *Modify::add_compute(const std::string &computecmd, int trysuffix)
 
 void Modify::modify_compute(int narg, char **arg)
 {
-  if (narg < 2) utils::missing_cmd_args(FLERR, "compute_modify",error);
+  if (narg < 2) utils::missing_cmd_args(FLERR, "compute_modify", error);
 
   // lookup Compute ID
 
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 702bee45af..df7d8ac415 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,8 +20,9 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
-#include "math_extra.h"
+#include "label_map.h"
 #include "math_eigen.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "tokenizer.h"
 
@@ -35,29 +35,29 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-7
 #define BIG 1.0e20
 
-#define SINERTIA 0.4            // moment of inertia prefactor for sphere
+#define SINERTIA 0.4    // moment of inertia prefactor for sphere
 
 /* ---------------------------------------------------------------------- */
 
 Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
-  Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr), radius(nullptr),
-  rmass(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr),
-  num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
-  angle_atom3(nullptr), num_dihedral(nullptr), dihedral_type(nullptr), dihedral_atom1(nullptr),
-  dihedral_atom2(nullptr), dihedral_atom3(nullptr), dihedral_atom4(nullptr), num_improper(nullptr),
-  improper_type(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
-  improper_atom3(nullptr), improper_atom4(nullptr), nspecial(nullptr), special(nullptr),
-  shake_flag(nullptr), shake_atom(nullptr), shake_type(nullptr), avec_body(nullptr), ibodyparams(nullptr),
-  dbodyparams(nullptr), fragmentmask(nullptr),
-  dx(nullptr), dxcom(nullptr), dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr)
+    Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr),
+    radius(nullptr), rmass(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr),
+    num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
+    angle_atom3(nullptr), num_dihedral(nullptr), dihedral_type(nullptr), dihedral_atom1(nullptr),
+    dihedral_atom2(nullptr), dihedral_atom3(nullptr), dihedral_atom4(nullptr),
+    num_improper(nullptr), improper_type(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
+    improper_atom3(nullptr), improper_atom4(nullptr), nspecial(nullptr), special(nullptr),
+    shake_flag(nullptr), shake_atom(nullptr), shake_type(nullptr), avec_body(nullptr),
+    ibodyparams(nullptr), dbodyparams(nullptr), fragmentmask(nullptr), dx(nullptr), dxcom(nullptr),
+    dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr)
 {
   me = comm->me;
 
-  if (index >= narg) error->all(FLERR,"Illegal molecule command");
+  if (index >= narg) error->all(FLERR, "Illegal molecule command");
 
   id = utils::strdup(arg[0]);
   if (!utils::is_id(id))
-    error->all(FLERR,"Molecule template ID must have only alphanumeric or underscore characters");
+    error->all(FLERR, "Molecule template ID must have only alphanumeric or underscore characters");
 
   // parse args until reach unknown arg (next file)
 
@@ -66,59 +66,69 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   sizescale = 1.0;
 
   int ifile = index;
-  int iarg = ifile+1;
+  int iarg = ifile + 1;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"offset") == 0) {
-      if (iarg+6 > narg) error->all(FLERR,"Illegal molecule command");
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      boffset = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      aoffset = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-      doffset = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
-      ioffset = utils::inumeric(FLERR,arg[iarg+5],false,lmp);
-      if (toffset < 0 || boffset < 0 || aoffset < 0 ||
-          doffset < 0 || ioffset < 0)
-        error->all(FLERR,"Illegal molecule command");
+    if (strcmp(arg[iarg], "offset") == 0) {
+      if (iarg + 6 > narg) error->all(FLERR, "Illegal molecule command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+      aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+      doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp);
+      ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp);
+      if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0)
+        error->all(FLERR, "Illegal molecule command");
       iarg += 6;
-    } else if (strcmp(arg[iarg],"toff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (toffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "toff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (toffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"boff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      boffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (boffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "boff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      boffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (boffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"aoff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      aoffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (aoffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "aoff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      aoffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (aoffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"doff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      doffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (doffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "doff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      doffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (doffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"ioff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      ioffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (ioffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "ioff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      ioffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (ioffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"scale") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      sizescale = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (sizescale <= 0.0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "scale") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      sizescale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      if (sizescale <= 0.0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else break;
+    } else
+      break;
   }
 
   index = iarg;
 
+  if (atom->labelmapflag &&
+      ((toffset > 0) || (boffset > 0) || (aoffset > 0) || (doffset > 0) || (ioffset > 0))) {
+    if (comm->me == 0)
+      error->warning(FLERR,
+                     "Using molecule command with type offsets and a labelmap. "
+                     "Offsets will be only applied to numeric types and not to type labels");
+  }
+
   // last molecule if have scanned all args
 
-  if (iarg == narg) last = 1;
-  else last = 0;
+  if (iarg == narg)
+    last = 1;
+  else
+    last = 0;
 
   // initialize all fields to empty
 
@@ -127,9 +137,9 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   // scan file for sizes of all fields and allocate storage for them
 
   if (me == 0) {
-    fp = fopen(arg[ifile],"r");
+    fp = fopen(arg[ifile], "r");
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open molecule file {}: {}",arg[ifile], utils::getsyserror());
+      error->one(FLERR, "Cannot open molecule file {}: {}", arg[ifile], utils::getsyserror());
   }
   read(0);
   if (me == 0) fclose(fp);
@@ -137,30 +147,30 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
 
   // read file again to populate all fields
 
-  if (me == 0) fp = fopen(arg[ifile],"r");
+  if (me == 0) fp = fopen(arg[ifile], "r");
   read(1);
   if (me == 0) fclose(fp);
 
   // stats
 
   if (me == 0)
-    utils::logmesg(lmp,"Read molecule template {}:\n  {} molecules\n"
+    utils::logmesg(lmp,
+                   "Read molecule template {}:\n  {} molecules\n"
                    "  {} fragments\n"
                    "  {} atoms with max type {}\n"
                    "  {} bonds with max type {}\n"
                    "  {} angles with max type {}\n"
                    "  {} dihedrals with max type {}\n"
-                   "  {} impropers with max type {}\n", id,nmolecules,
-                   nfragments,natoms,ntypes,nbonds,nbondtypes,nangles,
-                   nangletypes,ndihedrals,ndihedraltypes,nimpropers,
-                   nimpropertypes);
+                   "  {} impropers with max type {}\n",
+                   id, nmolecules, nfragments, natoms, ntypes, nbonds, nbondtypes, nangles,
+                   nangletypes, ndihedrals, ndihedraltypes, nimpropers, nimpropertypes);
 }
 
 /* ---------------------------------------------------------------------- */
 
 Molecule::~Molecule()
 {
-  delete [] id;
+  delete[] id;
   deallocate();
 }
 
@@ -188,7 +198,7 @@ void Molecule::compute_center()
   center[2] /= natoms;
 
   memory->destroy(dx);
-  memory->create(dx,natoms,3,"molecule:dx");
+  memory->create(dx, natoms, 3, "molecule:dx");
 
   for (int i = 0; i < natoms; i++) {
     dx[i][0] = x[i][0] - center[0];
@@ -200,7 +210,7 @@ void Molecule::compute_center()
   for (int i = 0; i < natoms; i++) {
     double rad = MathExtra::len3(dx[i]);
     if (radiusflag) rad += radius[i];
-    molradius = MAX(molradius,rad);
+    molradius = MAX(molradius, rad);
   }
 }
 
@@ -218,8 +228,10 @@ void Molecule::compute_mass()
 
   masstotal = 0.0;
   for (int i = 0; i < natoms; i++) {
-    if (rmassflag) masstotal += rmass[i];
-    else masstotal += atom->mass[type[i]];
+    if (rmassflag)
+      masstotal += rmass[i];
+    else
+      masstotal += atom->mass[type[i]];
   }
 }
 
@@ -243,11 +255,13 @@ void Molecule::compute_com()
     double onemass;
     com[0] = com[1] = com[2] = 0.0;
     for (int i = 0; i < natoms; i++) {
-      if (rmassflag) onemass = rmass[i];
-      else onemass = atom->mass[type[i]];
-      com[0] += x[i][0]*onemass;
-      com[1] += x[i][1]*onemass;
-      com[2] += x[i][2]*onemass;
+      if (rmassflag)
+        onemass = rmass[i];
+      else
+        onemass = atom->mass[type[i]];
+      com[0] += x[i][0] * onemass;
+      com[1] += x[i][1] * onemass;
+      com[2] += x[i][2] * onemass;
     }
     if (masstotal > 0.0) {
       com[0] /= masstotal;
@@ -257,7 +271,7 @@ void Molecule::compute_com()
   }
 
   memory->destroy(dxcom);
-  memory->create(dxcom,natoms,3,"molecule:dxcom");
+  memory->create(dxcom, natoms, 3, "molecule:dxcom");
 
   for (int i = 0; i < natoms; i++) {
     dxcom[i][0] = x[i][0] - com[0];
@@ -279,8 +293,8 @@ void Molecule::compute_com()
     double dx = x[comatom][0] - x[i][0];
     double dy = x[comatom][1] - x[i][1];
     double dz = x[comatom][2] - x[i][2];
-    double rsq = dx*dx + dy*dy + dz*dz;
-    rsqmax = MAX(rsqmax,rsq);
+    double rsq = dx * dx + dy * dy + dz * dz;
+    rsqmax = MAX(rsqmax, rsq);
   }
 
   comatom++;
@@ -305,29 +319,33 @@ void Molecule::compute_inertia()
 
     atom->check_mass(FLERR);
 
-    double onemass,dx,dy,dz;
+    double onemass, dx, dy, dz;
     for (int i = 0; i < 6; i++) itensor[i] = 0.0;
     for (int i = 0; i < natoms; i++) {
-      if (rmassflag) onemass = rmass[i];
-      else onemass = atom->mass[type[i]];
+      if (rmassflag)
+        onemass = rmass[i];
+      else
+        onemass = atom->mass[type[i]];
       dx = dxcom[i][0];
       dy = dxcom[i][1];
       dz = dxcom[i][2];
-      itensor[0] += onemass * (dy*dy + dz*dz);
-      itensor[1] += onemass * (dx*dx + dz*dz);
-      itensor[2] += onemass * (dx*dx + dy*dy);
-      itensor[3] -= onemass * dy*dz;
-      itensor[4] -= onemass * dx*dz;
-      itensor[5] -= onemass * dx*dy;
+      itensor[0] += onemass * (dy * dy + dz * dz);
+      itensor[1] += onemass * (dx * dx + dz * dz);
+      itensor[2] += onemass * (dx * dx + dy * dy);
+      itensor[3] -= onemass * dy * dz;
+      itensor[4] -= onemass * dx * dz;
+      itensor[5] -= onemass * dx * dy;
     }
 
     if (radiusflag) {
       for (int i = 0; i < natoms; i++) {
-        if (rmassflag) onemass = rmass[i];
-        else onemass = atom->mass[type[i]];
-        itensor[0] += SINERTIA*onemass * radius[i]*radius[i];
-        itensor[1] += SINERTIA*onemass * radius[i]*radius[i];
-        itensor[2] += SINERTIA*onemass * radius[i]*radius[i];
+        if (rmassflag)
+          onemass = rmass[i];
+        else
+          onemass = atom->mass[type[i]];
+        itensor[0] += SINERTIA * onemass * radius[i] * radius[i];
+        itensor[1] += SINERTIA * onemass * radius[i] * radius[i];
+        itensor[2] += SINERTIA * onemass * radius[i] * radius[i];
       }
     }
   }
@@ -337,7 +355,7 @@ void Molecule::compute_inertia()
   // evectors and exzy = 3 evectors = principal axes of rigid body
 
   double cross[3];
-  double tensor[3][3],evectors[3][3];
+  double tensor[3][3], evectors[3][3];
 
   tensor[0][0] = itensor[0];
   tensor[1][1] = itensor[1];
@@ -346,8 +364,8 @@ void Molecule::compute_inertia()
   tensor[0][2] = tensor[2][0] = itensor[4];
   tensor[0][1] = tensor[1][0] = itensor[5];
 
-  if (MathEigen::jacobi3(tensor,inertia,evectors))
-    error->all(FLERR,"Insufficient Jacobi rotations for rigid molecule");
+  if (MathEigen::jacobi3(tensor, inertia, evectors))
+    error->all(FLERR, "Insufficient Jacobi rotations for rigid molecule");
 
   ex[0] = evectors[0][0];
   ex[1] = evectors[1][0];
@@ -362,30 +380,29 @@ void Molecule::compute_inertia()
   // if any principal moment < scaled EPSILON, set to 0.0
 
   double max;
-  max = MAX(inertia[0],inertia[1]);
-  max = MAX(max,inertia[2]);
+  max = MAX(inertia[0], inertia[1]);
+  max = MAX(max, inertia[2]);
 
-  if (inertia[0] < EPSILON*max) inertia[0] = 0.0;
-  if (inertia[1] < EPSILON*max) inertia[1] = 0.0;
-  if (inertia[2] < EPSILON*max) inertia[2] = 0.0;
+  if (inertia[0] < EPSILON * max) inertia[0] = 0.0;
+  if (inertia[1] < EPSILON * max) inertia[1] = 0.0;
+  if (inertia[2] < EPSILON * max) inertia[2] = 0.0;
 
   // enforce 3 evectors as a right-handed coordinate system
   // flip 3rd vector if needed
 
-  MathExtra::cross3(ex,ey,cross);
-  if (MathExtra::dot3(cross,ez) < 0.0) MathExtra::negate3(ez);
+  MathExtra::cross3(ex, ey, cross);
+  if (MathExtra::dot3(cross, ez) < 0.0) MathExtra::negate3(ez);
 
   // create quaternion
 
-  MathExtra::exyz_to_q(ex,ey,ez,quat);
+  MathExtra::exyz_to_q(ex, ey, ez, quat);
 
   // compute displacements in body frame defined by quat
 
   memory->destroy(dxbody);
-  memory->create(dxbody,natoms,3,"molecule:dxbody");
+  memory->create(dxbody, natoms, 3, "molecule:dxbody");
 
-  for (int i = 0; i < natoms; i++)
-    MathExtra::transpose_matvec(ex,ey,ez,dxcom[i],dxbody[i]);
+  for (int i = 0; i < natoms; i++) MathExtra::transpose_matvec(ex, ey, ez, dxcom[i], dxbody[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -402,8 +419,8 @@ void Molecule::read(int flag)
   // skip 1st line of file
 
   if (me == 0) {
-    eof = fgets(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of molecule file");
+    eof = fgets(line, MAXLINE, fp);
+    if (eof == nullptr) error->one(FLERR, "Unexpected end of molecule file");
   }
 
   // read header lines
@@ -447,7 +464,7 @@ void Molecule::read(int flag)
         massflag = 1;
         masstotal = values.next_double();
         nwant = 2;
-        masstotal *= sizescale*sizescale*sizescale;
+        masstotal *= sizescale * sizescale * sizescale;
       } else if (values.contains("com")) {
         comflag = 1;
         com[0] = values.next_double();
@@ -458,7 +475,7 @@ void Molecule::read(int flag)
         com[1] *= sizescale;
         com[2] *= sizescale;
         if (domain->dimension == 2 && com[2] != 0.0)
-          error->all(FLERR,"Molecule file z center-of-mass must be 0.0 for 2d");
+          error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d");
       } else if (values.contains("inertia")) {
         inertiaflag = 1;
         itensor[0] = values.next_double();
@@ -468,7 +485,7 @@ void Molecule::read(int flag)
         itensor[4] = values.next_double();
         itensor[5] = values.next_double();
         nwant = 7;
-        const double scale5 = sizescale*sizescale*sizescale*sizescale*sizescale;
+        const double scale5 = sizescale * sizescale * sizescale * sizescale * sizescale;
         itensor[0] *= scale5;
         itensor[1] *= scale5;
         itensor[2] *= scale5;
@@ -477,45 +494,41 @@ void Molecule::read(int flag)
         itensor[5] *= scale5;
       } else if (values.contains("body")) {
         bodyflag = 1;
-        avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
-        if (!avec_body)
-          error->all(FLERR,"Molecule file requires atom style body");
+        avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
+        if (!avec_body) error->all(FLERR, "Molecule file requires atom style body");
         nibody = values.next_int();
         ndbody = values.next_int();
         nwant = 3;
       } else {
         // unknown header keyword
-        if (utils::strmatch(text,"^\\d+\\s+\\S+")) {
+        if (utils::strmatch(text, "^\\d+\\s+\\S+")) {
           values.next_int();
           auto keyword = values.next_string();
-          error->one(FLERR,"Invalid header keyword: {}",keyword);
-        } else break;
+          error->one(FLERR, "Invalid header keyword: {}", keyword);
+        } else
+          break;
       }
-      if (nmatch != nwant)
-        error->one(FLERR,"Invalid header line format in molecule file");
+      if (nmatch != nwant) error->one(FLERR, "Invalid header line format in molecule file");
     } catch (TokenizerException &e) {
-      error->one(FLERR,"Invalid header in molecule file: {}", e.what());
+      error->one(FLERR, "Invalid header in molecule file: {}", e.what());
     }
   }
 
   // error checks
 
-  if (natoms < 1)
-    error->all(FLERR,"No atoms or invalid atom count in molecule file");
-  if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file");
-  if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file");
-  if (ndihedrals < 0)
-    error->all(FLERR,"Invalid dihedral count in molecule file");
-  if (nimpropers < 0)
-    error->all(FLERR,"Invalid improper count in molecule file");
+  if (natoms < 1) error->all(FLERR, "No atoms or invalid atom count in molecule file");
+  if (nbonds < 0) error->all(FLERR, "Invalid bond count in molecule file");
+  if (nangles < 0) error->all(FLERR, "Invalid angle count in molecule file");
+  if (ndihedrals < 0) error->all(FLERR, "Invalid dihedral count in molecule file");
+  if (nimpropers < 0) error->all(FLERR, "Invalid improper count in molecule file");
 
   // count = vector for tallying bonds,angles,etc per atom
 
-  if (flag == 0) memory->create(count,natoms,"molecule:count");
+  if (flag == 0) memory->create(count, natoms, "molecule:count");
 
   // grab keyword and skip next line
 
-  std::string keyword = parse_keyword(0,line);
+  std::string keyword = parse_keyword(0, line);
   readline(line);
 
   // loop over sections of molecule file
@@ -523,127 +536,152 @@ void Molecule::read(int flag)
   while (!keyword.empty()) {
     if (keyword == "Coords") {
       xflag = 1;
-      if (flag) coords(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        coords(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Types") {
       typeflag = 1;
-      if (flag) types(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        types(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Molecules") {
       moleculeflag = 1;
-      if (flag) molecules(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        molecules(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Fragments") {
       if (nfragments == 0)
-        error->all(FLERR,"Found Fragments section but no nfragments setting in header");
+        error->all(FLERR, "Found Fragments section but no nfragments setting in header");
       fragmentflag = 1;
-      if (flag) fragments(line);
-      else skip_lines(nfragments,line,keyword);
+      if (flag)
+        fragments(line);
+      else
+        skip_lines(nfragments, line, keyword);
     } else if (keyword == "Charges") {
       qflag = 1;
-      if (flag) charges(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        charges(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Diameters") {
       radiusflag = 1;
-      if (flag) diameters(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        diameters(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Masses") {
       rmassflag = 1;
-      if (flag) masses(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        masses(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Bonds") {
-      if (nbonds == 0)
-        error->all(FLERR,"Found Bonds section but no nbonds setting in header");
+      if (nbonds == 0) error->all(FLERR, "Found Bonds section but no nbonds setting in header");
       bondflag = tag_require = 1;
-      bonds(flag,line);
+      bonds(flag, line);
     } else if (keyword == "Angles") {
-      if (nangles == 0)
-        error->all(FLERR,"Found Angles section but no nangles setting in header");
+      if (nangles == 0) error->all(FLERR, "Found Angles section but no nangles setting in header");
       angleflag = tag_require = 1;
-      angles(flag,line);
+      angles(flag, line);
     } else if (keyword == "Dihedrals") {
-      if (ndihedrals == 0) error->all(FLERR,"Found Dihedrals section"
-                                      "but no ndihedrals setting in header");
+      if (ndihedrals == 0)
+        error->all(FLERR,
+                   "Found Dihedrals section"
+                   "but no ndihedrals setting in header");
       dihedralflag = tag_require = 1;
-      dihedrals(flag,line);
+      dihedrals(flag, line);
     } else if (keyword == "Impropers") {
-      if (nimpropers == 0) error->all(FLERR,"Found Impropers section"
-                                      "but no nimpropers setting in header");
+      if (nimpropers == 0)
+        error->all(FLERR,
+                   "Found Impropers section"
+                   "but no nimpropers setting in header");
       improperflag = tag_require = 1;
-      impropers(flag,line);
+      impropers(flag, line);
 
     } else if (keyword == "Special Bond Counts") {
       nspecialflag = 1;
-      nspecial_read(flag,line);
+      nspecial_read(flag, line);
     } else if (keyword == "Special Bonds") {
       specialflag = tag_require = 1;
-      if (flag) special_read(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        special_read(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Shake Flags") {
       shakeflagflag = 1;
-      if (flag) shakeflag_read(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        shakeflag_read(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Shake Atoms") {
       shakeatomflag = tag_require = 1;
       if (shaketypeflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Shake Flags section must come before Shake Atoms section");
-      if (flag) shakeatom_read(line);
-      else skip_lines(natoms,line,keyword);
+        error->all(FLERR, "Shake Flags section must come before Shake Atoms section");
+      if (flag)
+        shakeatom_read(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Shake Bond Types") {
       shaketypeflag = 1;
       if (shakeatomflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Shake Flags section must come before Shake Bonds section");
-      if (flag) shaketype_read(line);
-      else skip_lines(natoms,line,keyword);
+        error->all(FLERR, "Shake Flags section must come before Shake Bonds section");
+      if (flag)
+        shaketype_read(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Body Integers") {
       if (bodyflag == 0 || nibody == 0)
-        error->all(FLERR,"Found Body Integers section but no setting in header");
+        error->all(FLERR, "Found Body Integers section but no setting in header");
       ibodyflag = 1;
-      body(flag,0,line);
+      body(flag, 0, line);
     } else if (keyword == "Body Doubles") {
       if (bodyflag == 0 || ndbody == 0)
-        error->all(FLERR,"Found Body Doubles section but no setting in header");
+        error->all(FLERR, "Found Body Doubles section but no setting in header");
       dbodyflag = 1;
-      body(flag,1,line);
+      body(flag, 1, line);
     } else {
 
       // Error: Either a too long/short section or a typo in the keyword
 
-      if (utils::strmatch(keyword,"^[A-Za-z ]+$"))
-        error->one(FLERR,"Unknown section '{}' in molecule file\n",keyword);
-      else error->one(FLERR,"Unexpected line in molecule file "
-                      "while looking for the next section:\n{}",line);
+      if (utils::strmatch(keyword, "^[A-Za-z ]+$"))
+        error->one(FLERR, "Unknown section '{}' in molecule file\n", keyword);
+      else
+        error->one(FLERR,
+                   "Unexpected line in molecule file while looking for the next section:\n{}",
+                   line);
     }
-    keyword = parse_keyword(1,line);
+    keyword = parse_keyword(1, line);
   }
 
   // error check
 
   if (flag == 0) {
     if ((nspecialflag && !specialflag) || (!nspecialflag && specialflag))
-      error->all(FLERR,"Molecule file needs both Special Bond sections");
-    if (specialflag && !bondflag)
-      error->all(FLERR,"Molecule file has special flags but no bonds");
+      error->all(FLERR, "Molecule file needs both Special Bond sections");
+    if (specialflag && !bondflag) error->all(FLERR, "Molecule file has special flags but no bonds");
     if ((shakeflagflag || shakeatomflag || shaketypeflag) && !shakeflag)
-      error->all(FLERR,"Molecule file shake info is incomplete");
+      error->all(FLERR, "Molecule file shake info is incomplete");
     if (bodyflag && nibody && ibodyflag == 0)
-      error->all(FLERR,"Molecule file has no Body Integers section");
+      error->all(FLERR, "Molecule file has no Body Integers section");
     if (bodyflag && ndbody && dbodyflag == 0)
-      error->all(FLERR,"Molecule file has no Body Doubles section");
+      error->all(FLERR, "Molecule file has no Body Doubles section");
     if (nfragments > 0 && !fragmentflag)
-      error->all(FLERR,"Molecule file has no Fragments section");
+      error->all(FLERR, "Molecule file has no Fragments section");
   }
 
   // auto-generate special bonds if needed and not in file
 
   if (bondflag && specialflag == 0) {
     if (domain->box_exist == 0)
-      error->all(FLERR,"Cannot auto-generate special bonds before simulation box is defined");
+      error->all(FLERR, "Cannot auto-generate special bonds before simulation box is defined");
 
     if (flag) {
       special_generate();
@@ -657,12 +695,10 @@ void Molecule::read(int flag)
 
   if (bodyflag) {
     radiusflag = 1;
-    if (natoms != 1)
-      error->all(FLERR,"Molecule natoms must be 1 for body particle");
-    if (sizescale != 1.0)
-      error->all(FLERR,"Molecule sizescale must be 1.0 for body particle");
+    if (natoms != 1) error->all(FLERR, "Molecule natoms must be 1 for body particle");
+    if (sizescale != 1.0) error->all(FLERR, "Molecule sizescale must be 1.0 for body particle");
     if (flag) {
-      radius[0] = avec_body->radius_body(nibody,ndbody,ibodyparams,dbodyparams);
+      radius[0] = avec_body->radius_body(nibody, ndbody, ibodyparams, dbodyparams);
       maxradius = radius[0];
     }
   }
@@ -685,11 +721,11 @@ void Molecule::coords(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Coords section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Coords section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Coords section of molecule file");
+        error->all(FLERR, "Invalid atom index in Coords section of molecule file");
       count[iatom]++;
       x[iatom][0] = values.next_double();
       x[iatom][1] = values.next_double();
@@ -700,16 +736,18 @@ void Molecule::coords(char *line)
       x[iatom][2] *= sizescale;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Coords section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Coords section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Atom {} missing in Coords section of molecule file",i+1);
+    if (count[i] == 0)
+      error->all(FLERR, "Atom {} missing in Coords section of molecule file", i + 1);
 
   if (domain->dimension == 2) {
     for (int i = 0; i < natoms; i++)
       if (x[i][2] != 0.0)
-        error->all(FLERR,"Z coord in molecule file for atom {} must be 0.0 for 2d-simulation",i+1);
+        error->all(FLERR, "Z coord in molecule file for atom {} must be 0.0 for 2d-simulation",
+                   i + 1);
   }
 }
 
@@ -718,38 +756,59 @@ void Molecule::coords(char *line)
    set ntypes = max of any atom type
 ------------------------------------------------------------------------- */
 
+// clang-format on
 void Molecule::types(char *line)
 {
+  const std::string location = "Types section of molecule file";
+  std::string typestr;
   for (int i = 0; i < natoms; i++) count[i] = 0;
-  try {
-    for (int i = 0; i < natoms; i++) {
-      readline(line);
 
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Types section of molecule file: {}",line);
-
-      int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Types section of molecule file");
-      count[iatom]++;
-      type[iatom] = values.next_int();
-      type[iatom] += toffset;
+  for (int i = 0; i < natoms; i++) {
+    readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 2) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+
+    int iatom = utils::inumeric(FLERR, values[0], false, lmp);
+    if (iatom < 1 || iatom > natoms)
+      error->all(FLERR, "Invalid atom index {} in {}: {}", iatom, location, utils::trim(line));
+    count[--iatom]++;
+
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        type[iatom] = utils::inumeric(FLERR, typestr, false, lmp);
+        type[iatom] += toffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid atom type {} in {}: {}", typestr, location, utils::trim(line));
+        type[iatom] = atom->lmap->find(typestr, Atom::ATOM);
+        if (type[iatom] == -1)
+          error->all(FLERR, "Unknown atom type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
-  } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Types section of molecule file: {}\n{}",e.what(),line);
   }
 
   for (int i = 0; i < natoms; i++) {
-    if (count[i] == 0) error->all(FLERR,"Atom {} missing in Types section of molecule file",i+1);
-
+    if (count[i] == 0) error->all(FLERR, "Atom {} missing in {}", i + 1, location);
     if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes)))
-      error->all(FLERR,"Invalid atom type {} for atom {} in molecule file",type[i],i+1);
-
-    ntypes = MAX(ntypes,type[i]);
+      error->all(FLERR, "Invalid atom type {} for atom {} in molecule file", type[i], i + 1);
+    ntypes = MAX(ntypes, type[i]);
   }
 }
-
+// clang-format off
 /* ----------------------------------------------------------------------
    read molecules from file
    set nmolecules = max of any molecule type
@@ -763,29 +822,28 @@ void Molecule::molecules(char *line)
       readline(line);
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Molecules section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Molecules section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Molecules section of molecule file");
+        error->all(FLERR, "Invalid atom index in Molecules section of molecule file");
       count[iatom]++;
       molecule[iatom] = values.next_tagint();
       // molecule[iatom] += moffset; // placeholder for possible molecule offset
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Molecules section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Molecules section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Molecules section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Molecules section of molecule file", i + 1);
   }
   for (int i = 0; i < natoms; i++) {
     if (molecule[i] < 0)
-      error->all(FLERR,"Invalid molecule ID {} for atom {} in molecule file",molecule[i],i+1);
+      error->all(FLERR, "Invalid molecule ID {} for atom {} in molecule file", molecule[i], i + 1);
   }
-  for (int i = 0; i < natoms; i++)
-    nmolecules = MAX(nmolecules,molecule[i]);
+  for (int i = 0; i < natoms; i++) nmolecules = MAX(nmolecules, molecule[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -800,22 +858,25 @@ void Molecule::fragments(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
 
-      if ((int)values.count() > natoms+1)
-        error->all(FLERR,"Too many atoms per fragment in Fragments section of molecule file");
+      if ((int) values.count() > natoms + 1)
+        error->all(FLERR, "Too many atoms per fragment in Fragments section of molecule file");
 
       fragmentnames[i] = values.next_string();
 
       while (values.has_next()) {
-        int iatom = values.next_int()-1;
+        int iatom = values.next_int() - 1;
         if (iatom < 0 || iatom >= natoms)
-          error->all(FLERR,"Invalid atom ID {} for fragment {} in Fragments section of "
-                     "molecule file", iatom+1, fragmentnames[i]);
+          error->all(FLERR,
+                     "Invalid atom ID {} for fragment {} in Fragments section of molecule file",
+                     iatom + 1, fragmentnames[i]);
         fragmentmask[i][iatom] = 1;
       }
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid atom ID in Fragments section of "
-               "molecule file: {}\n{}", e.what(),line);
+    error->all(FLERR,
+               "Invalid atom ID in Fragments section of "
+               "molecule file: {}\n{}",
+               e.what(), line);
   }
 }
 
@@ -831,23 +892,23 @@ void Molecule::charges(char *line)
       readline(line);
 
       ValueTokenizer values(utils::trim_comment(line));
-      if ((int)values.count() != 2)
-        error->all(FLERR,"Invalid line in Charges section of molecule file: {}",line);
+      if ((int) values.count() != 2)
+        error->all(FLERR, "Invalid line in Charges section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Charges section of molecule file");
+        error->all(FLERR, "Invalid atom index in Charges section of molecule file");
 
       count[iatom]++;
       q[iatom] = values.next_double();
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Charges section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Charges section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Charges section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Charges section of molecule file", i + 1);
   }
 }
 
@@ -865,25 +926,25 @@ void Molecule::diameters(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Diameters section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Diameters section of molecule file: {}", line);
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Diameters section of molecule file");
+        error->all(FLERR, "Invalid atom index in Diameters section of molecule file");
       count[iatom]++;
       radius[iatom] = values.next_double();
       radius[iatom] *= sizescale;
       radius[iatom] *= 0.5;
-      maxradius = MAX(maxradius,radius[iatom]);
+      maxradius = MAX(maxradius, radius[iatom]);
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Diameters section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Diameters section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Diameters section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Diameters section of molecule file", i + 1);
     if (radius[i] < 0.0)
-      error->all(FLERR,"Invalid atom diameter {} for atom {} in molecule file", radius[i], i+1);
+      error->all(FLERR, "Invalid atom diameter {} for atom {} in molecule file", radius[i], i + 1);
   }
 }
 
@@ -900,25 +961,24 @@ void Molecule::masses(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Masses section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Masses section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Masses section of molecule file");
+        error->all(FLERR, "Invalid atom index in Masses section of molecule file");
       count[iatom]++;
       rmass[iatom] = values.next_double();
-      rmass[iatom] *= sizescale*sizescale*sizescale;
+      rmass[iatom] *= sizescale * sizescale * sizescale;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Masses section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Masses section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
-    if (count[i] == 0)   error->all(FLERR,"Atom {} missing in Masses "
-                                                    "section of molecule file",i+1);
+    if (count[i] == 0)
+      error->all(FLERR, "Atom {} missing in Masses section of molecule file", i + 1);
     if (rmass[i] <= 0.0)
-      error->all(FLERR,"Invalid atom mass {} for atom {} "
-                                   "in molecule file", radius[i], i+1);
+      error->all(FLERR, "Invalid atom mass {} for atom {} in molecule file", radius[i], i + 1);
   }
 }
 
@@ -932,8 +992,10 @@ void Molecule::masses(char *line)
 
 void Molecule::bonds(int flag, char *line)
 {
+  const std::string location = "Bonds section of molecule file";
   int itype;
-  tagint m,atom1,atom2;
+  tagint m, atom1, atom2;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -943,42 +1005,59 @@ void Molecule::bonds(int flag, char *line)
 
   for (int i = 0; i < nbonds; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 4) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Bonds section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Bonds section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += boffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid bond type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::BOND);
+        if (itype == -1)
+          error->all(FLERR, "Unknown bond type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += boffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
-      error->all(FLERR,"Invalid atom ID in Bonds section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes)))
-      error->all(FLERR,"Invalid bond type in Bonds section of molecule file");
+      error->all(FLERR, "Invalid bond type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom1-1;
-      nbondtypes = MAX(nbondtypes,itype);
+      m = atom1 - 1;
+      nbondtypes = MAX(nbondtypes, itype);
       bond_type[m][num_bond[m]] = itype;
       bond_atom[m][num_bond[m]] = atom2;
       num_bond[m]++;
       if (newton_bond == 0) {
-        m = atom2-1;
+        m = atom2 - 1;
         bond_type[m][num_bond[m]] = itype;
         bond_atom[m][num_bond[m]] = atom1;
         num_bond[m]++;
       }
     } else {
-      count[atom1-1]++;
-      if (newton_bond == 0) count[atom2-1]++;
+      count[atom1 - 1]++;
+      if (newton_bond == 0) count[atom2 - 1]++;
     }
   }
 
@@ -986,8 +1065,7 @@ void Molecule::bonds(int flag, char *line)
 
   if (flag == 0) {
     bond_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      bond_per_atom = MAX(bond_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) bond_per_atom = MAX(bond_per_atom, count[i]);
   }
 }
 
@@ -1000,8 +1078,10 @@ void Molecule::bonds(int flag, char *line)
 
 void Molecule::angles(int flag, char *line)
 {
+  const std::string location = "Angles section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3;
+  tagint m, atom1, atom2, atom3;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1011,46 +1091,62 @@ void Molecule::angles(int flag, char *line)
 
   for (int i = 0; i < nangles; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 5) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 5)
-        error->all(FLERR,"Invalid line in Angles section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Angles section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += aoffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid angle type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::ANGLE);
+        if (itype == -1)
+          error->all(FLERR, "Unknown angle type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += aoffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
-      error->all(FLERR,"Invalid atom ID in Angles section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes)))
-      error->all(FLERR,"Invalid angle type in Angles section of molecule file");
+      error->all(FLERR, "Invalid angle type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      nangletypes = MAX(nangletypes,itype);
+      m = atom2 - 1;
+      nangletypes = MAX(nangletypes, itype);
       angle_type[m][num_angle[m]] = itype;
       angle_atom1[m][num_angle[m]] = atom1;
       angle_atom2[m][num_angle[m]] = atom2;
       angle_atom3[m][num_angle[m]] = atom3;
       num_angle[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         angle_type[m][num_angle[m]] = itype;
         angle_atom1[m][num_angle[m]] = atom1;
         angle_atom2[m][num_angle[m]] = atom2;
         angle_atom3[m][num_angle[m]] = atom3;
         num_angle[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         angle_type[m][num_angle[m]] = itype;
         angle_atom1[m][num_angle[m]] = atom1;
         angle_atom2[m][num_angle[m]] = atom2;
@@ -1058,10 +1154,10 @@ void Molecule::angles(int flag, char *line)
         num_angle[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
       }
     }
   }
@@ -1070,8 +1166,7 @@ void Molecule::angles(int flag, char *line)
 
   if (flag == 0) {
     angle_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      angle_per_atom = MAX(angle_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]);
   }
 }
 
@@ -1084,8 +1179,10 @@ void Molecule::angles(int flag, char *line)
 
 void Molecule::dihedrals(int flag, char *line)
 {
+  const std::string location = "Dihedrals section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3,atom4;
+  tagint m, atom1, atom2, atom3, atom4;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1095,37 +1192,52 @@ void Molecule::dihedrals(int flag, char *line)
 
   for (int i = 0; i < ndihedrals; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 6)
-        error->all(FLERR,"Invalid line in Dihedrals section of molecule file: {}",line);
-
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-      atom4 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Dihedrals section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += doffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid dihedral type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::DIHEDRAL);
+        if (itype == -1)
+          error->all(FLERR, "Unknown dihedral type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += doffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+    atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom4 <= 0) || (atom4 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
-        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->all(FLERR,"Invalid atom ID in dihedrals section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) ||
+        (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) ||
+        (atom3 == atom4))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes)))
-      error->all(FLERR,"Invalid dihedral type in Dihedrals section of molecule file");
+      error->all(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      ndihedraltypes = MAX(ndihedraltypes,itype);
+      m = atom2 - 1;
+      ndihedraltypes = MAX(ndihedraltypes, itype);
       dihedral_type[m][num_dihedral[m]] = itype;
       dihedral_atom1[m][num_dihedral[m]] = atom1;
       dihedral_atom2[m][num_dihedral[m]] = atom2;
@@ -1133,21 +1245,21 @@ void Molecule::dihedrals(int flag, char *line)
       dihedral_atom4[m][num_dihedral[m]] = atom4;
       num_dihedral[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
         dihedral_atom3[m][num_dihedral[m]] = atom3;
         dihedral_atom4[m][num_dihedral[m]] = atom4;
         num_dihedral[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
         dihedral_atom3[m][num_dihedral[m]] = atom3;
         dihedral_atom4[m][num_dihedral[m]] = atom4;
         num_dihedral[m]++;
-        m = atom4-1;
+        m = atom4 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
@@ -1156,11 +1268,11 @@ void Molecule::dihedrals(int flag, char *line)
         num_dihedral[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
-        count[atom4-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
+        count[atom4 - 1]++;
       }
     }
   }
@@ -1169,8 +1281,7 @@ void Molecule::dihedrals(int flag, char *line)
 
   if (flag == 0) {
     dihedral_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      dihedral_per_atom = MAX(dihedral_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) dihedral_per_atom = MAX(dihedral_per_atom, count[i]);
   }
 }
 
@@ -1183,8 +1294,10 @@ void Molecule::dihedrals(int flag, char *line)
 
 void Molecule::impropers(int flag, char *line)
 {
+  const std::string location = "Impropers section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3,atom4;
+  tagint m, atom1, atom2, atom3, atom4;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1194,36 +1307,52 @@ void Molecule::impropers(int flag, char *line)
 
   for (int i = 0; i < nimpropers; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 6)
-        error->all(FLERR,"Invalid line in Impropers section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-      atom4 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Impropers section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += ioffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid improper type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::IMPROPER);
+        if (itype == -1)
+          error->all(FLERR, "Unknown improper type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += ioffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+    atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom4 <= 0) || (atom4 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
-        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->all(FLERR,"Invalid atom ID in impropers section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) ||
+        (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) ||
+        (atom3 == atom4))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes)))
-      error->all(FLERR,"Invalid improper type in Impropers section of molecule file");
+      error->all(FLERR, "Invalid improper type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      nimpropertypes = MAX(nimpropertypes,itype);
+      m = atom2 - 1;
+      nimpropertypes = MAX(nimpropertypes, itype);
       improper_type[m][num_improper[m]] = itype;
       improper_atom1[m][num_improper[m]] = atom1;
       improper_atom2[m][num_improper[m]] = atom2;
@@ -1231,21 +1360,21 @@ void Molecule::impropers(int flag, char *line)
       improper_atom4[m][num_improper[m]] = atom4;
       num_improper[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
         improper_atom3[m][num_improper[m]] = atom3;
         improper_atom4[m][num_improper[m]] = atom4;
         num_improper[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
         improper_atom3[m][num_improper[m]] = atom3;
         improper_atom4[m][num_improper[m]] = atom4;
         num_improper[m]++;
-        m = atom4-1;
+        m = atom4 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
@@ -1254,11 +1383,11 @@ void Molecule::impropers(int flag, char *line)
         num_improper[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
-        count[atom4-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
+        count[atom4 - 1]++;
       }
     }
   }
@@ -1267,8 +1396,7 @@ void Molecule::impropers(int flag, char *line)
 
   if (flag == 0) {
     improper_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      improper_per_atom = MAX(improper_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) improper_per_atom = MAX(improper_per_atom, count[i]);
   }
 }
 
@@ -1290,21 +1418,22 @@ void Molecule::nspecial_read(int flag, char *line)
     try {
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Special Bond Counts section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}", line);
       values.next_int();
       c1 = values.next_tagint();
       c2 = values.next_tagint();
       c3 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Special Bond Counts section of "
-                 "molecule file: {}\n{}",e.what(),line);
+      error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}\n{}",
+                 e.what(), line);
     }
 
     if (flag) {
       nspecial[i][0] = c1;
-      nspecial[i][1] = c1+c2;
-      nspecial[i][2] = c1+c2+c3;
-    } else maxspecial = MAX(maxspecial,c1+c2+c3);
+      nspecial[i][1] = c1 + c2;
+      nspecial[i][2] = c1 + c2 + c3;
+    } else
+      maxspecial = MAX(maxspecial, c1 + c2 + c3);
   }
 }
 
@@ -1321,21 +1450,20 @@ void Molecule::special_read(char *line)
       ValueTokenizer values(utils::trim_comment(line));
       int nwords = values.count();
 
-      if (nwords != nspecial[i][2]+1)
-        error->all(FLERR,"Molecule file special list does not match special count");
+      if (nwords != nspecial[i][2] + 1)
+        error->all(FLERR, "Molecule file special list does not match special count");
 
-      values.next_int(); // ignore
+      values.next_int();    // ignore
 
       for (int m = 1; m < nwords; m++) {
-        special[i][m-1] = values.next_tagint();
-        if (special[i][m-1] <= 0 || special[i][m-1] > natoms ||
-            special[i][m-1] == i+1)
-          error->all(FLERR,"Invalid atom index in Special Bonds section of molecule file");
+        special[i][m - 1] = values.next_tagint();
+        if (special[i][m - 1] <= 0 || special[i][m - 1] > natoms || special[i][m - 1] == i + 1)
+          error->all(FLERR, "Invalid atom index in Special Bonds section of molecule file");
       }
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Special Bonds section of "
-               "molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Special Bonds section of molecule file: {}\n{}", e.what(),
+               line);
   }
 }
 
@@ -1346,13 +1474,13 @@ void Molecule::special_read(char *line)
 void Molecule::special_generate()
 {
   int newton_bond = force->newton_bond;
-  tagint atom1,atom2;
+  tagint atom1, atom2;
 
   // temporary array for special atoms
 
   tagint **tmpspecial;
-  memory->create(tmpspecial,natoms,atom->maxspecial,"molecule:tmpspecial");
-  memset(&tmpspecial[0][0],0,sizeof(tagint)*natoms*atom->maxspecial);
+  memory->create(tmpspecial, natoms, atom->maxspecial, "molecule:tmpspecial");
+  memset(&tmpspecial[0][0], 0, sizeof(tagint) * natoms * atom->maxspecial);
 
   for (int i = 0; i < natoms; i++) count[i] = 0;
 
@@ -1362,11 +1490,11 @@ void Molecule::special_generate()
     for (int i = 0; i < natoms; i++) {
       for (int j = 0; j < num_bond[i]; j++) {
         atom1 = i;
-        atom2 = bond_atom[i][j]-1;
+        atom2 = bond_atom[i][j] - 1;
         nspecial[i][0]++;
         nspecial[atom2][0]++;
         if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial)
-          error->all(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR, "Molecule auto special bond generation overflow");
         tmpspecial[i][count[i]++] = atom2 + 1;
         tmpspecial[atom2][count[atom2]++] = i + 1;
       }
@@ -1378,7 +1506,7 @@ void Molecule::special_generate()
         atom1 = i;
         atom2 = bond_atom[i][j];
         if (count[atom1] >= atom->maxspecial)
-          error->all(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR, "Molecule auto special bond generation overflow");
         tmpspecial[i][count[atom1]++] = atom2;
       }
     }
@@ -1391,18 +1519,18 @@ void Molecule::special_generate()
   int dedup;
   for (int i = 0; i < natoms; i++) {
     for (int m = 0; m < nspecial[i][0]; m++) {
-      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m] - 1][0]; j++) {
         dedup = 0;
-        for (int k =0; k < count[i]; k++) {
-          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
-              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
+        for (int k = 0; k < count[i]; k++) {
+          if (tmpspecial[tmpspecial[i][m] - 1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m] - 1][j] == i + 1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->all(FLERR,"Molecule auto special bond generation overflow");
-          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
+            error->all(FLERR, "Molecule auto special bond generation overflow");
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j];
           nspecial[i][1]++;
         }
       }
@@ -1415,18 +1543,18 @@ void Molecule::special_generate()
 
   for (int i = 0; i < natoms; i++) {
     for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) {
-      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m] - 1][0]; j++) {
         dedup = 0;
-        for (int k =0; k < count[i]; k++) {
-          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
-              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
+        for (int k = 0; k < count[i]; k++) {
+          if (tmpspecial[tmpspecial[i][m] - 1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m] - 1][j] == i + 1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->all(FLERR,"Molecule auto special bond generation overflow");
-          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
+            error->all(FLERR, "Molecule auto special bond generation overflow");
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j];
           nspecial[i][2]++;
         }
       }
@@ -1434,13 +1562,11 @@ void Molecule::special_generate()
   }
 
   maxspecial = 0;
-  for (int i = 0; i < natoms; i++)
-    maxspecial = MAX(maxspecial,nspecial[i][2]);
+  for (int i = 0; i < natoms; i++) maxspecial = MAX(maxspecial, nspecial[i][2]);
 
-  memory->create(special,natoms,maxspecial,"molecule:special");
+  memory->create(special, natoms, maxspecial, "molecule:special");
   for (int i = 0; i < natoms; i++)
-    for (int j = 0; j < nspecial[i][2]; j++)
-      special[i][j] = tmpspecial[i][j];
+    for (int j = 0; j < nspecial[i][2]; j++) special[i][j] = tmpspecial[i][j];
 
   memory->destroy(tmpspecial);
 }
@@ -1457,19 +1583,18 @@ void Molecule::shakeflag_read(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
 
-      if (values.count() != 2)
-        error->all(FLERR,"Invalid Shake Flags section in molecule file");
+      if (values.count() != 2) error->all(FLERR, "Invalid Shake Flags section in molecule file");
 
       values.next_int();
       shake_flag[i] = values.next_int();
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid Shake Flags section in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid Shake Flags section in molecule file: {}", e.what());
   }
 
   for (int i = 0; i < natoms; i++)
     if (shake_flag[i] < 0 || shake_flag[i] > 4)
-      error->all(FLERR,"Invalid shake flag in molecule file");
+      error->all(FLERR, "Invalid shake flag in molecule file");
 }
 
 /* ----------------------------------------------------------------------
@@ -1478,7 +1603,7 @@ void Molecule::shakeflag_read(char *line)
 
 void Molecule::shakeatom_read(char *line)
 {
-  int nmatch=0, nwant=0;
+  int nmatch = 0, nwant = 0;
   try {
     for (int i = 0; i < natoms; i++) {
       readline(line);
@@ -1525,15 +1650,14 @@ void Molecule::shakeatom_read(char *line)
           break;
 
         default:
-          error->all(FLERR,"Invalid shake atom in molecule file");
+          error->all(FLERR, "Invalid shake atom in molecule file");
       }
 
-      if (nmatch != nwant)
-        error->all(FLERR,"Invalid shake atom in molecule file");
+      if (nmatch != nwant) error->all(FLERR, "Invalid shake atom in molecule file");
     }
 
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid shake atom in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid shake atom in molecule file: {}", e.what());
   }
 
   for (int i = 0; i < natoms; i++) {
@@ -1541,7 +1665,7 @@ void Molecule::shakeatom_read(char *line)
     if (m == 1) m = 3;
     for (int j = 0; j < m; j++)
       if (shake_atom[i][j] <= 0 || shake_atom[i][j] > natoms)
-        error->all(FLERR,"Invalid shake atom in molecule file");
+        error->all(FLERR, "Invalid shake atom in molecule file");
   }
 }
 
@@ -1551,69 +1675,97 @@ void Molecule::shakeatom_read(char *line)
 
 void Molecule::shaketype_read(char *line)
 {
-  try {
-    int nmatch=0, nwant=0;
-    for (int i = 0; i < natoms; i++) {
-      readline(line);
-
-      ValueTokenizer values(utils::trim_comment(line));
-      nmatch = values.count();
-
-      switch (shake_flag[i]) {
-        case 1:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
-          nwant = 4;
-          break;
-
-        case 2:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          nwant = 2;
-          break;
-
-        case 3:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          nwant = 3;
-          break;
-
-        case 4:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
-          nwant = 4;
-          break;
-
-        case 0:
-          values.next_int();
-          nwant = 1;
-          break;
-
-        default:
-          error->all(FLERR,"Invalid shake type data in molecule file");
+  int nmatch = 0, nwant = 0;
+  for (int i = 0; i < natoms; i++) {
+    readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    nmatch = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nmatch = ii;
+        break;
       }
-
-      if (nmatch != nwant)
-        error->all(FLERR,"Invalid shake type data in molecule file");
     }
-  } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid shake type data in molecule file: {}",e.what());
+    char *subst;
+    switch (shake_flag[i]) {
+      case 1:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[2], Atom::BOND, lmp);
+        if (subst) values[2] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[3], Atom::ANGLE, lmp);
+        if (subst) values[3] = subst;
+        shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : aoffset);
+        delete[] subst;
+
+        nwant = 4;
+        break;
+
+      case 2:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 2;
+        break;
+
+      case 3:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 3;
+        break;
+
+      case 4:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 4;
+        break;
+
+      case 0:
+        nwant = 1;
+        break;
+
+      default:
+        error->all(FLERR, "Invalid shake type values in molecule file");
+    }
+    if (nmatch != nwant) error->all(FLERR, "Invalid shake type data in molecule file");
   }
 
   for (int i = 0; i < natoms; i++) {
     int m = shake_flag[i];
     if (m == 1) m = 3;
-    for (int j = 0; j < m-1; j++)
-      if (shake_type[i][j] <= 0)
-        error->all(FLERR,"Invalid shake bond type in molecule file");
+    for (int j = 0; j < m - 1; j++)
+      if (shake_type[i][j] <= 0) error->all(FLERR, "Invalid shake bond type in molecule file");
     if (shake_flag[i] == 1)
-      if (shake_type[i][2] <= 0)
-        error->all(FLERR,"Invalid shake angle type in molecule file");
+      if (shake_type[i][2] <= 0) error->all(FLERR, "Invalid shake angle type in molecule file");
   }
 }
 
@@ -1636,25 +1788,21 @@ void Molecule::body(int flag, int pflag, char *line)
       ValueTokenizer values(utils::trim_comment(line));
       int ncount = values.count();
 
-      if (ncount == 0)
-        error->all(FLERR,"Too few values in body section of molecule file");
-      if (nword+ncount > nparam)
-        error->all(FLERR,"Too many values in body section of molecule file");
+      if (ncount == 0) error->all(FLERR, "Too few values in body section of molecule file");
+      if (nword + ncount > nparam)
+        error->all(FLERR, "Too many values in body section of molecule file");
 
       if (flag) {
         if (pflag == 0) {
-          while (values.has_next()) {
-            ibodyparams[nword++] = values.next_int();
-          }
+          while (values.has_next()) { ibodyparams[nword++] = values.next_int(); }
         } else {
-          while (values.has_next()) {
-            dbodyparams[nword++] = values.next_double();
-          }
+          while (values.has_next()) { dbodyparams[nword++] = values.next_double(); }
         }
-      } else nword += ncount;
+      } else
+        nword += ncount;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid body params in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid body params in molecule file: {}", e.what());
   }
 }
 
@@ -1684,7 +1832,7 @@ void Molecule::check_attributes()
   if (rmassflag && !atom->rmass_flag) mismatch = 1;
 
   if (mismatch && me == 0)
-    error->warning(FLERR,"Molecule attributes do not match system attributes");
+    error->warning(FLERR, "Molecule attributes do not match system attributes");
 
   // for all atom styles, check nbondtype,etc
 
@@ -1694,7 +1842,7 @@ void Molecule::check_attributes()
   if (atom->ndihedraltypes < ndihedraltypes) mismatch = 1;
   if (atom->nimpropertypes < nimpropertypes) mismatch = 1;
 
-  if (mismatch) error->all(FLERR,"Molecule topology type exceeds system topology type");
+  if (mismatch) error->all(FLERR, "Molecule topology type exceeds system topology type");
 
   // for molecular atom styles, check bond_per_atom,etc + maxspecial
   // do not check for atom style template, since nothing stored per atom
@@ -1706,13 +1854,13 @@ void Molecule::check_attributes()
     if (atom->avec->impropers_allow && atom->improper_per_atom < improper_per_atom) mismatch = 1;
     if (atom->maxspecial < maxspecial) mismatch = 1;
 
-    if (mismatch) error->all(FLERR,"Molecule topology/atom exceeds system topology/atom");
+    if (mismatch) error->all(FLERR, "Molecule topology/atom exceeds system topology/atom");
   }
 
   // warn if molecule topology defined but no special settings
 
   if (bondflag && !specialflag)
-    if (me == 0) error->warning(FLERR,"Molecule has bond topology but no special bond settings");
+    if (me == 0) error->warning(FLERR, "Molecule has bond topology but no special bond settings");
 }
 
 /* ----------------------------------------------------------------------
@@ -1785,75 +1933,73 @@ void Molecule::initialize()
 
 void Molecule::allocate()
 {
-  if (xflag) memory->create(x,natoms,3,"molecule:x");
-  if (typeflag) memory->create(type,natoms,"molecule:type");
-  if (moleculeflag) memory->create(molecule,natoms,"molecule:molecule");
+  if (xflag) memory->create(x, natoms, 3, "molecule:x");
+  if (typeflag) memory->create(type, natoms, "molecule:type");
+  if (moleculeflag) memory->create(molecule, natoms, "molecule:molecule");
   if (fragmentflag) {
-     fragmentnames.resize(nfragments);
-     memory->create(fragmentmask,nfragments,natoms,"molecule:fragmentmask");
-     for (int i = 0; i < nfragments; i++)
-       for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
+    fragmentnames.resize(nfragments);
+    memory->create(fragmentmask, nfragments, natoms, "molecule:fragmentmask");
+    for (int i = 0; i < nfragments; i++)
+      for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
   }
-  if (qflag) memory->create(q,natoms,"molecule:q");
-  if (radiusflag) memory->create(radius,natoms,"molecule:radius");
-  if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");
+  if (qflag) memory->create(q, natoms, "molecule:q");
+  if (radiusflag) memory->create(radius, natoms, "molecule:radius");
+  if (rmassflag) memory->create(rmass, natoms, "molecule:rmass");
 
   // always allocate num_bond,num_angle,etc and nspecial
   // even if not in molecule file, initialize to 0
   // this is so methods that use these arrays don't have to check they exist
 
-  memory->create(num_bond,natoms,"molecule:num_bond");
+  memory->create(num_bond, natoms, "molecule:num_bond");
   for (int i = 0; i < natoms; i++) num_bond[i] = 0;
-  memory->create(num_angle,natoms,"molecule:num_angle");
+  memory->create(num_angle, natoms, "molecule:num_angle");
   for (int i = 0; i < natoms; i++) num_angle[i] = 0;
-  memory->create(num_dihedral,natoms,"molecule:num_dihedral");
+  memory->create(num_dihedral, natoms, "molecule:num_dihedral");
   for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;
-  memory->create(num_improper,natoms,"molecule:num_improper");
+  memory->create(num_improper, natoms, "molecule:num_improper");
   for (int i = 0; i < natoms; i++) num_improper[i] = 0;
-  memory->create(nspecial,natoms,3,"molecule:nspecial");
-  for (int i = 0; i < natoms; i++)
-    nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
+  memory->create(nspecial, natoms, 3, "molecule:nspecial");
+  for (int i = 0; i < natoms; i++) nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
 
-  if (specialflag)
-    memory->create(special,natoms,maxspecial,"molecule:special");
+  if (specialflag) memory->create(special, natoms, maxspecial, "molecule:special");
 
   if (bondflag) {
-    memory->create(bond_type,natoms,bond_per_atom,"molecule:bond_type");
-    memory->create(bond_atom,natoms,bond_per_atom,"molecule:bond_atom");
+    memory->create(bond_type, natoms, bond_per_atom, "molecule:bond_type");
+    memory->create(bond_atom, natoms, bond_per_atom, "molecule:bond_atom");
   }
 
   if (angleflag) {
-    memory->create(angle_type,natoms,angle_per_atom,"molecule:angle_type");
-    memory->create(angle_atom1,natoms,angle_per_atom,"molecule:angle_atom1");
-    memory->create(angle_atom2,natoms,angle_per_atom,"molecule:angle_atom2");
-    memory->create(angle_atom3,natoms,angle_per_atom,"molecule:angle_atom3");
+    memory->create(angle_type, natoms, angle_per_atom, "molecule:angle_type");
+    memory->create(angle_atom1, natoms, angle_per_atom, "molecule:angle_atom1");
+    memory->create(angle_atom2, natoms, angle_per_atom, "molecule:angle_atom2");
+    memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3");
   }
 
   if (dihedralflag) {
-    memory->create(dihedral_type,natoms,dihedral_per_atom,"molecule:dihedral_type");
-    memory->create(dihedral_atom1,natoms,dihedral_per_atom,"molecule:dihedral_atom1");
-    memory->create(dihedral_atom2,natoms,dihedral_per_atom,"molecule:dihedral_atom2");
-    memory->create(dihedral_atom3,natoms,dihedral_per_atom,"molecule:dihedral_atom3");
-    memory->create(dihedral_atom4,natoms,dihedral_per_atom,"molecule:dihedral_atom4");
+    memory->create(dihedral_type, natoms, dihedral_per_atom, "molecule:dihedral_type");
+    memory->create(dihedral_atom1, natoms, dihedral_per_atom, "molecule:dihedral_atom1");
+    memory->create(dihedral_atom2, natoms, dihedral_per_atom, "molecule:dihedral_atom2");
+    memory->create(dihedral_atom3, natoms, dihedral_per_atom, "molecule:dihedral_atom3");
+    memory->create(dihedral_atom4, natoms, dihedral_per_atom, "molecule:dihedral_atom4");
   }
 
   if (improperflag) {
-    memory->create(improper_type,natoms,improper_per_atom,"molecule:improper_type");
-    memory->create(improper_atom1,natoms,improper_per_atom,"molecule:improper_atom1");
-    memory->create(improper_atom2,natoms,improper_per_atom,"molecule:improper_atom2");
-    memory->create(improper_atom3,natoms,improper_per_atom,"molecule:improper_atom3");
-    memory->create(improper_atom4,natoms,improper_per_atom,"molecule:improper_atom4");
+    memory->create(improper_type, natoms, improper_per_atom, "molecule:improper_type");
+    memory->create(improper_atom1, natoms, improper_per_atom, "molecule:improper_atom1");
+    memory->create(improper_atom2, natoms, improper_per_atom, "molecule:improper_atom2");
+    memory->create(improper_atom3, natoms, improper_per_atom, "molecule:improper_atom3");
+    memory->create(improper_atom4, natoms, improper_per_atom, "molecule:improper_atom4");
   }
 
   if (shakeflag) {
-    memory->create(shake_flag,natoms,"molecule:shake_flag");
-    memory->create(shake_atom,natoms,4,"molecule:shake_flag");
-    memory->create(shake_type,natoms,3,"molecule:shake_flag");
+    memory->create(shake_flag, natoms, "molecule:shake_flag");
+    memory->create(shake_atom, natoms, 4, "molecule:shake_flag");
+    memory->create(shake_type, natoms, 3, "molecule:shake_flag");
   }
 
   if (bodyflag) {
-    if (nibody) memory->create(ibodyparams,nibody,"molecule:ibodyparams");
-    if (ndbody) memory->create(dbodyparams,ndbody,"molecule:dbodyparams");
+    if (nibody) memory->create(ibodyparams, nibody, "molecule:ibodyparams");
+    if (ndbody) memory->create(dbodyparams, ndbody, "molecule:dbodyparams");
   }
 }
 
@@ -1873,9 +2019,7 @@ void Molecule::deallocate()
   memory->destroy(molecule);
   memory->destroy(fragmentmask);
 
-  if (fragmentflag) {
-    fragmentnames.clear();
-  }
+  if (fragmentflag) { fragmentnames.clear(); }
 
   memory->destroy(num_bond);
   memory->destroy(bond_type);
@@ -1924,12 +2068,14 @@ void Molecule::readline(char *line)
 {
   int n;
   if (me == 0) {
-    if (fgets(line,MAXLINE,fp) == nullptr) n = 0;
-    else n = strlen(line) + 1;
+    if (fgets(line, MAXLINE, fp) == nullptr)
+      n = 0;
+    else
+      n = strlen(line) + 1;
   }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  if (n == 0) error->all(FLERR,"Unexpected end of molecule file");
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
+  MPI_Bcast(&n, 1, MPI_INT, 0, world);
+  if (n == 0) error->all(FLERR, "Unexpected end of molecule file");
+  MPI_Bcast(line, n, MPI_CHAR, 0, world);
 }
 
 /* ----------------------------------------------------------------------
@@ -1948,23 +2094,21 @@ std::string Molecule::parse_keyword(int flag, char *line)
 
     int eof = 0;
     if (me == 0) {
-      if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
-      while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) {
-        if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line, MAXLINE, fp) == nullptr) eof = 1;
+      while (eof == 0 && strspn(line, " \t\n\r") == strlen(line)) {
+        if (fgets(line, MAXLINE, fp) == nullptr) eof = 1;
       }
-      if (fgets(line2,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line2, MAXLINE, fp) == nullptr) eof = 1;
     }
 
     // if eof, set keyword empty and return
 
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) {
-      return {""};
-    }
+    MPI_Bcast(&eof, 1, MPI_INT, 0, world);
+    if (eof) { return {""}; }
 
     // bcast keyword line to all procs
 
-    MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
+    MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world);
   }
 
   // return non-whitespace and non-comment portion of line
@@ -1980,9 +2124,11 @@ void Molecule::skip_lines(int n, char *line, const std::string &section)
 {
   for (int i = 0; i < n; i++) {
     readline(line);
-    if (utils::strmatch(utils::trim(utils::trim_comment(line)),"^[A-Za-z ]+$"))
-      error->one(FLERR,"Unexpected line in molecule file while "
-                 "skipping {} section:\n{}",section,line);
+    if (utils::strmatch(utils::trim(utils::trim_comment(line)), "^[A-Za-z ]+$"))
+      error->one(FLERR,
+                 "Unexpected line in molecule file while "
+                 "skipping {} section:\n{}",
+                 section, line);
   }
 }
 
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index d7ac1b1e81..9e00ff014c 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -467,12 +467,12 @@ void Neighbor::init()
 
   int respa = 0;
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
-    if ((dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) respa = 1;
-    if ((dynamic_cast<Respa *>( update->integrate))->level_middle >= 0) respa = 2;
+    if ((dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) respa = 1;
+    if ((dynamic_cast<Respa *>(update->integrate))->level_middle >= 0) respa = 2;
   }
 
   if (respa) {
-    double *cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+    double *cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     cut_inner_sq = (cut_respa[1] + skin) * (cut_respa[1] + skin);
     cut_middle_sq = (cut_respa[3] + skin) * (cut_respa[3] + skin);
     cut_middle_inside_sq = (cut_respa[0] - skin) * (cut_respa[0] - skin);
diff --git a/src/neighbor.h b/src/neighbor.h
index 7d1711c149..2725c67364 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -94,7 +94,7 @@ class Neighbor : protected Pointers {
   NeighList **lists;
   NeighRequest **requests;        // from Pair,Fix,Compute,Command classes
   NeighRequest **old_requests;    // copy of requests to compare to
-  int* j_sorted;                  // index of requests sorted by cutoff distance
+  int *j_sorted;                  // index of requests sorted by cutoff distance
 
   // data from topology neighbor lists
 
diff --git a/src/npair_halffull_newtoff_trim.cpp b/src/npair_halffull_newtoff_trim.cpp
index 28b285ddf3..af1f1d7304 100644
--- a/src/npair_halffull_newtoff_trim.cpp
+++ b/src/npair_halffull_newtoff_trim.cpp
@@ -37,8 +37,8 @@ void NPairHalffullNewtoffTrim::build(NeighList *list)
 {
   int i, j, ii, jj, n, jnum, joriginal;
   int *neighptr, *jlist;
-  double xtmp,ytmp,ztmp;
-  double delx,dely,delz,rsq;
+  double xtmp, ytmp, ztmp;
+  double delx, dely, delz, rsq;
 
   double **x = atom->x;
 
diff --git a/src/npair_trim.cpp b/src/npair_trim.cpp
index 01abeed636..82078ff1be 100644
--- a/src/npair_trim.cpp
+++ b/src/npair_trim.cpp
@@ -12,10 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_trim.h"
-#include "neigh_list.h"
 #include "atom.h"
 #include "error.h"
 #include "my_page.h"
+#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
@@ -33,10 +33,10 @@ void NPairTrim::build(NeighList *list)
 
   double cutsq_custom = cutoff_custom * cutoff_custom;
 
-  int ii,jj,n,jnum,joriginal;
-  int *neighptr,*jlist;
-  double xtmp,ytmp,ztmp;
-  double delx,dely,delz,rsq;
+  int ii, jj, n, jnum, joriginal;
+  int *neighptr, *jlist;
+  double xtmp, ytmp, ztmp;
+  double delx, dely, delz, rsq;
 
   double **x = atom->x;
 
@@ -86,7 +86,6 @@ void NPairTrim::build(NeighList *list)
     firstneigh[i] = neighptr;
     numneigh[i] = n;
     ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
   }
 }
diff --git a/src/output.cpp b/src/output.cpp
index 4035de3529..9442311724 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -237,12 +237,10 @@ void Output::setup(int memflag)
         last_dump[idump] = ntimestep;
       }
 
-      // calculate timestep and/or time for next dump
-      // set next_dump and next_time_dump, 0 arg for setup()
-      // only do this if dump written or dump has not been written yet
+      // calculate timestep or time for next dump
+      // set next_dump and next_time_dump
 
-      if (writeflag || last_dump[idump] < 0)
-        calculate_next_dump(SETUP,idump,ntimestep);
+      calculate_next_dump(SETUP,idump,ntimestep);
 
       // if dump not written now, use addstep_compute_all()
       // since don't know what computes the dump will invoke
@@ -261,322 +259,324 @@ void Output::setup(int memflag)
 
   } else next_dump_any = update->laststep + 1;
 
-   // do not write restart files at start of run
-   // set next_restart values to multiple of every or variable value
-   // wrap variable eval with clear/add
-   // if no restarts, set next_restart to last+1 so will not influence next
+  // do not write restart files at start of run
+  // set next_restart values to multiple of every or variable value
+  // wrap variable eval with clear/add
+  // if no restarts, set next_restart to last+1 so will not influence next
 
-   if (restart_flag && update->restrict_output == 0) {
-     if (restart_flag_single) {
-       if (restart_every_single)
-         next_restart_single =
-           (ntimestep/restart_every_single)*restart_every_single +
-           restart_every_single;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-       }
-     } else next_restart_single = update->laststep + 1;
-     if (restart_flag_double) {
-       if (restart_every_double)
-         next_restart_double =
-           (ntimestep/restart_every_double)*restart_every_double +
-           restart_every_double;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-       }
-     } else next_restart_double = update->laststep + 1;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   } else next_restart = update->laststep + 1;
+  if (restart_flag && update->restrict_output == 0) {
+    if (restart_flag_single) {
+      if (restart_every_single) {
+        next_restart_single =
+          (ntimestep/restart_every_single)*restart_every_single +
+          restart_every_single;
+      } else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+      }
+    } else next_restart_single = update->laststep + 1;
+    if (restart_flag_double) {
+      if (restart_every_double)
+        next_restart_double =
+          (ntimestep/restart_every_double)*restart_every_double +
+          restart_every_double;
+      else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+      }
+    } else next_restart_double = update->laststep + 1;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  } else next_restart = update->laststep + 1;
 
-   // print memory usage unless being called between multiple runs
+  // print memory usage unless being called between multiple runs
 
-   if (memflag) memory_usage();
+  if (memflag) memory_usage();
 
    // set next_thermo to multiple of every or variable eval if var defined
    // insure thermo output on last step of run
    // thermo may invoke computes so wrap with clear/add
 
-   modify->clearstep_compute();
+  modify->clearstep_compute();
 
-   thermo->header();
-   thermo->compute(0);
-   last_thermo = ntimestep;
+  thermo->header();
+  thermo->compute(0);
+  last_thermo = ntimestep;
 
-   if (var_thermo) {
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo <= ntimestep)
-       error->all(FLERR,"Thermo every variable returned a bad timestep");
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo <= ntimestep)
+      error->all(FLERR,"Thermo every variable returned a bad timestep");
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   modify->addstep_compute(next_thermo);
+  modify->addstep_compute(next_thermo);
 
-   // next = next timestep any output will be done
+  // next = next timestep any output will be done
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- /* ----------------------------------------------------------------------
-    perform all output for this timestep
-    only perform output if next matches current step and last output doesn't
-    do dump/restart before thermo so thermo CPU time will include them
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   perform all output for this timestep
+   only perform output if next matches current step and last output doesn't
+   do dump/restart before thermo so thermo CPU time will include them
+------------------------------------------------------------------------- */
 
- void Output::write(bigint ntimestep)
- {
-   // perform dump if its next_dump = current ntimestep
-   //   but not if it was already written on this step
-   // set next_dump and also next_time_dump for mode_dump = 1
-   // set next_dump_any to smallest next_dump
-   // wrap step dumps that invoke computes or do variable eval with clear/add
-   // NOTE:
-   //   not wrapping time dumps means that Integrate::ev_set()
-   //     needs to trigger all per-atom eng/virial computes
-   //     on a timestep where any time dump will be output
-   //   could wrap time dumps as well, if timestep size did not vary
-   //   if wrap when timestep size varies frequently,
-   //     then can do many unneeded addstep() --> inefficient
-   //   hard to know if timestep varies, since run every could change it
-   //   can't remove an uneeded addstep from a compute, b/c don't know
-   //     what other command may have added it
+void Output::write(bigint ntimestep)
+{
+  // perform dump if its next_dump = current ntimestep
+  //   but not if it was already written on this step
+  // set next_dump and also next_time_dump for mode_dump = 1
+  // set next_dump_any to smallest next_dump
+  // wrap step dumps that invoke computes or do variable eval with clear/add
+  // NOTE:
+  //   not wrapping time dumps means that Integrate::ev_set()
+  //     needs to trigger all per-atom eng/virial computes
+  //     on a timestep where any time dump will be output
+  //   could wrap time dumps as well, if timestep size did not vary
+  //   if wrap when timestep size varies frequently,
+  //     then can do many unneeded addstep() --> inefficient
+  //   hard to know if timestep varies, since run every could change it
+  //   can't remove an uneeded addstep from a compute, b/c don't know
+  //     what other command may have added it
 
-   if (next_dump_any == ntimestep) {
-     next_dump_any = next_time_dump_any = MAXBIGINT;
+  if (next_dump_any == ntimestep) {
+    next_dump_any = next_time_dump_any = MAXBIGINT;
 
-     for (int idump = 0; idump < ndump; idump++) {
+    for (int idump = 0; idump < ndump; idump++) {
 
-       if (next_dump[idump] == ntimestep) {
-         if (last_dump[idump] == ntimestep) continue;
+      if (next_dump[idump] == ntimestep) {
+        if (last_dump[idump] == ntimestep) continue;
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->clearstep_compute();
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->clearstep_compute();
 
-         // perform dump
-         // reset next_dump and next_time_dump, 1 arg for write()
+        // perform dump
+        // set next_dump and next_time_dump
 
-         dump[idump]->write();
-         last_dump[idump] = ntimestep;
-         calculate_next_dump(WRITE,idump,ntimestep);
+        dump[idump]->write();
+        last_dump[idump] = ntimestep;
+        calculate_next_dump(WRITE,idump,ntimestep);
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->addstep_compute(next_dump[idump]);
-       }
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->addstep_compute(next_dump[idump]);
+      }
 
-       if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
-         next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
-       next_dump_any = MIN(next_dump_any,next_dump[idump]);
-     }
-   }
+      if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
+        next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
+      next_dump_any = MIN(next_dump_any,next_dump[idump]);
+    }
+  }
 
-   // next_restart does not force output on last step of run
-   // for toggle = 0, replace "*" with current timestep in restart filename
-   // next restart variable may invoke computes so wrap with clear/add
+  // next_restart does not force output on last step of run
+  // for toggle = 0, replace "*" with current timestep in restart filename
+  // next restart variable may invoke computes so wrap with clear/add
 
-   if (next_restart == ntimestep) {
-     if (next_restart_single == ntimestep) {
+  if (next_restart == ntimestep) {
+    if (next_restart_single == ntimestep) {
+      std::string file = restart1;
+      std::size_t found = file.find('*');
+      if (found != std::string::npos)
+        file.replace(found,1,fmt::format("{}",update->ntimestep));
 
-       std::string file = restart1;
-       std::size_t found = file.find('*');
-       if (found != std::string::npos)
-         file.replace(found,1,fmt::format("{}",update->ntimestep));
+      if (last_restart != ntimestep) restart->write(file);
 
-       if (last_restart != ntimestep) restart->write(file);
+      if (restart_every_single) next_restart_single += restart_every_single;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+        modify->addstep_compute(next_restart_single);
+      }
+    }
 
-       if (restart_every_single) next_restart_single += restart_every_single;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-         modify->addstep_compute(next_restart_single);
-       }
-     }
-     if (next_restart_double == ntimestep) {
-       if (last_restart != ntimestep) {
-         if (restart_toggle == 0) {
-           restart->write(restart2a);
-           restart_toggle = 1;
-         } else {
-           restart->write(restart2b);
-           restart_toggle = 0;
-         }
-       }
-       if (restart_every_double) next_restart_double += restart_every_double;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-         modify->addstep_compute(next_restart_double);
-       }
-     }
-     last_restart = ntimestep;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   }
+    if (next_restart_double == ntimestep) {
+      if (last_restart != ntimestep) {
+        if (restart_toggle == 0) {
+          restart->write(restart2a);
+          restart_toggle = 1;
+        } else {
+          restart->write(restart2b);
+          restart_toggle = 0;
+        }
+      }
 
-   // insure next_thermo forces output on last step of run
-   // thermo may invoke computes so wrap with clear/add
+      if (restart_every_double) next_restart_double += restart_every_double;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+        modify->addstep_compute(next_restart_double);
+      }
+    }
+    last_restart = ntimestep;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  }
 
-   if (next_thermo == ntimestep) {
-     modify->clearstep_compute();
-     if (last_thermo != ntimestep) thermo->compute(1);
-     last_thermo = ntimestep;
-     if (var_thermo) {
-       next_thermo = static_cast<bigint>
-         (input->variable->compute_equal(ivar_thermo));
-       if (next_thermo <= ntimestep)
-         error->all(FLERR,"Thermo every variable returned a bad timestep");
-     } else if (thermo_every) next_thermo += thermo_every;
-     else next_thermo = update->laststep;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   }
+  // insure next_thermo forces output on last step of run
+  // thermo may invoke computes so wrap with clear/add
 
-   // next = next timestep any output will be done
+  if (next_thermo == ntimestep) {
+    modify->clearstep_compute();
+    if (last_thermo != ntimestep) thermo->compute(1);
+    last_thermo = ntimestep;
+    if (var_thermo) {
+      next_thermo = static_cast<bigint>
+        (input->variable->compute_equal(ivar_thermo));
+      if (next_thermo <= ntimestep)
+        error->all(FLERR,"Thermo every variable returned a bad timestep");
+    } else if (thermo_every) next_thermo += thermo_every;
+    else next_thermo = update->laststep;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  }
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  // next = next timestep any output will be done
 
- /* ----------------------------------------------------------------------
-    force a snapshot to be written for all dumps
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- void Output::write_dump(bigint ntimestep)
- {
-   for (int idump = 0; idump < ndump; idump++) {
-     dump[idump]->write();
-     last_dump[idump] = ntimestep;
-   }
- }
+/* ----------------------------------------------------------------------
+   force a snapshot to be written for all dumps
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- /* ----------------------------------------------------------------------
-    calculate when next dump occurs for Dump instance idump
-    operates in one of two modes, based on mode_dump flag
-    for timestep mode, set next_dump
-    for simulation time mode, set next_time_dump and next_dump
-    which flag depends on caller
-      SETUP = from setup() at start of run
-      WRITE = from write() during run each time a dump file is written
-      RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
- ------------------------------------------------------------------------- */
+void Output::write_dump(bigint ntimestep)
+{
+  for (int idump = 0; idump < ndump; idump++) {
+    dump[idump]->write();
+    last_dump[idump] = ntimestep;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate when next dump occurs for Dump instance idump
+   operates in one of two modes, based on mode_dump flag
+   for timestep mode, set next_dump
+   for simulation time mode, set next_time_dump and next_dump
+   which flag depends on caller
+   SETUP = from setup() at start of run
+   WRITE = from write() during run each time a dump file is written
+   RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
+------------------------------------------------------------------------- */
 
 void Output::calculate_next_dump(int which, int idump, bigint ntimestep)
- {
-   // dump mode is by timestep
-   // just set next_dump
+{
+  // dump mode is by timestep
+  // just set next_dump
 
-   if (mode_dump[idump] == 0) {
+  if (mode_dump[idump] == 0) {
 
-     if (every_dump[idump]) {
+    if (every_dump[idump]) {
 
-       // which = SETUP: nextdump = next multiple of every_dump
-       // which = WRITE: increment nextdump by every_dump
+      // which = SETUP: next_dump = next multiple of every_dump
+      // which = WRITE: increment next_dump by every_dump
+      //                current step is already multiple of every_dump
 
-       if (which == SETUP)
-         next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
-       else if (which == WRITE)
-         next_dump[idump] += every_dump[idump];
+      if (which == SETUP)
+        next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
+      else if (which == WRITE)
+        next_dump[idump] += every_dump[idump];
 
-     } else {
-       next_dump[idump] = static_cast<bigint>
-         (input->variable->compute_equal(ivar_dump[idump]));
-       if (next_dump[idump] <= ntimestep)
-         error->all(FLERR,"Dump every variable returned a bad timestep");
-     }
+    } else {
+      next_dump[idump] = static_cast<bigint>
+        (input->variable->compute_equal(ivar_dump[idump]));
+      if (next_dump[idump] <= ntimestep)
+        error->all(FLERR,"Dump every variable returned a bad timestep");
+    }
 
-   // dump mode is by simulation time
-   // set next_time_dump and next_dump
+    // dump mode is by simulation time
+    // set next_time_dump and next_dump
 
-   } else {
+  } else {
 
-     bigint nextdump;
-     double nexttime;
-     double tcurrent = update->atime +
-       (ntimestep - update->atimestep) * update->dt;
+    bigint nextdump;
+    double nexttime;
+    double tcurrent = update->atime +
+      (ntimestep - update->atimestep) * update->dt;
 
-     if (every_time_dump[idump] > 0.0) {
+    if (every_time_dump[idump] > 0.0) {
 
-       // which = SETUP: nexttime = next multiple of every_time_dump
-       // which = WRITE: increment nexttime by every_time_dump
-       // which = RESET_DT: no change to previous nexttime (only timestep has changed)
+      // which = SETUP: nexttime = next multiple of every_time_dump
+      // which = WRITE: increment nexttime by every_time_dump
+      // which = RESET_DT: no change to previous nexttime (only timestep has changed)
 
-       switch (which) {
-       case SETUP:
-         nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
-           every_time_dump[idump] + every_time_dump[idump];
-         break;
+      switch (which) {
+      case SETUP:
+        nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
+          every_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case WRITE:
-         nexttime = next_time_dump[idump] + every_time_dump[idump];
-         break;
+      case WRITE:
+        nexttime = next_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case RESET_DT:
-         nexttime = next_time_dump[idump];
-         break;
+      case RESET_DT:
+        nexttime = next_time_dump[idump];
+        break;
 
-       default:
-         nexttime = 0;
-         error->all(FLERR,"Unexpected argument to calculate_next_dump");
-       }
+      default:
+        nexttime = 0;
+        error->all(FLERR,"Unexpected argument to calculate_next_dump");
+      }
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
 
-       // if delta is too small to reach next timestep, use multiple of delta
+      // if delta is too small to reach next timestep, use multiple of delta
 
-       if (nextdump == ntimestep) {
-         double tnext = update->atime +
-           (ntimestep+1 - update->atimestep) * update->dt;
-         int multiple = static_cast<int>
-           ((tnext - nexttime) / every_time_dump[idump]);
-         nexttime = nexttime + (multiple+1)*every_time_dump[idump];
-         nextdump = ntimestep +
-           static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       }
+      if (nextdump == ntimestep) {
+        double tnext = update->atime +
+          (ntimestep+1 - update->atimestep) * update->dt;
+        int multiple = static_cast<int>
+          ((tnext - nexttime) / every_time_dump[idump]);
+        nexttime = nexttime + (multiple+1)*every_time_dump[idump];
+        nextdump = ntimestep +
+          static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      }
 
-     } else {
+    } else {
 
-       // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
-       // unless next_time_dump < 0.0, which means variable never yet evaluated
+      // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
+      // unless next_time_dump < 0.0, which means variable never yet evaluated
 
-       if (which < RESET_DT || next_time_dump[idump] < 0.0) {
-         nexttime = input->variable->compute_equal(ivar_dump[idump]);
-       } else
-         nexttime = next_time_dump[idump];
+      if (which < RESET_DT || next_time_dump[idump] < 0.0) {
+        nexttime = input->variable->compute_equal(ivar_dump[idump]);
+      } else
+        nexttime = next_time_dump[idump];
 
-       if (nexttime <= tcurrent)
-         error->all(FLERR,"Dump every/time variable returned a bad time");
+      if (nexttime <= tcurrent)
+        error->all(FLERR,"Dump every/time variable returned a bad time");
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       if (nextdump <= ntimestep)
-         error->all(FLERR,"Dump every/time variable too small for next timestep");
-     }
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      if (nextdump <= ntimestep)
+        error->all(FLERR,"Dump every/time variable too small for next timestep");
+    }
 
-     next_time_dump[idump] = nexttime;
-     next_dump[idump] = nextdump;
-   }
- }
+    next_time_dump[idump] = nexttime;
+    next_dump[idump] = nextdump;
+  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -589,112 +589,112 @@ int Output::check_time_dumps(bigint ntimestep)
   return nowflag;
 }
 
- /* ----------------------------------------------------------------------
-    force restart file(s) to be written
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   force restart file(s) to be written
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- void Output::write_restart(bigint ntimestep)
- {
-   if (restart_flag_single) {
-     std::string file = restart1;
-     std::size_t found = file.find('*');
-     if (found != std::string::npos)
-       file.replace(found,1,fmt::format("{}",update->ntimestep));
-     restart->write(file);
-   }
+void Output::write_restart(bigint ntimestep)
+{
+  if (restart_flag_single) {
+    std::string file = restart1;
+    std::size_t found = file.find('*');
+    if (found != std::string::npos)
+      file.replace(found,1,fmt::format("{}",update->ntimestep));
+    restart->write(file);
+  }
 
-   if (restart_flag_double) {
-     if (restart_toggle == 0) {
-       restart->write(restart2a);
-       restart_toggle = 1;
-     } else {
-       restart->write(restart2b);
-       restart_toggle = 0;
-     }
-   }
+  if (restart_flag_double) {
+    if (restart_toggle == 0) {
+      restart->write(restart2a);
+      restart_toggle = 1;
+    } else {
+      restart->write(restart2b);
+      restart_toggle = 0;
+    }
+  }
 
-   last_restart = ntimestep;
- }
+  last_restart = ntimestep;
+}
 
- /* ----------------------------------------------------------------------
-    timestep is being changed, called by update->reset_timestep()
-    for dumps, require that no dump is "active"
-      meaning that a snapshot has already been output
-    reset next output values for restart and thermo
-    reset to smallest value >= new timestep
-    if next timestep set by variable evaluation,
-      eval for ntimestep-1, so current ntimestep can be returned if needed
-      no guarantee that variable can be evaluated for ntimestep-1
-      e.g. if it depends on computes, but live with that rare case for now
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   timestep is being changed, called by update->reset_timestep()
+   for dumps, require that no dump is "active"
+   meaning that a snapshot has already been output
+   reset next output values for restart and thermo
+   reset to smallest value >= new timestep
+   if next timestep set by variable evaluation,
+   eval for ntimestep-1, so current ntimestep can be returned if needed
+   no guarantee that variable can be evaluated for ntimestep-1
+   e.g. if it depends on computes, but live with that rare case for now
+------------------------------------------------------------------------- */
 
- void Output::reset_timestep(bigint ntimestep)
- {
-   next_dump_any = MAXBIGINT;
-   for (int idump = 0; idump < ndump; idump++)
-     if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
-       error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
+void Output::reset_timestep(bigint ntimestep)
+{
+  next_dump_any = MAXBIGINT;
+  for (int idump = 0; idump < ndump; idump++)
+    if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
+      error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
 
-   if (restart_flag_single) {
-     if (restart_every_single) {
-       next_restart_single =
-         (ntimestep/restart_every_single)*restart_every_single;
-       if (next_restart_single < ntimestep)
-         next_restart_single += restart_every_single;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_single));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_single = nextrestart;
-       modify->addstep_compute(next_restart_single);
-     }
-   } else next_restart_single = update->laststep + 1;
+  if (restart_flag_single) {
+    if (restart_every_single) {
+      next_restart_single =
+        (ntimestep/restart_every_single)*restart_every_single;
+      if (next_restart_single < ntimestep)
+        next_restart_single += restart_every_single;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_single));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_single = nextrestart;
+      modify->addstep_compute(next_restart_single);
+    }
+  } else next_restart_single = update->laststep + 1;
 
-   if (restart_flag_double) {
-     if (restart_every_double) {
-       next_restart_double =
-         (ntimestep/restart_every_double)*restart_every_double;
-       if (next_restart_double < ntimestep)
-         next_restart_double += restart_every_double;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_double));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_double = nextrestart;
-       modify->addstep_compute(next_restart_double);
-     }
-   } else next_restart_double = update->laststep + 1;
+  if (restart_flag_double) {
+    if (restart_every_double) {
+      next_restart_double =
+        (ntimestep/restart_every_double)*restart_every_double;
+      if (next_restart_double < ntimestep)
+        next_restart_double += restart_every_double;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_double));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_double = nextrestart;
+      modify->addstep_compute(next_restart_double);
+    }
+  } else next_restart_double = update->laststep + 1;
 
-   next_restart = MIN(next_restart_single,next_restart_double);
+  next_restart = MIN(next_restart_single,next_restart_double);
 
-   if (var_thermo) {
-     modify->clearstep_compute();
-     update->ntimestep--;
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo < ntimestep)
-       error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
-     update->ntimestep++;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every;
-     if (next_thermo < ntimestep) next_thermo += thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    modify->clearstep_compute();
+    update->ntimestep--;
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo < ntimestep)
+      error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
+    update->ntimestep++;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every;
+    if (next_thermo < ntimestep) next_thermo += thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
 /* ----------------------------------------------------------------------
    timestep size is being changed
@@ -728,7 +728,6 @@ void Output::reset_dt()
   next = MIN(next,next_thermo);
 }
 
-
 /* ----------------------------------------------------------------------
    add a Dump to list of Dumps
 ------------------------------------------------------------------------- */
diff --git a/src/pair.h b/src/pair.h
index 048abb6bb9..2a68aea5fa 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -82,7 +82,7 @@ class Pair : protected Pointers {
   int tail_flag;          // pair_modify flag for LJ tail correction
   double etail, ptail;    // energy/pressure tail corrections
   double etail_ij, ptail_ij;
-  int trim_flag;          // pair_modify flag for trimming neigh list
+  int trim_flag;    // pair_modify flag for trimming neigh list
 
   int evflag;    // energy,virial settings
   int eflag_either, eflag_global, eflag_atom;
@@ -123,7 +123,7 @@ class Pair : protected Pointers {
 
   ExecutionSpace execution_space;
   unsigned int datamask_read, datamask_modify;
-  int kokkosable;    // 1 if Kokkos pair
+  int kokkosable;             // 1 if Kokkos pair
   int reverse_comm_device;    // 1 if reverse comm on Device
 
   Pair(class LAMMPS *);
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 2ea749a3a3..a4a7528d14 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -116,7 +116,7 @@ void PairHybrid::compute(int eflag, int vflag)
   Respa *respa = nullptr;
   respaflag = 0;
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    respa = dynamic_cast<Respa *>( update->integrate);
+    respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->nhybrid_styles > 0) respaflag = 1;
   }
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index a326f0d80c..37b79e5917 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -70,11 +70,11 @@ class PairHybrid : public Pair {
   double radii2cut(double, double) override;
 
  protected:
-  int nstyles;           // # of sub-styles
-  Pair **styles;         // list of Pair style classes
-  double *cutmax_style;  // max cutoff for each style
-  char **keywords;       // style name of each Pair style
-  int *multiple;         // 0 if style used once, else Mth instance
+  int nstyles;             // # of sub-styles
+  Pair **styles;           // list of Pair style classes
+  double *cutmax_style;    // max cutoff for each style
+  char **keywords;         // style name of each Pair style
+  int *multiple;           // 0 if style used once, else Mth instance
 
   int outerflag;    // toggle compute() when invoked by outer()
   int respaflag;    // 1 if different substyles are assigned to
diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index a059deb3fb..5c20bff5e2 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -277,7 +277,7 @@ void PairHybridScaled::settings(int narg, char **arg)
 
   styles = new Pair *[narg];
   cutmax_style = new double[narg];
-  memset(cutmax_style, 0.0, narg*sizeof(double));
+  memset(cutmax_style, 0.0, narg * sizeof(double));
   keywords = new char *[narg];
   multiple = new int[narg];
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 7f6c153ef6..63d291a5dc 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -31,6 +30,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
@@ -48,11 +48,12 @@ using namespace LAMMPS_NS;
 static constexpr int MAXLINE = 256;
 static constexpr double LB_FACTOR = 1.1;
 static constexpr int CHUNK = 1024;
-static constexpr int DELTA = 4;    // must be 2 or larger
-static constexpr int MAXBODY = 32; // max # of lines in one body
+static constexpr int DELTA = 4;       // must be 2 or larger
+static constexpr int MAXBODY = 32;    // max # of lines in one body
 
 // customize for new sections
 
+// clang-format off
 static std::unordered_set<std::string> section_keywords = {
   "Atoms", "Velocities", "Ellipsoids", "Lines", "Triangles", "Bodies",
   "Bonds", "Angles", "Dihedrals", "Impropers",
@@ -60,7 +61,9 @@ static std::unordered_set<std::string> section_keywords = {
   "Dihedral Coeffs", "Improper Coeffs",
   "BondBond Coeffs", "BondAngle Coeffs", "MiddleBondTorsion Coeffs",
   "EndBondTorsion Coeffs", "AngleTorsion Coeffs",
-  "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs"
+  "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs",
+  "Atom Type Labels", "Bond Type Labels", "Angle Type Labels",
+  "Dihedral Type Labels", "Improper Type Labels"
 };
 
 // function to check whether a string is a known data section name
@@ -71,30 +74,26 @@ bool ReadData::is_data_section(const std::string &keyword)
   return section_keywords.count(keyword) > 0;
 }
 
-
-// clang-format off
-enum{NONE,APPEND,VALUE,MERGE};
+enum{NONE, APPEND, VALUE, MERGE};
 
 // pair style suffixes to ignore
 // when matching Pair Coeffs comment to currently-defined pair style
 
-static const char *suffixes[] = {"/cuda","/gpu","/opt","/omp","/kk",
-                                 "/coul/cut","/coul/long","/coul/msm",
-                                 "/coul/dsf","/coul/debye","/coul/charmm",
-                                 nullptr};
+static const char *suffixes[] = {"/cuda", "/gpu", "/opt", "/omp", "/kk", "/coul/cut", "/coul/long",
+                                 "/coul/msm", "/coul/dsf", "/coul/debye", "/coul/charmm", nullptr};
 
+static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Improper" };
+
+// clang-format on
 /* ---------------------------------------------------------------------- */
-
-ReadData::ReadData(LAMMPS *lmp) : Command(lmp)
+ReadData::ReadData(LAMMPS *_lmp) : Command(_lmp), fp(nullptr), coeffarg(nullptr), lmap(nullptr)
 {
-  MPI_Comm_rank(world,&me);
+  MPI_Comm_rank(world, &me);
   line = new char[MAXLINE];
   keyword = new char[MAXLINE];
   style = new char[MAXLINE];
-  buffer = new char[CHUNK*MAXLINE];
+  buffer = new char[CHUNK * MAXLINE];
   ncoeffarg = maxcoeffarg = 0;
-  coeffarg = nullptr;
-  fp = nullptr;
 
   // customize for new sections
   // pointers to atom styles that store bonus info
@@ -126,13 +125,17 @@ ReadData::~ReadData()
   memory->sfree(fix_index);
   memory->sfree(fix_header);
   memory->sfree(fix_section);
+
+  delete lmap;
 }
 
+// clang format off
+
 /* ---------------------------------------------------------------------- */
 
 void ReadData::command(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal read_data command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "read_data", error);
 
   MPI_Barrier(world);
   double time1 = platform::walltime();
@@ -142,11 +145,12 @@ void ReadData::command(int narg, char **arg)
   addflag = NONE;
   coeffflag = 1;
   id_offset = mol_offset = 0;
-  offsetflag = shiftflag = 0;
+  offsetflag = shiftflag = settypeflag = 0;
+  tlabelflag = blabelflag = alabelflag = dlabelflag = ilabelflag = 0;
   toffset = boffset = aoffset = doffset = ioffset = 0;
   shift[0] = shift[1] = shift[2] = 0.0;
-  extra_atom_types = extra_bond_types = extra_angle_types =
-    extra_dihedral_types = extra_improper_types = 0;
+  extra_atom_types = extra_bond_types = extra_angle_types = extra_dihedral_types =
+      extra_improper_types = 0;
 
   groupbit = 0;
 
@@ -157,176 +161,209 @@ void ReadData::command(int narg, char **arg)
 
   int iarg = 1;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"add") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (strcmp(arg[iarg+1],"append") == 0) addflag = APPEND;
-      else if (strcmp(arg[iarg+1],"merge") == 0) addflag = MERGE;
+    if (strcmp(arg[iarg], "add") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data add", error);
+      if (strcmp(arg[iarg + 1], "append") == 0)
+        addflag = APPEND;
+      else if (strcmp(arg[iarg + 1], "merge") == 0)
+        addflag = MERGE;
       else {
-        if (atom->molecule_flag && (iarg+3 > narg))
-          error->all(FLERR,"Illegal read_data command");
+        if (atom->molecule_flag && (iarg + 3 > narg))
+          utils::missing_cmd_args(FLERR, "read_data add", error);
         addflag = VALUE;
-        bigint offset = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
+        bigint offset = utils::bnumeric(FLERR, arg[iarg + 1], false, lmp);
         if (offset > MAXTAGINT)
-          error->all(FLERR,"Read data add atomID offset is too big");
+          error->all(FLERR, "Read data add atomID offset {} is too big", offset);
         id_offset = offset;
 
         if (atom->molecule_flag) {
-          offset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp);
+          offset = utils::bnumeric(FLERR, arg[iarg + 2], false, lmp);
           if (offset > MAXTAGINT)
-            error->all(FLERR,"Read data add molID offset is too big");
+            error->all(FLERR, "Read data add molID offset {} is too big", offset);
           mol_offset = offset;
           iarg++;
         }
       }
       iarg += 2;
-    } else if (strcmp(arg[iarg],"offset") == 0) {
-      if (iarg+6 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "offset") == 0) {
+      if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "read_data offset", error);
       offsetflag = 1;
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      boffset = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      aoffset = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-      doffset = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
-      ioffset = utils::inumeric(FLERR,arg[iarg+5],false,lmp);
-      if (toffset < 0 || boffset < 0 || aoffset < 0 ||
-          doffset < 0 || ioffset < 0)
-        error->all(FLERR,"Illegal read_data command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+      aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+      doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp);
+      ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp);
+      if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0)
+        error->all(FLERR, "Illegal read_data offset value(s)");
       iarg += 6;
-    } else if (strcmp(arg[iarg],"shift") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "shift") == 0) {
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data shift", error);
       shiftflag = 1;
-      shift[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      shift[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      shift[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
+      shift[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      shift[1] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
+      shift[2] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
       if (domain->dimension == 2 && shift[2] != 0.0)
-        error->all(FLERR,"Non-zero read_data shift z value for 2d simulation");
+        error->all(FLERR, "Non-zero read_data shift z value for 2d simulation not allowed");
       iarg += 4;
-    } else if (strcmp(arg[iarg],"nocoeff") == 0) {
+    } else if (strcmp(arg[iarg], "nocoeff") == 0) {
       coeffflag = 0;
-      iarg ++;
-    } else if (strcmp(arg[iarg],"extra/atom/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      extra_atom_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_atom_types < 0) error->all(FLERR,"Illegal read_data command");
+      iarg++;
+    } else if (strcmp(arg[iarg], "extra/atom/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/atom/types", error);
+      extra_atom_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_atom_types < 0)
+        error->all(FLERR, "Illegal read_data extra/atom/types value {}", extra_atom_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/bond/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/bond/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/types", error);
       if (!atom->avec->bonds_allow)
-        error->all(FLERR,"No bonds allowed with this atom style");
-      extra_bond_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_bond_types < 0) error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
+      extra_bond_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_bond_types < 0)
+        error->all(FLERR, "Illegal read_data extra/bond/types value {}", extra_bond_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/angle/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/angle/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/types", error);
       if (!atom->avec->angles_allow)
-        error->all(FLERR,"No angles allowed with this atom style");
-      extra_angle_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_angle_types < 0) error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
+      extra_angle_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_angle_types < 0)
+        error->all(FLERR, "Illegal read_data extra/angle/types value {}", extra_angle_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/dihedral/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/dihedral/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR,"No dihedrals allowed with this atom style");
-      extra_dihedral_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
+      extra_dihedral_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (extra_dihedral_types < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/dihedral/types value {}", extra_dihedral_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/improper/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/improper/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR,"No impropers allowed with this atom style");
-      extra_improper_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
+      extra_improper_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (extra_improper_types < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/improper/types value {}", extra_improper_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No bonds allowed with this atom style");
-      atom->extra_bond_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
+      atom->extra_bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_bond_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/bond/per/atom value {}",
+                   atom->extra_bond_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No angles allowed with this atom style");
-      atom->extra_angle_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
+      atom->extra_angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_angle_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/angle/per/atom value {}",
+                   atom->extra_angle_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/dihedral/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No dihedrals allowed with this atom style");
-      atom->extra_dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
+      atom->extra_dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_dihedral_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/dihedral/per/atom value {}",
+                   atom->extra_dihedral_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/improper/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No impropers allowed with this atom style");
-      atom->extra_improper_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
+      atom->extra_improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_improper_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/improper/per/atom value {}",
+                   atom->extra_improper_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/special/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No bonded interactions allowed with this atom style");
-      force->special_extra = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No bonded interactions allowed with atom style {}", atom->get_style());
+      force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (force->special_extra < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/special/per/atom value {}",
+                   force->special_extra);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"group") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      int igroup = group->find_or_create(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "group") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data group", error);
+      int igroup = group->find_or_create(arg[iarg + 1]);
       groupbit = group->bitmask[igroup];
       iarg += 2;
-    } else if (strcmp(arg[iarg],"fix") == 0) {
-      if (iarg+4 > narg)
-        error->all(FLERR,"Illegal read_data command");
-      fix_index = (Fix **)memory->srealloc(fix_index,(nfix+1)*sizeof(Fix *),"read_data:fix_index");
-      fix_header = (char **) memory->srealloc(fix_header,(nfix+1)*sizeof(char *),"read_data:fix_header");
-      fix_section = (char **) memory->srealloc(fix_section,(nfix+1)*sizeof(char *),"read_data:fix_section");
-      if (is_data_section(arg[iarg+3]))
-        error->all(FLERR,"Custom data section name {} for fix {} collides with existing data section",arg[iarg+3],arg[iarg+1]);
-      fix_index[nfix] = modify->get_fix_by_id(arg[iarg+1]);
-      if (!fix_index[nfix]) error->all(FLERR,"Fix ID {} for read_data does not exist",arg[iarg+1]);
-      if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = nullptr;
-      else fix_header[nfix] = utils::strdup(arg[iarg+2]);
-      if (strcmp(arg[iarg+3],"NULL") == 0) fix_section[nfix] = utils::strdup(arg[iarg+1]);
-      else fix_section[nfix] = utils::strdup(arg[iarg+3]);
+    } else if (strcmp(arg[iarg], "fix") == 0) {
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data fix", error);
+      fix_index =
+          (Fix **) memory->srealloc(fix_index, (nfix + 1) * sizeof(Fix *), "read_data:fix_index");
+      fix_header = (char **) memory->srealloc(fix_header, (nfix + 1) * sizeof(char *),
+                                              "read_data:fix_header");
+      fix_section = (char **) memory->srealloc(fix_section, (nfix + 1) * sizeof(char *),
+                                               "read_data:fix_section");
+      if (is_data_section(arg[iarg + 3]))
+        error->all(FLERR,
+                   "Custom data section name {} for fix {} collides with existing data section",
+                   arg[iarg + 3], arg[iarg + 1]);
+      fix_index[nfix] = modify->get_fix_by_id(arg[iarg + 1]);
+      if (!fix_index[nfix])
+        error->all(FLERR, "Fix ID {} for read_data does not exist", arg[iarg + 1]);
+      if (strcmp(arg[iarg + 2], "NULL") == 0)
+        fix_header[nfix] = nullptr;
+      else
+        fix_header[nfix] = utils::strdup(arg[iarg + 2]);
+      if (strcmp(arg[iarg + 3], "NULL") == 0)
+        fix_section[nfix] = utils::strdup(arg[iarg + 1]);
+      else
+        fix_section[nfix] = utils::strdup(arg[iarg + 3]);
       nfix++;
       iarg += 4;
 
-    } else error->all(FLERR,"Illegal read_data command");
+    } else
+      error->all(FLERR, "Unknown read_data keyword {}", arg[iarg]);
   }
 
   // error checks
 
   if ((domain->dimension == 2) && (domain->zperiodic == 0))
-    error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
-  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style,"^msm"))
-    error->all(FLERR,"Reading a data file with shrinkwrap boundaries is "
-                    "not compatible with a MSM KSpace style");
+    error->all(FLERR, "Cannot run 2d simulation with nonperiodic Z dimension");
+  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style, "^msm"))
+    error->all(FLERR,
+               "Reading a data file with shrinkwrap boundaries is "
+               "not compatible with a MSM KSpace style");
   if (domain->box_exist && !addflag)
-    error->all(FLERR,"Cannot read_data without add keyword after simulation box is defined");
+    error->all(FLERR, "Cannot use read_data without add keyword after simulation box is defined");
   if (!domain->box_exist && addflag)
-    error->all(FLERR,"Cannot use read_data add before simulation box is defined");
-  if (offsetflag && addflag == NONE)
-    error->all(FLERR,"Cannot use read_data offset without add flag");
+    error->all(FLERR, "Cannot use read_data add before simulation box is defined");
+  if (offsetflag) {
+    if (addflag == NONE) {
+      error->all(FLERR, "Cannot use read_data offset without add keyword");
+    } else {
+      if (atom->labelmapflag) {
+        if (comm->me == 0)
+          error->warning(FLERR,
+                         "Using read_data offset with a labelmap. Offsets will be only "
+                         "applied to numeric types and not to type labels");
+      }
+    }
+  }
   if (shiftflag && addflag == NONE)
-    error->all(FLERR,"Cannot use read_data shift without add flag");
+    error->all(FLERR, "Cannot use read_data shift without add keyword");
   if (addflag != NONE &&
-      (extra_atom_types || extra_bond_types || extra_angle_types ||
-       extra_dihedral_types || extra_improper_types))
-    error->all(FLERR,"Cannot use read_data extra with add flag");
+      (extra_atom_types || extra_bond_types || extra_angle_types || extra_dihedral_types ||
+       extra_improper_types))
+    error->all(FLERR, "Cannot use any read_data extra/*/types keyword with add keyword");
 
   // check if data file is available and readable
 
   if (!platform::file_is_readable(arg[0]))
-    error->all(FLERR,fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
+    error->all(FLERR, fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
 
   // reset so we can warn about reset image flags exactly once per data file
 
@@ -346,11 +383,11 @@ void ReadData::command(int narg, char **arg)
     tagint *molecule = atom->molecule;
     int nlocal = atom->nlocal;
     tagint maxid = 0, maxmol = 0;
-    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid,tag[i]);
+    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid, tag[i]);
     if (atom->molecule_flag)
-      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]);
-    MPI_Allreduce(&maxid,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
-    MPI_Allreduce(&maxmol,&mol_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
+      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol, molecule[i]);
+    MPI_Allreduce(&maxid, &id_offset, 1, MPI_LMP_TAGINT, MPI_MAX, world);
+    MPI_Allreduce(&maxmol, &mol_offset, 1, MPI_LMP_TAGINT, MPI_MAX, world);
   }
 
   // set up pointer to hold original styles while we replace them with "zero"
@@ -377,37 +414,37 @@ void ReadData::command(int narg, char **arg)
     saved_pair_style = force->pair_style;
     force->pair = nullptr;
     force->pair_style = nullptr;
-    force->create_pair("zero",0);
-    if (force->pair) force->pair->settings(2,coeffs);
+    force->create_pair("zero", 0);
+    if (force->pair) force->pair->settings(2, coeffs);
 
     coeffs[0] = coeffs[1];
     saved_bond = force->bond;
     saved_bond_style = force->bond_style;
     force->bond = nullptr;
     force->bond_style = nullptr;
-    force->create_bond("zero",0);
-    if (force->bond) force->bond->settings(1,coeffs);
+    force->create_bond("zero", 0);
+    if (force->bond) force->bond->settings(1, coeffs);
 
     saved_angle = force->angle;
     saved_angle_style = force->angle_style;
     force->angle = nullptr;
     force->angle_style = nullptr;
-    force->create_angle("zero",0);
-    if (force->angle) force->angle->settings(1,coeffs);
+    force->create_angle("zero", 0);
+    if (force->angle) force->angle->settings(1, coeffs);
 
     saved_dihedral = force->dihedral;
     saved_dihedral_style = force->dihedral_style;
     force->dihedral = nullptr;
     force->dihedral_style = nullptr;
-    force->create_dihedral("zero",0);
-    if (force->dihedral) force->dihedral->settings(1,coeffs);
+    force->create_dihedral("zero", 0);
+    if (force->dihedral) force->dihedral->settings(1, coeffs);
 
     saved_improper = force->improper;
     saved_improper_style = force->improper_style;
     force->improper = nullptr;
     force->improper_style = nullptr;
-    force->create_improper("zero",0);
-    if (force->improper) force->improper->settings(1,coeffs);
+    force->create_improper("zero", 0);
+    if (force->improper) force->improper->settings(1, coeffs);
 
     saved_kspace = force->kspace;
     saved_kspace_style = force->kspace_style;
@@ -423,9 +460,9 @@ void ReadData::command(int narg, char **arg)
 
   // flags for this data file
 
-  int atomflag,topoflag;
-  int bondflag,angleflag,dihedralflag,improperflag;
-  int ellipsoidflag,lineflag,triflag,bodyflag;
+  int atomflag, topoflag;
+  int bondflag, angleflag, dihedralflag, improperflag;
+  int ellipsoidflag, lineflag, triflag, bodyflag;
 
   atomflag = topoflag = 0;
   bondflag = angleflag = dihedralflag = improperflag = 0;
@@ -451,9 +488,10 @@ void ReadData::command(int narg, char **arg)
     // open file on proc 0
 
     if (me == 0) {
-      if (firstpass) utils::logmesg(lmp,"Reading data file ...\n");
+      if (firstpass) utils::logmesg(lmp, "Reading data file ...\n");
       open(arg[0]);
-    } else fp = nullptr;
+    } else
+      fp = nullptr;
 
     // read header info
 
@@ -472,8 +510,10 @@ void ReadData::command(int narg, char **arg)
       atom->improper_per_atom = atom->extra_improper_per_atom;
 
       int n;
-      if (comm->nprocs == 1) n = static_cast<int> (atom->natoms);
-      else n = static_cast<int> (LB_FACTOR * atom->natoms / comm->nprocs);
+      if (comm->nprocs == 1)
+        n = static_cast<int>(atom->natoms);
+      else
+        n = static_cast<int>(LB_FACTOR * atom->natoms / comm->nprocs);
 
       atom->allocate_type_arrays();
       atom->deallocate_topology();
@@ -482,16 +522,21 @@ void ReadData::command(int narg, char **arg)
 
       bigint nbig = n;
       nbig = atom->avec->roundup(nbig);
-      n = static_cast<int> (nbig);
+      n = static_cast<int>(nbig);
       atom->avec->grow(n);
 
-      domain->boxlo[0] = boxlo[0]; domain->boxhi[0] = boxhi[0];
-      domain->boxlo[1] = boxlo[1]; domain->boxhi[1] = boxhi[1];
-      domain->boxlo[2] = boxlo[2]; domain->boxhi[2] = boxhi[2];
+      domain->boxlo[0] = boxlo[0];
+      domain->boxhi[0] = boxhi[0];
+      domain->boxlo[1] = boxlo[1];
+      domain->boxhi[1] = boxhi[1];
+      domain->boxlo[2] = boxlo[2];
+      domain->boxhi[2] = boxhi[2];
 
       if (triclinic) {
         domain->triclinic = 1;
-        domain->xy = xy; domain->xz = xz; domain->yz = yz;
+        domain->xy = xy;
+        domain->xz = xz;
+        domain->yz = yz;
       }
 
       domain->print_box("  ");
@@ -505,12 +550,12 @@ void ReadData::command(int narg, char **arg)
     // only done if firstpass and not first data file
 
     if (firstpass && addflag != NONE) {
-      domain->boxlo[0] = MIN(domain->boxlo[0],boxlo[0]+shift[0]);
-      domain->boxhi[0] = MAX(domain->boxhi[0],boxhi[0]+shift[0]);
-      domain->boxlo[1] = MIN(domain->boxlo[1],boxlo[1]+shift[1]);
-      domain->boxhi[1] = MAX(domain->boxhi[1],boxhi[1]+shift[1]);
-      domain->boxlo[2] = MIN(domain->boxlo[2],boxlo[2]+shift[2]);
-      domain->boxhi[2] = MAX(domain->boxhi[2],boxhi[2]+shift[2]);
+      domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]);
+      domain->boxhi[0] = MAX(domain->boxhi[0], boxhi[0] + shift[0]);
+      domain->boxlo[1] = MIN(domain->boxlo[1], boxlo[1] + shift[1]);
+      domain->boxhi[1] = MAX(domain->boxhi[1], boxhi[1] + shift[1]);
+      domain->boxlo[2] = MIN(domain->boxlo[2], boxlo[2] + shift[2]);
+      domain->boxhi[2] = MAX(domain->boxhi[2], boxhi[2] + shift[2]);
 
       // NOTE: not sure what to do about tilt value in subsequent data files
       //if (triclinic) {
@@ -524,244 +569,338 @@ void ReadData::command(int narg, char **arg)
       domain->set_local_box();
     }
 
+    // allocate space for type label map
+
+    if (firstpass) {
+      delete lmap;
+      lmap = new LabelMap(lmp, ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes);
+    }
+
     // customize for new sections
     // read rest of file in free format
 
     while (strlen(keyword)) {
 
-      if (strcmp(keyword,"Atoms") == 0) {
+      if (strcmp(keyword, "Atoms") == 0) {
         atomflag = 1;
         if (firstpass) {
-          if (me == 0 && !style_match(style,atom->atom_style))
-            error->warning(FLERR,"Atom style in data file differs "
-                           "from currently defined atom style");
+          if (me == 0 && !style_match(style, atom->atom_style))
+            error->warning(FLERR,
+                           "Atom style in data file differs from currently defined atom style");
           atoms();
-        } else skip_lines(natoms);
+        } else
+          skip_lines(natoms);
 
-      } else if (strcmp(keyword,"Velocities") == 0) {
-        if (atomflag == 0)
-          error->all(FLERR,"Must read Atoms before Velocities");
-        if (firstpass) velocities();
-        else skip_lines(natoms);
+      } else if (strcmp(keyword, "Velocities") == 0) {
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Velocities");
+        if (firstpass)
+          velocities();
+        else
+          skip_lines(natoms);
 
-      } else if (strcmp(keyword,"Bonds") == 0) {
+      } else if (strcmp(keyword, "Bonds") == 0) {
         topoflag = bondflag = 1;
-        if (nbonds == 0) error->all(FLERR,"Invalid data file section: Bonds");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bonds");
+        if (nbonds == 0) error->all(FLERR, "Invalid data file section: Bonds");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bonds");
         bonds(firstpass);
 
-      } else if (strcmp(keyword,"Angles") == 0) {
+      } else if (strcmp(keyword, "Angles") == 0) {
         topoflag = angleflag = 1;
-        if (nangles == 0) error->all(FLERR,"Invalid data file section: Angles");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Angles");
+        if (nangles == 0) error->all(FLERR, "Invalid data file section: Angles");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Angles");
         angles(firstpass);
 
-      } else if (strcmp(keyword,"Dihedrals") == 0) {
+      } else if (strcmp(keyword, "Dihedrals") == 0) {
         topoflag = dihedralflag = 1;
-        if (ndihedrals == 0) error->all(FLERR,"Invalid data file section: Dihedrals");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Dihedrals");
+        if (ndihedrals == 0) error->all(FLERR, "Invalid data file section: Dihedrals");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Dihedrals");
         dihedrals(firstpass);
 
-      } else if (strcmp(keyword,"Impropers") == 0) {
+      } else if (strcmp(keyword, "Impropers") == 0) {
         topoflag = improperflag = 1;
-        if (nimpropers == 0) error->all(FLERR,"Invalid data file section: Impropers");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Impropers");
+        if (nimpropers == 0) error->all(FLERR, "Invalid data file section: Impropers");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Impropers");
         impropers(firstpass);
 
-      } else if (strcmp(keyword,"Ellipsoids") == 0) {
+      } else if (strcmp(keyword, "Ellipsoids") == 0) {
         ellipsoidflag = 1;
-        if (!avec_ellipsoid) error->all(FLERR,"Invalid data file section: Ellipsoids");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Ellipsoids");
+        if (!avec_ellipsoid) error->all(FLERR, "Invalid data file section: Ellipsoids");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Ellipsoids");
         if (firstpass)
-          bonus(nellipsoids,(AtomVec *) avec_ellipsoid,"ellipsoids");
-        else skip_lines(nellipsoids);
+          bonus(nellipsoids, (AtomVec *) avec_ellipsoid, "ellipsoids");
+        else
+          skip_lines(nellipsoids);
 
-      } else if (strcmp(keyword,"Lines") == 0) {
+      } else if (strcmp(keyword, "Lines") == 0) {
         lineflag = 1;
-        if (!avec_line) error->all(FLERR,"Invalid data file section: Lines");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Lines");
-        if (firstpass) bonus(nlines,(AtomVec *) avec_line,"lines");
-        else skip_lines(nlines);
+        if (!avec_line) error->all(FLERR, "Invalid data file section: Lines");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Lines");
+        if (firstpass)
+          bonus(nlines, (AtomVec *) avec_line, "lines");
+        else
+          skip_lines(nlines);
 
-      } else if (strcmp(keyword,"Triangles") == 0) {
+      } else if (strcmp(keyword, "Triangles") == 0) {
         triflag = 1;
-        if (!avec_tri) error->all(FLERR,"Invalid data file section: Triangles");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Triangles");
-        if (firstpass) bonus(ntris,(AtomVec *) avec_tri,"triangles");
-        else skip_lines(ntris);
+        if (!avec_tri) error->all(FLERR, "Invalid data file section: Triangles");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Triangles");
+        if (firstpass)
+          bonus(ntris, (AtomVec *) avec_tri, "triangles");
+        else
+          skip_lines(ntris);
 
-      } else if (strcmp(keyword,"Bodies") == 0) {
+      } else if (strcmp(keyword, "Bodies") == 0) {
         bodyflag = 1;
-        if (!avec_body)
-          error->all(FLERR,"Invalid data file section: Bodies");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bodies");
-        bodies(firstpass,(AtomVec *) avec_body);
+        if (!avec_body) error->all(FLERR, "Invalid data file section: Bodies");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bodies");
+        bodies(firstpass, (AtomVec *) avec_body);
 
-      } else if (strcmp(keyword,"Masses") == 0) {
-        if (firstpass) mass();
-        else skip_lines(ntypes);
-      } else if (strcmp(keyword,"Pair Coeffs") == 0) {
-        if (force->pair == nullptr)
-          error->all(FLERR,"Must define pair_style before Pair Coeffs");
+      } else if (strcmp(keyword, "Masses") == 0) {
+        if (firstpass)
+          mass();
+        else
+          skip_lines(ntypes);
+      } else if (strcmp(keyword, "Pair Coeffs") == 0) {
+        if (force->pair == nullptr) error->all(FLERR, "Must define pair_style before Pair Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->pair_style))
-            error->warning(FLERR,"Pair style in data file differs "
-                           "from currently defined pair style");
+          if (me == 0 && !style_match(style, force->pair_style))
+            error->warning(FLERR,
+                           "Pair style in data file differs from currently defined pair style");
           paircoeffs();
-        } else skip_lines(ntypes);
-      } else if (strcmp(keyword,"PairIJ Coeffs") == 0) {
+        } else
+          skip_lines(ntypes);
+      } else if (strcmp(keyword, "PairIJ Coeffs") == 0) {
         if (force->pair == nullptr)
-          error->all(FLERR,"Must define pair_style before PairIJ Coeffs");
+          error->all(FLERR, "Must define pair_style before PairIJ Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->pair_style))
-            error->warning(FLERR,"Pair style in data file differs "
+          if (me == 0 && !style_match(style, force->pair_style))
+            error->warning(FLERR,
+                           "Pair style in data file differs "
                            "from currently defined pair style");
           pairIJcoeffs();
-        } else skip_lines(ntypes*(ntypes+1)/2);
-      } else if (strcmp(keyword,"Bond Coeffs") == 0) {
+        } else
+          skip_lines(ntypes * (ntypes + 1) / 2);
+      } else if (strcmp(keyword, "Bond Coeffs") == 0) {
         if (atom->avec->bonds_allow == 0)
-          error->all(FLERR,"Invalid data file section: Bond Coeffs");
-        if (force->bond == nullptr)
-          error->all(FLERR,"Must define bond_style before Bond Coeffs");
+          error->all(FLERR, "Invalid data file section: Bond Coeffs");
+        if (force->bond == nullptr) error->all(FLERR, "Must define bond_style before Bond Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->bond_style))
-            error->warning(FLERR,"Bond style in data file differs "
-                           "from currently defined bond style");
+          if (me == 0 && !style_match(style, force->bond_style))
+            error->warning(FLERR,
+                           "Bond style in data file differs from currently defined bond style");
           bondcoeffs();
-        } else skip_lines(nbondtypes);
-      } else if (strcmp(keyword,"Angle Coeffs") == 0) {
+        } else
+          skip_lines(nbondtypes);
+      } else if (strcmp(keyword, "Angle Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: Angle Coeffs");
+          error->all(FLERR, "Invalid data file section: Angle Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before Angle Coeffs");
+          error->all(FLERR, "Must define angle_style before Angle Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->angle_style))
-            error->warning(FLERR,"Angle style in data file differs "
-                           "from currently defined angle style");
+          if (me == 0 && !style_match(style, force->angle_style))
+            error->warning(FLERR,
+                           "Angle style in data file differs from currently defined angle style");
           anglecoeffs(0);
-        } else skip_lines(nangletypes);
-      } else if (strcmp(keyword,"Dihedral Coeffs") == 0) {
+        } else
+          skip_lines(nangletypes);
+      } else if (strcmp(keyword, "Dihedral Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: Dihedral Coeffs");
+          error->all(FLERR, "Invalid data file section: Dihedral Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before Dihedral Coeffs");
+          error->all(FLERR, "Must define dihedral_style before Dihedral Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->dihedral_style))
-            error->warning(FLERR,"Dihedral style in data file differs "
+          if (me == 0 && !style_match(style, force->dihedral_style))
+            error->warning(FLERR,
+                           "Dihedral style in data file differs "
                            "from currently defined dihedral style");
           dihedralcoeffs(0);
-        } else skip_lines(ndihedraltypes);
-      } else if (strcmp(keyword,"Improper Coeffs") == 0) {
+        } else
+          skip_lines(ndihedraltypes);
+      } else if (strcmp(keyword, "Improper Coeffs") == 0) {
         if (atom->avec->impropers_allow == 0)
-          error->all(FLERR,"Invalid data file section: Improper Coeffs");
+          error->all(FLERR, "Invalid data file section: Improper Coeffs");
         if (force->improper == nullptr)
-          error->all(FLERR,"Must define improper_style before Improper Coeffs");
+          error->all(FLERR, "Must define improper_style before Improper Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->improper_style))
-            error->warning(FLERR,"Improper style in data file differs "
+          if (me == 0 && !style_match(style, force->improper_style))
+            error->warning(FLERR,
+                           "Improper style in data file differs "
                            "from currently defined improper style");
           impropercoeffs(0);
-        } else skip_lines(nimpropertypes);
+        } else
+          skip_lines(nimpropertypes);
 
-      } else if (strcmp(keyword,"BondBond Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondBond Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondBond Coeffs");
+          error->all(FLERR, "Invalid data file section: BondBond Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before BondBond Coeffs");
-        if (firstpass) anglecoeffs(1);
-        else skip_lines(nangletypes);
+          error->all(FLERR, "Must define angle_style before BondBond Coeffs");
+        if (firstpass)
+          anglecoeffs(1);
+        else
+          skip_lines(nangletypes);
 
-      } else if (strcmp(keyword,"BondAngle Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondAngle Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondAngle Coeffs");
+          error->all(FLERR, "Invalid data file section: BondAngle Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before BondAngle Coeffs");
-        if (firstpass) anglecoeffs(2);
-        else skip_lines(nangletypes);
-      } else if (strcmp(keyword,"UreyBradley Coeffs") == 0) {
+          error->all(FLERR, "Must define angle_style before BondAngle Coeffs");
+        if (firstpass)
+          anglecoeffs(2);
+        else
+          skip_lines(nangletypes);
+      } else if (strcmp(keyword, "UreyBradley Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: UreyBradley Coeffs");
+          error->all(FLERR, "Invalid data file section: UreyBradley Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before UreyBradley Coeffs");
-        if (firstpass) anglecoeffs(3);
-        else skip_lines(nangletypes);
+          error->all(FLERR, "Must define angle_style before UreyBradley Coeffs");
+        if (firstpass)
+          anglecoeffs(3);
+        else
+          skip_lines(nangletypes);
 
-      } else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "MiddleBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: MiddleBondTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: MiddleBondTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before MiddleBondTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(1);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before MiddleBondTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(1);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "EndBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: EndBondTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: EndBondTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before EndBondTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(2);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before EndBondTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(2);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before AngleTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(3);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before AngleTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(3);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleAngleTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleAngleTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleAngleTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before AngleAngleTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(4);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before AngleAngleTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(4);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"BondBond13 Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondBond13 Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondBond13 Coeffs");
+          error->all(FLERR, "Invalid data file section: BondBond13 Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before BondBond13 Coeffs");
-        if (firstpass) dihedralcoeffs(5);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before BondBond13 Coeffs");
+        if (firstpass)
+          dihedralcoeffs(5);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleAngle Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleAngle Coeffs") == 0) {
         if (atom->avec->impropers_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleAngle Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleAngle Coeffs");
         if (force->improper == nullptr)
-          error->all(FLERR,"Must define improper_style before AngleAngle Coeffs");
-        if (firstpass) impropercoeffs(1);
-        else skip_lines(nimpropertypes);
+          error->all(FLERR, "Must define improper_style before AngleAngle Coeffs");
+        if (firstpass)
+          impropercoeffs(1);
+        else
+          skip_lines(nimpropertypes);
 
-      // if specified fix matches, it processes section
+      } else if (strcmp(keyword, "Atom Type Labels") == 0) {
+        if (firstpass) {
+          if (atomflag == 1) error->all(FLERR, "Must read Atom Type Labels before Atoms");
+          tlabelflag = 1;
+          typelabels(Atom::ATOM);
+        } else
+          skip_lines(ntypes);
+
+      } else if (strcmp(keyword, "Bond Type Labels") == 0) {
+        if (nbondtypes) {
+          if (firstpass) {
+            if (bondflag == 1) error->all(FLERR, "Must read Bond Type Labels before Bonds");
+            blabelflag = 1;
+            typelabels(Atom::BOND);
+          } else
+            skip_lines(nbondtypes);
+        }
+
+      } else if (strcmp(keyword, "Angle Type Labels") == 0) {
+        if (nangletypes) {
+          if (firstpass) {
+            if (angleflag == 1) error->all(FLERR, "Must read Angle Type Labels before Angles");
+            alabelflag = 1;
+            typelabels(Atom::ANGLE);
+          } else
+            skip_lines(nangletypes);
+        }
+
+      } else if (strcmp(keyword, "Dihedral Type Labels") == 0) {
+        if (ndihedraltypes) {
+          if (firstpass) {
+            if (dihedralflag == 1)
+              error->all(FLERR, "Must read Dihedral Type Labels before Dihedrals");
+            dlabelflag = 1;
+            typelabels(Atom::DIHEDRAL);
+          } else
+            skip_lines(ndihedraltypes);
+        }
+
+      } else if (strcmp(keyword, "Improper Type Labels") == 0) {
+        if (nimpropertypes) {
+          if (firstpass) {
+            if (improperflag == 1)
+              error->all(FLERR, "Must read Improper Type Labels before Impropers");
+            ilabelflag = 1;
+            typelabels(Atom::IMPROPER);
+          } else
+            skip_lines(nimpropertypes);
+        }
+
+        // if specified fix matches, it processes section
 
       } else if (nfix) {
         int i;
         for (i = 0; i < nfix; i++)
-          if (strcmp(keyword,fix_section[i]) == 0) {
-            if (firstpass) fix(fix_index[i],keyword);
-            else skip_lines(fix_index[i]->read_data_skip_lines(keyword));
+          if (strcmp(keyword, fix_section[i]) == 0) {
+            if (firstpass)
+              fix(fix_index[i], keyword);
+            else
+              skip_lines(fix_index[i]->read_data_skip_lines(keyword));
             break;
           }
         if (i == nfix)
-          error->all(FLERR,"Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+          error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
 
-      } else error->all(FLERR,"Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+      } else
+        error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
 
       parse_keyword(0);
     }
 
     // error if natoms > 0 yet no atoms were read
 
-    if (natoms > 0 && atomflag == 0)
-      error->all(FLERR,"No atoms in data file");
+    if (natoms > 0 && atomflag == 0) error->all(FLERR, "No valid atoms found in data file");
 
     // close file
 
     if (me == 0) {
-      if (compressed) platform::pclose(fp);
-      else fclose(fp);
+      if (compressed)
+        platform::pclose(fp);
+      else
+        fclose(fp);
       fp = nullptr;
     }
 
@@ -772,13 +911,18 @@ void ReadData::command(int narg, char **arg)
     // at end of 1st pass, error check for required sections
     // customize for new sections
 
-    if ((nbonds && !bondflag) || (nangles && !angleflag) ||
-        (ndihedrals && !dihedralflag) || (nimpropers && !improperflag))
-      error->one(FLERR,"Needed molecular topology not in data file");
+    if (nbonds && !bondflag) error->one(FLERR, "Bonds section for {} bonds not found", nbonds);
+    if (nangles && !angleflag) error->one(FLERR, "Angles section for {} angles not found", nangles);
+    if (ndihedrals && !dihedralflag)
+      error->one(FLERR, "Dihedrals section for {} dihedrals not found", ndihedrals);
+    if (nimpropers && !improperflag)
+      error->one(FLERR, "Impropers section for {} impropers not found", nimpropers);
 
-    if ((nellipsoids && !ellipsoidflag) || (nlines && !lineflag) ||
-        (ntris && !triflag) || (nbodies && !bodyflag))
-      error->one(FLERR,"Needed bonus data not in data file");
+    if (nellipsoids && !ellipsoidflag)
+      error->one(FLERR, "Ellipsoids section for {} ellipsoids not found", nellipsoids);
+    if (nlines && !lineflag) error->one(FLERR, "Lines section for {} lines not found", nlines);
+    if (ntris && !triflag) error->one(FLERR, "Triangles section for {} triangles not found", ntris);
+    if (nbodies && !bodyflag) error->one(FLERR, "Bodies section for {} bodies not found", nbodies);
 
     // break out of loop if no molecular topology in file
     // else make 2nd pass
@@ -797,15 +941,14 @@ void ReadData::command(int narg, char **arg)
 
   // init per-atom fix/compute/variable values for created atoms
 
-  atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
+  atom->data_fix_compute_variable(nlocal_previous, atom->nlocal);
 
   // assign atoms added by this data file to specified group
 
   if (groupbit) {
     int *mask = atom->mask;
     int nlocal = atom->nlocal;
-    for (int i = nlocal_previous; i < nlocal; i++)
-      mask[i] |= groupbit;
+    for (int i = nlocal_previous; i < nlocal; i++) mask[i] |= groupbit;
   }
 
   // create special bond lists for molecular systems
@@ -823,14 +966,14 @@ void ReadData::command(int narg, char **arg)
     int *molatom = atom->molatom;
     int nlocal = atom->nlocal;
 
-    int imol,iatom;
-    bigint nbonds,nangles,ndihedrals,nimpropers;
+    int imol, iatom;
+    bigint nbonds, nangles, ndihedrals, nimpropers;
     nbonds = nangles = ndihedrals = nimpropers = 0;
 
     for (int i = 0; i < nlocal; i++) {
       imol = molindex[i];
       iatom = molatom[i];
-      if (imol >=0) {
+      if (imol >= 0) {
         nbonds += onemols[imol]->num_bond[iatom];
         nangles += onemols[imol]->num_angle[iatom];
         ndihedrals += onemols[imol]->num_dihedral[iatom];
@@ -838,24 +981,20 @@ void ReadData::command(int narg, char **arg)
       }
     }
 
-    MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&nbonds, &atom->nbonds, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&nangles, &atom->nangles, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&ndihedrals, &atom->ndihedrals, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&nimpropers, &atom->nimpropers, 1, MPI_LMP_BIGINT, MPI_SUM, world);
 
     if (me == 0) {
       std::string mesg;
 
-      if (atom->nbonds)
-        mesg += fmt::format("  {} template bonds\n",atom->nbonds);
-      if (atom->nangles)
-        mesg += fmt::format("  {} template angles\n",atom->nangles);
-      if (atom->ndihedrals)
-        mesg += fmt::format("  {} template dihedrals\n",atom->ndihedrals);
-      if (atom->nimpropers)
-        mesg += fmt::format("  {} template impropers\n",atom->nimpropers);
+      if (atom->nbonds) mesg += fmt::format("  {} template bonds\n", atom->nbonds);
+      if (atom->nangles) mesg += fmt::format("  {} template angles\n", atom->nangles);
+      if (atom->ndihedrals) mesg += fmt::format("  {} template dihedrals\n", atom->ndihedrals);
+      if (atom->nimpropers) mesg += fmt::format("  {} template impropers\n", atom->nimpropers);
 
-      utils::logmesg(lmp,mesg);
+      utils::logmesg(lmp, mesg);
     }
   }
 
@@ -898,9 +1037,9 @@ void ReadData::command(int narg, char **arg)
 
     bigint natoms;
     bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&nblocal, &natoms, 1, MPI_LMP_BIGINT, MPI_SUM, world);
     if (natoms != atom->natoms)
-      error->all(FLERR,"Read_data shrink wrap did not assign all atoms correctly");
+      error->all(FLERR, "Read_data shrink wrap did not assign all atoms correctly");
   }
 
   // restore old styles, when reading with nocoeff flag given
@@ -940,7 +1079,7 @@ void ReadData::command(int narg, char **arg)
   MPI_Barrier(world);
 
   if (comm->me == 0)
-    utils::logmesg(lmp,"  read_data CPU = {:.3f} seconds\n",platform::walltime()-time1);
+    utils::logmesg(lmp, "  read_data CPU = {:.3f} seconds\n", platform::walltime() - time1);
 }
 
 /* ----------------------------------------------------------------------
@@ -972,8 +1111,8 @@ void ReadData::header(int firstpass)
   // skip 1st line of file
 
   if (me == 0) {
-    char *eof = utils::fgets_trunc(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+    char *eof = utils::fgets_trunc(line, MAXLINE, fp);
+    if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
   }
 
   while (true) {
@@ -981,10 +1120,12 @@ void ReadData::header(int firstpass)
     // read a line and bcast length
 
     if (me == 0) {
-      if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) n = 0;
-      else n = strlen(line) + 1;
+      if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr)
+        n = 0;
+      else
+        n = strlen(line) + 1;
     }
-    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
 
     // if n = 0 then end-of-file so return with blank line
 
@@ -993,13 +1134,13 @@ void ReadData::header(int firstpass)
       return;
     }
 
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
     // trim anything from '#' onward
     // if line is blank, continue
 
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    if (strspn(line," \t\n\r") == strlen(line)) continue;
+    if ((ptr = strchr(line, '#'))) *ptr = '\0';
+    if (strspn(line, " \t\n\r") == strlen(line)) continue;
 
     // allow special fixes first chance to match and process the line
     // if fix matches, continue to next header line
@@ -1007,7 +1148,7 @@ void ReadData::header(int firstpass)
     if (nfix) {
       for (n = 0; n < nfix; n++) {
         if (!fix_header[n]) continue;
-        if (strstr(line,fix_header[n])) {
+        if (strstr(line, fix_header[n])) {
           fix_index[n]->read_data_header(line);
           break;
         }
@@ -1021,170 +1162,181 @@ void ReadData::header(int firstpass)
     int extra_flag_value = 0;
     auto words = utils::split_words(line);
 
-    if (utils::strmatch(line,"^\\s*\\d+\\s+atoms\\s")) {
+    if (utils::strmatch(line, "^\\s*\\d+\\s+atoms\\s")) {
       natoms = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->natoms = natoms;
-      else if (firstpass) atom->natoms += natoms;
+      if (addflag == NONE)
+        atom->natoms = natoms;
+      else if (firstpass)
+        atom->natoms += natoms;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+ellipsoids\\s")) {
-      if (!avec_ellipsoid) error->all(FLERR,"No ellipsoids allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+ellipsoids\\s")) {
+      if (!avec_ellipsoid) error->all(FLERR, "No ellipsoids allowed with this atom style");
       nellipsoids = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nellipsoids = nellipsoids;
-      else if (firstpass) atom->nellipsoids += nellipsoids;
+      if (addflag == NONE)
+        atom->nellipsoids = nellipsoids;
+      else if (firstpass)
+        atom->nellipsoids += nellipsoids;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+lines\\s")) {
-      if (!avec_line) error->all(FLERR,"No lines allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+lines\\s")) {
+      if (!avec_line) error->all(FLERR, "No lines allowed with this atom style");
       nlines = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nlines = nlines;
-      else if (firstpass) atom->nlines += nlines;
+      if (addflag == NONE)
+        atom->nlines = nlines;
+      else if (firstpass)
+        atom->nlines += nlines;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+triangles\\s")) {
-      if (!avec_tri) error->all(FLERR,"No triangles allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+triangles\\s")) {
+      if (!avec_tri) error->all(FLERR, "No triangles allowed with this atom style");
       ntris = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->ntris = ntris;
-      else if (firstpass) atom->ntris += ntris;
+      if (addflag == NONE)
+        atom->ntris = ntris;
+      else if (firstpass)
+        atom->ntris += ntris;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bodies\\s")) {
-      if (!avec_body) error->all(FLERR,"No bodies allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+bodies\\s")) {
+      if (!avec_body) error->all(FLERR, "No bodies allowed with this atom style");
       nbodies = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nbodies = nbodies;
-      else if (firstpass) atom->nbodies += nbodies;
+      if (addflag == NONE)
+        atom->nbodies = nbodies;
+      else if (firstpass)
+        atom->nbodies += nbodies;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bonds\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+bonds\\s")) {
       nbonds = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nbonds = nbonds;
-      else if (firstpass) atom->nbonds += nbonds;
+      if (addflag == NONE)
+        atom->nbonds = nbonds;
+      else if (firstpass)
+        atom->nbonds += nbonds;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angles\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+angles\\s")) {
       nangles = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nangles = nangles;
-      else if (firstpass) atom->nangles += nangles;
+      if (addflag == NONE)
+        atom->nangles = nangles;
+      else if (firstpass)
+        atom->nangles += nangles;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedrals\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+dihedrals\\s")) {
       ndihedrals = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->ndihedrals = ndihedrals;
-      else if (firstpass) atom->ndihedrals += ndihedrals;
+      if (addflag == NONE)
+        atom->ndihedrals = ndihedrals;
+      else if (firstpass)
+        atom->ndihedrals += ndihedrals;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+impropers\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+impropers\\s")) {
       nimpropers = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nimpropers = nimpropers;
-      else if (firstpass) atom->nimpropers += nimpropers;
+      if (addflag == NONE)
+        atom->nimpropers = nimpropers;
+      else if (firstpass)
+        atom->nimpropers += nimpropers;
 
-    // Atom class type settings are only set by first data file
+      // Atom class type settings are only set by first data file
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+atom\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+atom\\s+types\\s")) {
       ntypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->ntypes = ntypes + extra_atom_types;
 
-    } else if (utils::strmatch(line,"\\s*\\d+\\s+bond\\s+types\\s")) {
+    } else if (utils::strmatch(line, "\\s*\\d+\\s+bond\\s+types\\s")) {
       nbondtypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nbondtypes = nbondtypes + extra_bond_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angle\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+angle\\s+types\\s")) {
       nangletypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nangletypes = nangletypes + extra_angle_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedral\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+dihedral\\s+types\\s")) {
       ndihedraltypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->ndihedraltypes = ndihedraltypes + extra_dihedral_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+improper\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+improper\\s+types\\s")) {
       nimpropertypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types;
 
-    // these settings only used by first data file
-    // also, these are obsolescent. we parse them to maintain backward
-    // compatibility, but the recommended way is to set them via keywords
-    // in the LAMMPS input file. In case these flags are set in both,
-    // the input and the data file, we use the larger of the two.
+      // these settings only used by first data file
+      // also, these are obsolescent. we parse them to maintain backward
+      // compatibility, but the recommended way is to set them via keywords
+      // in the LAMMPS input file. In case these flags are set in both,
+      // the input and the data file, we use the larger of the two.
 
-    } else if (strstr(line,"extra bond per atom")) {
+    } else if (strstr(line, "extra bond per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra angle per atom")) {
+      atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra angle per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra dihedral per atom")) {
+      atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra dihedral per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra improper per atom")) {
+      atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra improper per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra special per atom")) {
+      atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra special per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      force->special_extra = MAX(force->special_extra,extra_flag_value);
+      force->special_extra = MAX(force->special_extra, extra_flag_value);
 
-    // local copy of box info
-    // so can treat differently for first vs subsequent data files
+      // local copy of box info
+      // so can treat differently for first vs subsequent data files
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
       boxlo[0] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[0] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
       boxlo[1] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[1] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
       boxlo[2] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[2] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
       triclinic = 1;
       xy = utils::numeric(FLERR, words[0], false, lmp);
       xz = utils::numeric(FLERR, words[1], false, lmp);
       yz = utils::numeric(FLERR, words[2], false, lmp);
 
-    } else break;
+    } else
+      break;
   }
 
   // error check on total system size
 
-  if (atom->natoms < 0 || atom->natoms >= MAXBIGINT ||
-      atom->nellipsoids < 0 || atom->nellipsoids >= MAXBIGINT ||
-      atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
-      atom->ntris < 0 || atom->ntris >= MAXBIGINT ||
-      atom->nbodies < 0 || atom->nbodies >= MAXBIGINT ||
-      atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
-      atom->nangles < 0 || atom->nangles >= MAXBIGINT ||
-      atom->ndihedrals < 0 || atom->ndihedrals >= MAXBIGINT ||
-      atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
-    error->all(FLERR,"System in data file is too big");
+  if (atom->natoms < 0 || atom->natoms >= MAXBIGINT || atom->nellipsoids < 0 ||
+      atom->nellipsoids >= MAXBIGINT || atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
+      atom->ntris < 0 || atom->ntris >= MAXBIGINT || atom->nbodies < 0 ||
+      atom->nbodies >= MAXBIGINT || atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
+      atom->nangles < 0 || atom->nangles >= MAXBIGINT || atom->ndihedrals < 0 ||
+      atom->ndihedrals >= MAXBIGINT || atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
+    error->all(FLERR, "System in data file is too big");
 
   // check that exiting string is a valid section keyword
 
   parse_keyword(1);
-  if (!is_data_section(keyword))
-    error->all(FLERR,"Unknown identifier in data file: {}",keyword);
+  if (!is_data_section(keyword)) error->all(FLERR, "Unknown identifier in data file: {}", keyword);
 
   // error checks on header values
   // must be consistent with atom style and other header values
 
-  if ((atom->nbonds || atom->nbondtypes) &&
-      atom->avec->bonds_allow == 0)
-    error->all(FLERR,"No bonds allowed with this atom style");
-  if ((atom->nangles || atom->nangletypes) &&
-      atom->avec->angles_allow == 0)
-    error->all(FLERR,"No angles allowed with this atom style");
-  if ((atom->ndihedrals || atom->ndihedraltypes) &&
-      atom->avec->dihedrals_allow == 0)
-    error->all(FLERR,"No dihedrals allowed with this atom style");
-  if ((atom->nimpropers || atom->nimpropertypes) &&
-      atom->avec->impropers_allow == 0)
-    error->all(FLERR,"No impropers allowed with this atom style");
+  if ((atom->nbonds || atom->nbondtypes) && atom->avec->bonds_allow == 0)
+    error->all(FLERR, "No bonds allowed with this atom style");
+  if ((atom->nangles || atom->nangletypes) && atom->avec->angles_allow == 0)
+    error->all(FLERR, "No angles allowed with this atom style");
+  if ((atom->ndihedrals || atom->ndihedraltypes) && atom->avec->dihedrals_allow == 0)
+    error->all(FLERR, "No dihedrals allowed with this atom style");
+  if ((atom->nimpropers || atom->nimpropertypes) && atom->avec->impropers_allow == 0)
+    error->all(FLERR, "No impropers allowed with this atom style");
 
   if (atom->nbonds > 0 && atom->nbondtypes <= 0)
-    error->all(FLERR,"Bonds defined but no bond types");
+    error->all(FLERR, "Bonds defined but no bond types");
   if (atom->nangles > 0 && atom->nangletypes <= 0)
-    error->all(FLERR,"Angles defined but no angle types");
+    error->all(FLERR, "Angles defined but no angle types");
   if (atom->ndihedrals > 0 && atom->ndihedraltypes <= 0)
-    error->all(FLERR,"Dihedrals defined but no dihedral types");
+    error->all(FLERR, "Dihedrals defined but no dihedral types");
   if (atom->nimpropers > 0 && atom->nimpropertypes <= 0)
-    error->all(FLERR,"Impropers defined but no improper types");
+    error->all(FLERR, "Impropers defined but no improper types");
 
   if (atom->molecular == Atom::TEMPLATE) {
     if (atom->nbonds || atom->nangles || atom->ndihedrals || atom->nimpropers)
-      error->all(FLERR,"No molecule topology allowed with atom style template");
+      error->all(FLERR, "No molecule topology allowed with atom style template");
   }
 }
 
@@ -1194,17 +1346,20 @@ void ReadData::header(int firstpass)
 
 void ReadData::atoms()
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  if (me == 0) utils::logmesg(lmp,"  reading atoms ...\n");
+  if (me == 0) utils::logmesg(lmp, "  reading atoms ...\n");
 
   bigint nread = 0;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_atoms(nchunk,buffer,id_offset,mol_offset,toffset,shiftflag,shift);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+      error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
+    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, shiftflag, shift, tlabelflag,
+                     lmap->lmap2lmap.atom);
     nread += nchunk;
   }
 
@@ -1214,27 +1369,29 @@ void ReadData::atoms()
 
   if (comm->me == 0) {
     if (atom->reset_image_flag[0])
-      error->warning(FLERR,"Non-zero imageflag(s) in x direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in x direction for "
+                     "non-periodic boundary reset to zero");
     if (atom->reset_image_flag[1])
-      error->warning(FLERR,"Non-zero imageflag(s) in y direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in y direction for "
+                     "non-periodic boundary reset to zero");
     if (atom->reset_image_flag[2])
-      error->warning(FLERR,"Non-zero imageflag(s) in z direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in z direction for "
+                     "non-periodic boundary reset to zero");
   }
 
   // check that all atoms were assigned correctly
 
   bigint n = atom->nlocal;
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   bigint nassign = sum - (atom->natoms - natoms);
 
-  if (me == 0) utils::logmesg(lmp,"  {} atoms\n",nassign);
+  if (me == 0) utils::logmesg(lmp, "  {} atoms\n", nassign);
 
-  if (sum != atom->natoms)
-    error->all(FLERR,"Did not assign all atoms correctly");
+  if (sum != atom->natoms) error->all(FLERR, "Did not assign all atoms correctly");
 
   // check that atom IDs are valid
 
@@ -1259,9 +1416,9 @@ void ReadData::atoms()
 
 void ReadData::velocities()
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  if (me == 0) utils::logmesg(lmp,"  reading velocities ...\n");
+  if (me == 0) utils::logmesg(lmp, "  reading velocities ...\n");
 
   int mapflag = 0;
   if (atom->map_style == Atom::MAP_NONE) {
@@ -1273,10 +1430,10 @@ void ReadData::velocities()
   bigint nread = 0;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_vels(nchunk,buffer,id_offset);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    atom->data_vels(nchunk, buffer, id_offset);
     nread += nchunk;
   }
 
@@ -1285,7 +1442,7 @@ void ReadData::velocities()
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0) utils::logmesg(lmp,"  {} velocities\n",natoms);
+  if (me == 0) utils::logmesg(lmp, "  {} velocities\n", natoms);
 }
 
 /* ----------------------------------------------------------------------
@@ -1294,11 +1451,13 @@ void ReadData::velocities()
 
 void ReadData::bonds(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning bonds ...\n");
-    else utils::logmesg(lmp,"  reading bonds ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning bonds ...\n");
+    else
+      utils::logmesg(lmp, "  reading bonds ...\n");
   }
 
   // allocate count if firstpass
@@ -1306,8 +1465,8 @@ void ReadData::bonds(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process bonds
@@ -1315,10 +1474,14 @@ void ReadData::bonds(int firstpass)
   bigint nread = 0;
 
   while (nread < nbonds) {
-    nchunk = MIN(nbonds-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_bonds(nchunk,buffer,count,id_offset,boffset);
+    nchunk = MIN(nbonds - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (blabelflag && !lmap->is_complete(Atom::BOND))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_bonds(nchunk, buffer, count, id_offset, boffset, blabelflag, lmap->lmap2lmap.bond);
     nread += nchunk;
   }
 
@@ -1328,19 +1491,20 @@ void ReadData::bonds(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_bond_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max bonds/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max bonds/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->bond_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many bonds per atom");
-    } else atom->bond_per_atom = maxall;
+    } else
+      atom->bond_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1351,15 +1515,13 @@ void ReadData::bonds(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_bond[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 2;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} bonds\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} bonds\n", sum / factor);
 
-  if (sum != factor*nbonds)
-    error->all(FLERR,"Bonds assigned incorrectly");
+  if (sum != factor * nbonds) error->all(FLERR, "Bonds assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1368,11 +1530,13 @@ void ReadData::bonds(int firstpass)
 
 void ReadData::angles(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning angles ...\n");
-    else utils::logmesg(lmp,"  reading angles ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning angles ...\n");
+    else
+      utils::logmesg(lmp, "  reading angles ...\n");
   }
 
   // allocate count if firstpass
@@ -1380,8 +1544,8 @@ void ReadData::angles(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process angles
@@ -1389,10 +1553,14 @@ void ReadData::angles(int firstpass)
   bigint nread = 0;
 
   while (nread < nangles) {
-    nchunk = MIN(nangles-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_angles(nchunk,buffer,count,id_offset,aoffset);
+    nchunk = MIN(nangles - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (alabelflag && !lmap->is_complete(Atom::ANGLE))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_angles(nchunk, buffer, count, id_offset, aoffset, alabelflag, lmap->lmap2lmap.angle);
     nread += nchunk;
   }
 
@@ -1402,19 +1570,20 @@ void ReadData::angles(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_angle_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max angles/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max angles/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->angle_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many angles per atom");
-    } else atom->angle_per_atom = maxall;
+    } else
+      atom->angle_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1425,15 +1594,13 @@ void ReadData::angles(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_angle[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 3;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} angles\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} angles\n", sum / factor);
 
-  if (sum != factor*nangles)
-    error->all(FLERR,"Angles assigned incorrectly");
+  if (sum != factor * nangles) error->all(FLERR, "Angles assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1442,11 +1609,13 @@ void ReadData::angles(int firstpass)
 
 void ReadData::dihedrals(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning dihedrals ...\n");
-    else utils::logmesg(lmp,"  reading dihedrals ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning dihedrals ...\n");
+    else
+      utils::logmesg(lmp, "  reading dihedrals ...\n");
   }
 
   // allocate count if firstpass
@@ -1454,8 +1623,8 @@ void ReadData::dihedrals(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process dihedrals
@@ -1463,10 +1632,15 @@ void ReadData::dihedrals(int firstpass)
   bigint nread = 0;
 
   while (nread < ndihedrals) {
-    nchunk = MIN(ndihedrals-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_dihedrals(nchunk,buffer,count,id_offset,doffset);
+    nchunk = MIN(ndihedrals - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_dihedrals(nchunk, buffer, count, id_offset, doffset, dlabelflag,
+                         lmap->lmap2lmap.dihedral);
     nread += nchunk;
   }
 
@@ -1476,19 +1650,20 @@ void ReadData::dihedrals(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_dihedral_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max dihedrals/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max dihedrals/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->dihedral_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many dihedrals per atom");
-    } else atom->dihedral_per_atom = maxall;
+    } else
+      atom->dihedral_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1499,15 +1674,13 @@ void ReadData::dihedrals(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_dihedral[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 4;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} dihedrals\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} dihedrals\n", sum / factor);
 
-  if (sum != factor*ndihedrals)
-    error->all(FLERR,"Dihedrals assigned incorrectly");
+  if (sum != factor * ndihedrals) error->all(FLERR, "Dihedrals assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1516,11 +1689,13 @@ void ReadData::dihedrals(int firstpass)
 
 void ReadData::impropers(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning impropers ...\n");
-    else utils::logmesg(lmp,"  reading impropers ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning impropers ...\n");
+    else
+      utils::logmesg(lmp, "  reading impropers ...\n");
   }
 
   // allocate count if firstpass
@@ -1528,8 +1703,8 @@ void ReadData::impropers(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process impropers
@@ -1537,10 +1712,15 @@ void ReadData::impropers(int firstpass)
   bigint nread = 0;
 
   while (nread < nimpropers) {
-    nchunk = MIN(nimpropers-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_impropers(nchunk,buffer,count,id_offset,ioffset);
+    nchunk = MIN(nimpropers - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_impropers(nchunk, buffer, count, id_offset, ioffset, ilabelflag,
+                         lmap->lmap2lmap.improper);
     nread += nchunk;
   }
 
@@ -1550,19 +1730,18 @@ void ReadData::impropers(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_improper_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max impropers/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max impropers/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->improper_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
-                   "too many impropers per atom");
-    } else atom->improper_per_atom = maxall;
+        error->all(FLERR, "Subsequent read data induced too many impropers per atom");
+    } else
+      atom->improper_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1573,15 +1752,13 @@ void ReadData::impropers(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_improper[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 4;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} impropers\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} impropers\n", sum / factor);
 
-  if (sum != factor*nimpropers)
-    error->all(FLERR,"Impropers assigned incorrectly");
+  if (sum != factor * nimpropers) error->all(FLERR, "Impropers assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1591,7 +1768,7 @@ void ReadData::impropers(int firstpass)
 
 void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   int mapflag = 0;
   if (atom->map_style == Atom::MAP_NONE) {
@@ -1604,10 +1781,10 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
   bigint natoms = nbonus;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_bonus(nchunk,buffer,ptr,id_offset);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    atom->data_bonus(nchunk, buffer, ptr, id_offset);
     nread += nchunk;
   }
 
@@ -1616,8 +1793,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} {}\n",natoms,type);
+  if (me == 0) utils::logmesg(lmp, "  {} {}\n", natoms, type);
 }
 
 /* ----------------------------------------------------------------------
@@ -1629,7 +1805,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 
 void ReadData::bodies(int firstpass, AtomVec *ptr)
 {
-  int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody;
+  int m, nchunk, nline, nmax, ninteger, ndouble, nword, ncount, onebody;
   char *eof;
 
   int mapflag = 0;
@@ -1646,18 +1822,20 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
   bigint nblocks = nbodies;
 
   while (nread < nblocks) {
-    if (nblocks-nread > CHUNK) nmax = CHUNK;
-    else nmax = nblocks-nread;
+    if (nblocks - nread > CHUNK)
+      nmax = CHUNK;
+    else
+      nmax = nblocks - nread;
 
     if (me == 0) {
       nchunk = 0;
       nline = 0;
       m = 0;
 
-      while (nchunk < nmax && nline <= CHUNK-MAXBODY) {
-        eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
+      while (nchunk < nmax && nline <= CHUNK - MAXBODY) {
+        eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
         const char *buf = &buffer[m];
-        if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+        if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
         try {
           auto values = ValueTokenizer(utils::trim_comment(buf));
           tagint tagdata = values.next_tagint() + id_offset;
@@ -1667,12 +1845,11 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
             throw TokenizerException("Invalid atom ID in body header", utils::trim(buf));
           if (ninteger < 0)
             throw TokenizerException("Invalid number of integers", utils::trim(buf));
-          if (ndouble < 0)
-            throw TokenizerException("Invalid number of doubles", utils::trim(buf));
+          if (ndouble < 0) throw TokenizerException("Invalid number of doubles", utils::trim(buf));
           if (values.has_next())
             throw TokenizerException("Too many tokens in body header", utils::trim(buf));
         } catch (TokenizerException &e) {
-          error->one(FLERR,std::string(e.what()) + " while reading Bodies section of data file");
+          error->one(FLERR, std::string(e.what()) + " while reading Bodies section of data file");
         }
         m += strlen(buf);
 
@@ -1683,48 +1860,44 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
 
         nword = 0;
         while (nword < ninteger) {
-          eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
-          if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+          eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
+          if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
           ncount = utils::trim_and_count_words(&buffer[m]);
-          if (ncount == 0)
-            error->one(FLERR,"Too few values in body lines in data file");
+          if (ncount == 0) error->one(FLERR, "Too few values in body lines in data file");
           nword += ncount;
           m += strlen(&buffer[m]);
           onebody++;
         }
-        if (nword > ninteger)
-          error->one(FLERR,"Too many values in body lines in data file");
+        if (nword > ninteger) error->one(FLERR, "Too many values in body lines in data file");
 
         nword = 0;
         while (nword < ndouble) {
-          eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
-          if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+          eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
+          if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
           ncount = utils::trim_and_count_words(&buffer[m]);
-          if (ncount == 0)
-            error->one(FLERR,"Too few values in body lines in data file");
+          if (ncount == 0) error->one(FLERR, "Too few values in body lines in data file");
           nword += ncount;
           m += strlen(&buffer[m]);
           onebody++;
         }
-        if (nword > ndouble)
-          error->one(FLERR,"Too many values in body lines in data file");
+        if (nword > ndouble) error->one(FLERR, "Too many values in body lines in data file");
 
-        if (onebody+1 > MAXBODY)
-          error->one(FLERR,"Too many lines in one body in data file - boost MAXBODY");
+        if (onebody + 1 > MAXBODY)
+          error->one(FLERR, "Too many lines in one body in data file - boost MAXBODY");
 
         nchunk++;
-        nline += onebody+1;
+        nline += onebody + 1;
       }
 
-      if (buffer[m-1] != '\n') strcpy(&buffer[m++],"\n");
+      if (buffer[m - 1] != '\n') strcpy(&buffer[m++], "\n");
       m++;
     }
 
-    MPI_Bcast(&nchunk,1,MPI_INT,0,world);
-    MPI_Bcast(&m,1,MPI_INT,0,world);
-    MPI_Bcast(buffer,m,MPI_CHAR,0,world);
+    MPI_Bcast(&nchunk, 1, MPI_INT, 0, world);
+    MPI_Bcast(&m, 1, MPI_INT, 0, world);
+    MPI_Bcast(buffer, m, MPI_CHAR, 0, world);
 
-    if (firstpass) atom->data_bodies(nchunk,buffer,ptr,id_offset);
+    if (firstpass) atom->data_bodies(nchunk, buffer, ptr, id_offset);
     nread += nchunk;
   }
 
@@ -1733,25 +1906,27 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0 && firstpass)
-    utils::logmesg(lmp,"  {} bodies\n",nblocks);
+  if (me == 0 && firstpass) utils::logmesg(lmp, "  {} bodies\n", nblocks);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ReadData::mass()
 {
+  settypeflag = 1;
   char *next;
-  auto buf = new char[ntypes*MAXLINE];
+  auto buf = new char[ntypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    atom->set_mass(FLERR,buf,toffset);
+    atom->set_mass(FLERR, buf, toffset, tlabelflag, lmap->lmap2lmap.atom);
     buf = next + 1;
   }
   delete[] original;
@@ -1762,19 +1937,21 @@ void ReadData::mass()
 void ReadData::paircoeffs()
 {
   char *next;
-  auto buf = new char[ntypes*MAXLINE];
+  auto buf = new char[ntypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    parse_coeffs(buf,nullptr,1,2,toffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-    force->pair->coeff(ncoeffarg,coeffarg);
+    parse_coeffs(buf, nullptr, 1, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in PairCoeffs section");
+    force->pair->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1784,24 +1961,28 @@ void ReadData::paircoeffs()
 
 void ReadData::pairIJcoeffs()
 {
-  int i,j;
+  int i, j;
   char *next;
 
-  int nsq = ntypes * (ntypes+1) / 2;
+  int nsq = ntypes * (ntypes + 1) / 2;
   auto buf = new char[nsq * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nsq,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nsq, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (i = 0; i < ntypes; i++)
     for (j = i; j < ntypes; j++) {
-      next = strchr(buf,'\n');
+      next = strchr(buf, '\n');
       *next = '\0';
-      parse_coeffs(buf,nullptr,0,2,toffset);
-      if (ncoeffarg == 0)
-        error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-      force->pair->coeff(ncoeffarg,coeffarg);
+      parse_coeffs(buf, nullptr, 0, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
+      if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in PairCoeffs section");
+      force->pair->coeff(ncoeffarg, coeffarg);
       buf = next + 1;
     }
   delete[] original;
@@ -1814,19 +1995,23 @@ void ReadData::bondcoeffs()
   if (!nbondtypes) return;
 
   char *next;
-  auto buf = new char[nbondtypes*MAXLINE];
+  auto buf = new char[nbondtypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nbondtypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nbondtypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (blabelflag && !lmap->is_complete(Atom::BOND))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nbondtypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    parse_coeffs(buf,nullptr,0,1,boffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in BondCoeffs section");
-    force->bond->coeff(ncoeffarg,coeffarg);
+    parse_coeffs(buf, nullptr, 0, 1, boffset, blabelflag, lmap->lmap2lmap.bond);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in BondCoeffs section");
+    force->bond->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1839,21 +2024,30 @@ void ReadData::anglecoeffs(int which)
   if (!nangletypes) return;
 
   char *next;
-  auto buf = new char[nangletypes*MAXLINE];
+  auto buf = new char[nangletypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nangletypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nangletypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (alabelflag && !lmap->is_complete(Atom::ANGLE))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nangletypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset);
-    else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
-    else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
-    else if (which == 3) parse_coeffs(buf,"ub",0,1,aoffset);
-    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
-    force->angle->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 1)
+      parse_coeffs(buf, "bb", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 2)
+      parse_coeffs(buf, "ba", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 3)
+      parse_coeffs(buf, "ub", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in AngleCoeffs section");
+    force->angle->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1866,24 +2060,34 @@ void ReadData::dihedralcoeffs(int which)
   if (!ndihedraltypes) return;
 
   char *next;
-  auto buf = new char[ndihedraltypes*MAXLINE];
+  auto buf = new char[ndihedraltypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ndihedraltypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ndihedraltypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ndihedraltypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,doffset);
-    else if (which == 1) parse_coeffs(buf,"mbt",0,1,doffset);
-    else if (which == 2) parse_coeffs(buf,"ebt",0,1,doffset);
-    else if (which == 3) parse_coeffs(buf,"at",0,1,doffset);
-    else if (which == 4) parse_coeffs(buf,"aat",0,1,doffset);
-    else if (which == 5) parse_coeffs(buf,"bb13",0,1,doffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in DihedralCoeffs section");
-    force->dihedral->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 1)
+      parse_coeffs(buf, "mbt", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 2)
+      parse_coeffs(buf, "ebt", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 3)
+      parse_coeffs(buf, "at", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 4)
+      parse_coeffs(buf, "aat", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 5)
+      parse_coeffs(buf, "bb13", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in DihedralCoeffs section");
+    force->dihedral->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1896,24 +2100,121 @@ void ReadData::impropercoeffs(int which)
   if (!nimpropertypes) return;
 
   char *next;
-  auto buf = new char[nimpropertypes*MAXLINE];
+  auto buf = new char[nimpropertypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nimpropertypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nimpropertypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nimpropertypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,ioffset);
-    else if (which == 1) parse_coeffs(buf,"aa",0,1,ioffset);
-    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section");
-    force->improper->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, ioffset, ilabelflag, lmap->lmap2lmap.improper);
+    else if (which == 1)
+      parse_coeffs(buf, "aa", 0, 1, ioffset, ilabelflag, lmap->lmap2lmap.improper);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in ImproperCoeffs section");
+    force->improper->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void ReadData::typelabels(int mode)
+{
+  if (settypeflag) error->all(FLERR, "Must read Type Labels before any section involving types");
+
+  int lntypes = 0;
+  std::vector<std::string> *labels;
+  std::unordered_map<std::string, int> *labels_map;
+  if (me == 0)
+    utils::logmesg(lmp, "  reading {} labelmap ...\n", utils::lowercase(labeltypes[mode]));
+
+  switch (mode) {
+    case Atom::ATOM:
+      lntypes = lmap->natomtypes;
+      labels = &lmap->typelabel;
+      labels_map = &lmap->typelabel_map;
+      break;
+    case Atom::BOND:
+      lntypes = lmap->nbondtypes;
+      labels = &lmap->btypelabel;
+      labels_map = &lmap->btypelabel_map;
+      break;
+    case Atom::ANGLE:
+      lntypes = lmap->nangletypes;
+      labels = &lmap->atypelabel;
+      labels_map = &lmap->atypelabel_map;
+      break;
+    case Atom::DIHEDRAL:
+      lntypes = lmap->ndihedraltypes;
+      labels = &lmap->dtypelabel;
+      labels_map = &lmap->dtypelabel_map;
+      break;
+    case Atom::IMPROPER:
+      lntypes = lmap->nimpropertypes;
+      labels = &lmap->itypelabel;
+      labels_map = &lmap->itypelabel_map;
+      break;
+  }
+
+  if (lntypes == 0) return;
+
+  if (!atom->labelmapflag) atom->add_label_map();
+
+  char *buf = new char[lntypes * MAXLINE];
+  int eof = utils::read_lines_from_file(fp, lntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  char *original = buf;
+  char *next;
+  for (int i = 0; i < lntypes; i++) {
+    next = strchr(buf, '\n');
+    *next = '\0';
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 2)
+      error->all(FLERR, "Invalid format in section: {} Type Labels: {}", labeltypes[mode], buf);
+    values[1] = utils::utf8_subst(values[1]);
+    if (utils::is_type(values[1]) != 1) error->all(FLERR, "Invalid type label {}", values[1]);
+    int itype = utils::inumeric(FLERR, values[0], false, lmp);
+    if ((itype < 1) || (itype > lntypes))
+      error->all(FLERR, "Invalid type {} in section: {} Type Labels: {}", labeltypes[mode], buf);
+
+    (*labels)[itype - 1] = values[1];
+    (*labels_map)[values[1]] = itype;
+    buf = next + 1;
+  }
+  delete[] original;
+
+  for (int i = 0; i < lntypes; ++i) {
+    if ((*labels)[i].empty())
+      error->all(FLERR, "{} Type Labels map is incomplete", labeltypes[mode]);
+  }
+  if ((int) (*labels_map).size() != lntypes)
+    error->all(FLERR, "{} Type Labels map is incomplete", labeltypes[mode]);
+
+  // merge this read_data label map to atom class
+  // determine mapping to let labels override numeric types
+  // valid operations for first or subsequent data files
+
+  atom->lmap->merge_lmap(lmap, mode);
+  lmap->create_lmap2lmap(atom->lmap, mode);
+}
+
 /* ----------------------------------------------------------------------
    read fix section, pass lines to fix to process
    n = index of fix
@@ -1921,16 +2222,16 @@ void ReadData::impropercoeffs(int which)
 
 void ReadData::fix(Fix *ifix, char *keyword)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   bigint nline = ifix->read_data_skip_lines(keyword);
 
   bigint nread = 0;
   while (nread < nline) {
-    nchunk = MIN(nline-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file while reading section {}",keyword);
-    ifix->read_data_section(keyword,nchunk,buffer,id_offset);
+    nchunk = MIN(nline - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file while reading section {}", keyword);
+    ifix->read_data_section(keyword, nchunk, buffer, id_offset);
     nread += nchunk;
   }
 }
@@ -1943,10 +2244,10 @@ void ReadData::fix(Fix *ifix, char *keyword)
 int ReadData::reallocate(int **pcount, int cmax, int amax)
 {
   int *count = *pcount;
-  memory->grow(count,amax+1,"read_data:count");
+  memory->grow(count, amax + 1, "read_data:count");
   for (int i = cmax; i <= amax; i++) count[i] = 0;
   *pcount = count;
-  return amax+1;
+  return amax + 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -1959,11 +2260,11 @@ void ReadData::open(const std::string &file)
   if (platform::has_compress_extension(file)) {
     compressed = 1;
     fp = platform::compressed_read(file);
-    if (!fp) error->one(FLERR,"Cannot open compressed file {}", file);
+    if (!fp) error->one(FLERR, "Cannot open compressed file {}", file);
   } else {
     compressed = 0;
-    fp = fopen(file.c_str(),"r");
-    if (!fp) error->one(FLERR,"Cannot open file {}: {}", file, utils::getsyserror());
+    fp = fopen(file.c_str(), "r");
+    if (!fp) error->one(FLERR, "Cannot open file {}: {}", file, utils::getsyserror());
   }
 }
 
@@ -1987,15 +2288,16 @@ void ReadData::parse_keyword(int first)
 
   if (me == 0) {
     if (!first) {
-      if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) eof = 1;
+      if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr) eof = 1;
     }
     while (eof == 0 && done == 0) {
-      int blank = strspn(line," \t\n\r");
-      if ((blank == (int)strlen(line)) || (line[blank] == '#')) {
-        if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) eof = 1;
-      } else done = 1;
+      int blank = strspn(line, " \t\n\r");
+      if ((blank == (int) strlen(line)) || (line[blank] == '#')) {
+        if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr) eof = 1;
+      } else
+        done = 1;
     }
-    if (utils::fgets_trunc(buffer,MAXLINE,fp) == nullptr) {
+    if (utils::fgets_trunc(buffer, MAXLINE, fp) == nullptr) {
       eof = 1;
       buffer[0] = '\0';
     }
@@ -2003,7 +2305,7 @@ void ReadData::parse_keyword(int first)
 
   // if eof, set keyword empty and return
 
-  MPI_Bcast(&eof,1,MPI_INT,0,world);
+  MPI_Bcast(&eof, 1, MPI_INT, 0, world);
   if (eof) {
     keyword[0] = '\0';
     return;
@@ -2013,30 +2315,30 @@ void ReadData::parse_keyword(int first)
 
   int n;
   if (me == 0) n = strlen(line) + 1;
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
+  MPI_Bcast(&n, 1, MPI_INT, 0, world);
+  MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
   // store optional "style" following comment char '#' after keyword
 
   char *ptr;
-  if ((ptr = strchr(line,'#'))) {
+  if ((ptr = strchr(line, '#'))) {
     *ptr++ = '\0';
     while (*ptr == ' ' || *ptr == '\t') ptr++;
     int stop = strlen(ptr) - 1;
-    while (ptr[stop] == ' ' || ptr[stop] == '\t'
-           || ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
-    ptr[stop+1] = '\0';
-    strcpy(style,ptr);
-  } else style[0] = '\0';
+    while (ptr[stop] == ' ' || ptr[stop] == '\t' || ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
+    ptr[stop + 1] = '\0';
+    strcpy(style, ptr);
+  } else
+    style[0] = '\0';
 
   // copy non-whitespace portion of line into keyword
 
-  int start = strspn(line," \t\n\r");
+  int start = strspn(line, " \t\n\r");
   int stop = strlen(line) - 1;
-  while (line[stop] == ' ' || line[stop] == '\t'
-         || line[stop] == '\n' || line[stop] == '\r') stop--;
-  line[stop+1] = '\0';
-  strcpy(keyword,&line[start]);
+  while (line[stop] == ' ' || line[stop] == '\t' || line[stop] == '\n' || line[stop] == '\r')
+    stop--;
+  line[stop + 1] = '\0';
+  strcpy(keyword, &line[start]);
 }
 
 /* ----------------------------------------------------------------------
@@ -2049,8 +2351,8 @@ void ReadData::skip_lines(bigint n)
   if (me) return;
   if (n <= 0) return;
   char *eof = nullptr;
-  for (bigint i = 0; i < n; i++) eof = utils::fgets_trunc(line,MAXLINE,fp);
-  if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+  for (bigint i = 0; i < n; i++) eof = utils::fgets_trunc(line, MAXLINE, fp);
+  if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
 }
 
 /* ----------------------------------------------------------------------
@@ -2062,32 +2364,34 @@ void ReadData::skip_lines(bigint n)
      else add addstr before 2nd word
    if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2"
    if noffset, add offset to first noffset args, which are atom/bond/etc types
+   if labelflag, use ilabel to find the correct remapping of numeric type
 ------------------------------------------------------------------------- */
 
-void ReadData::parse_coeffs(char *line, const char *addstr,
-                            int dupflag, int noffset, int offset)
+void ReadData::parse_coeffs(char *line, const char *addstr, int dupflag, int noffset, int offset,
+                            int labelmode, int *ilabel)
 {
+  settypeflag = 1;
   char *ptr;
-  if ((ptr = strchr(line,'#'))) *ptr = '\0';
+  if ((ptr = strchr(line, '#'))) *ptr = '\0';
 
   ncoeffarg = 0;
   char *word = line;
-  char *end = line + strlen(line)+1;
+  char *end = line + strlen(line) + 1;
 
   while (word < end) {
-    word += strspn(word," \t\r\n\f");
-    word[strcspn(word," \t\r\n\f")] = '\0';
+    word += strspn(word, " \t\r\n\f");
+    word[strcspn(word, " \t\r\n\f")] = '\0';
     if (strlen(word) == 0) break;
     if (ncoeffarg == maxcoeffarg) {
       maxcoeffarg += DELTA;
-      coeffarg = (char **)
-        memory->srealloc(coeffarg,maxcoeffarg*sizeof(char *),"read_data:coeffarg");
+      coeffarg =
+          (char **) memory->srealloc(coeffarg, maxcoeffarg * sizeof(char *), "read_data:coeffarg");
     }
     if (addstr && ncoeffarg == 1 && !islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
     coeffarg[ncoeffarg++] = word;
     if (addstr && ncoeffarg == 2 && islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
     if (dupflag && ncoeffarg == 1) coeffarg[ncoeffarg++] = word;
-    word += strlen(word)+1;
+    word += strlen(word) + 1;
   }
 
   // to avoid segfaults on empty lines
@@ -2095,12 +2399,14 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
   if (ncoeffarg == 0) return;
 
   if (noffset) {
-    int value = utils::inumeric(FLERR,coeffarg[0],false,lmp);
-    sprintf(argoffset1,"%d",value+offset);
+    int value = utils::inumeric(FLERR, coeffarg[0], false, lmp);
+    if (labelmode) value = ilabel[value - 1];
+    sprintf(argoffset1, "%d", value + offset);
     coeffarg[0] = argoffset1;
     if (noffset == 2) {
-      value = utils::inumeric(FLERR,coeffarg[1],false,lmp);
-      sprintf(argoffset2,"%d",value+offset);
+      value = utils::inumeric(FLERR, coeffarg[1], false, lmp);
+      if (labelmode) value = ilabel[value - 1];
+      sprintf(argoffset2, "%d", value + offset);
       coeffarg[1] = argoffset2;
     }
   }
@@ -2114,7 +2420,7 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
 
 int ReadData::style_match(const char *one, const char *two)
 {
-  int i,delta,len,len1,len2;
+  int i, delta, len, len1, len2;
 
   if ((one == nullptr) || (two == nullptr)) return 1;
 
@@ -2124,11 +2430,11 @@ int ReadData::style_match(const char *one, const char *two)
   for (i = 0; suffixes[i] != nullptr; i++) {
     len = strlen(suffixes[i]);
     if ((delta = len1 - len) > 0)
-      if (strcmp(one+delta,suffixes[i]) == 0) len1 = delta;
+      if (strcmp(one + delta, suffixes[i]) == 0) len1 = delta;
     if ((delta = len2 - len) > 0)
-      if (strcmp(two+delta,suffixes[i]) == 0) len2 = delta;
+      if (strcmp(two + delta, suffixes[i]) == 0) len2 = delta;
   }
 
-  if ((len1 == 0) || (len1 == len2) || (strncmp(one,two,len1) == 0)) return 1;
+  if ((len1 == 0) || (len1 == len2) || (strncmp(one, two, len1) == 0)) return 1;
   return 0;
 }
diff --git a/src/read_data.h b/src/read_data.h
index 5002894019..aef35f99a1 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -44,8 +44,7 @@ class ReadData : public Command {
   int nlocal_previous;
   bigint natoms;
   bigint nbonds, nangles, ndihedrals, nimpropers;
-  int ntypes;
-  int nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
+  int ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
 
   bigint nellipsoids;
   class AtomVecEllipsoid *avec_ellipsoid;
@@ -56,6 +55,10 @@ class ReadData : public Command {
   bigint nbodies;
   class AtomVecBody *avec_body;
 
+  // type labels
+
+  class LabelMap *lmap;
+
   // box info
 
   double boxlo[3], boxhi[3];
@@ -64,7 +67,8 @@ class ReadData : public Command {
 
   // optional args
 
-  int addflag, offsetflag, shiftflag, coeffflag;
+  int addflag, offsetflag, shiftflag, coeffflag, settypeflag;
+  int tlabelflag, blabelflag, alabelflag, dlabelflag, ilabelflag;
   tagint addvalue;
   int toffset, boffset, aoffset, doffset, ioffset;
   double shift[3];
@@ -85,7 +89,7 @@ class ReadData : public Command {
   void header(int);
   void parse_keyword(int);
   void skip_lines(bigint);
-  void parse_coeffs(char *, const char *, int, int, int);
+  void parse_coeffs(char *, const char *, int, int, int, int, int *);
   int style_match(const char *, const char *);
 
   void atoms();
@@ -107,6 +111,7 @@ class ReadData : public Command {
   void anglecoeffs(int);
   void dihedralcoeffs(int);
   void impropercoeffs(int);
+  void typelabels(int);
 
   void fix(Fix *, char *);
 };
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index ec44039334..98f594ac5c 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -27,6 +27,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -450,7 +451,7 @@ void ReadRestart::command(int narg, char **arg)
     if (nextra) {
       memory->destroy(atom->extra);
       memory->create(atom->extra,atom->nmax,nextra,"atom:extra");
-      auto fix = dynamic_cast<FixReadRestart *>( modify->get_fix_by_id("_read_restart"));
+      auto fix = dynamic_cast<FixReadRestart *>(modify->get_fix_by_id("_read_restart"));
       int *count = fix->count;
       double **extra = fix->extra;
       double **atom_extra = atom->extra;
@@ -893,6 +894,11 @@ void ReadRestart::type_arrays()
       atom->set_mass(mass);
       delete[] mass;
 
+    } else if (flag == LABELMAP) {
+      read_int();
+      atom->add_label_map();
+      atom->lmap->read_restart(fp);
+
     } else error->all(FLERR,
                       "Invalid flag in type arrays section of restart file");
 
diff --git a/src/region.cpp b/src/region.cpp
index d63fe25017..1f328df155 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -322,7 +322,7 @@ void Region::options(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "lattice") == 0)
         scaleflag = 1;
       else
-        error->all(FLERR, "Illegal region units: {}", arg[iarg+1]);
+        error->all(FLERR, "Illegal region units: {}", arg[iarg + 1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "side") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region side", error);
@@ -331,24 +331,24 @@ void Region::options(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "out") == 0)
         interior = 0;
       else
-        error->all(FLERR, "Illegal region side: {}", arg[iarg+1]);
+        error->all(FLERR, "Illegal region side: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "move") == 0) {
       if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "region move", error);
       if (strcmp(arg[iarg + 1], "NULL") != 0) {
         if (strstr(arg[iarg + 1], "v_") != arg[iarg + 1])
-          error->all(FLERR, "Illegal region move x displacement variable: {}", arg[iarg+1]);
+          error->all(FLERR, "Illegal region move x displacement variable: {}", arg[iarg + 1]);
         xstr = utils::strdup(&arg[iarg + 1][2]);
       }
       if (strcmp(arg[iarg + 2], "NULL") != 0) {
         if (strstr(arg[iarg + 2], "v_") != arg[iarg + 2])
-          error->all(FLERR, "Illegal region move y displacement variable: {}", arg[iarg+2]);
+          error->all(FLERR, "Illegal region move y displacement variable: {}", arg[iarg + 2]);
         ystr = utils::strdup(&arg[iarg + 2][2]);
       }
       if (strcmp(arg[iarg + 3], "NULL") != 0) {
         if (strstr(arg[iarg + 3], "v_") != arg[iarg + 3])
-          error->all(FLERR, "Illegal region move z displacement variable: {}", arg[iarg+3]);
+          error->all(FLERR, "Illegal region move z displacement variable: {}", arg[iarg + 3]);
         zstr = utils::strdup(&arg[iarg + 3][2]);
       }
       moveflag = 1;
@@ -375,7 +375,8 @@ void Region::options(int narg, char **arg)
       open_faces[iface - 1] = 1;
       openflag = 1;
       iarg += 2;
-    } else error->all(FLERR, "Illegal region command argument: {}", arg[iarg]);
+    } else
+      error->all(FLERR, "Illegal region command argument: {}", arg[iarg]);
   }
 
   // error check
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index 9dd624e7be..50c5f9fc68 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -27,7 +27,7 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) :
 {
   nregion = 0;
 
-  if (narg < 5) utils::missing_cmd_args(FLERR, "region intersect", error);;
+  if (narg < 5) utils::missing_cmd_args(FLERR, "region intersect", error);
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
   if (n < 2) error->all(FLERR, "Illegal region intersect n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
diff --git a/src/region_union.cpp b/src/region_union.cpp
index ebd1197d86..c14a9ef714 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -28,7 +28,7 @@ RegUnion::RegUnion(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg),
 {
   nregion = 0;
 
-  if (narg < 5) utils::missing_cmd_args(FLERR, "region union", error);;
+  if (narg < 5) utils::missing_cmd_args(FLERR, "region union", error);
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
   if (n < 2) error->all(FLERR, "Illegal region union n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
diff --git a/src/set.cpp b/src/set.cpp
index 80c524f8a4..0131b1e16c 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -818,10 +818,10 @@ void Set::set(int keyword)
 
   // loop over selected atoms
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++) {
@@ -1153,10 +1153,10 @@ void Set::setrandom(int keyword)
 {
   int i;
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   double **x = atom->x;
   int seed = ivalue;
diff --git a/src/special.cpp b/src/special.cpp
index a7153b99d9..76091d10af 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -857,10 +857,10 @@ void Special::combine()
     utils::logmesg(lmp,"{:>6} = max # of special neighbors\n",atom->maxspecial);
 
   if (lmp->kokkos) {
-    auto  atomKK = dynamic_cast<AtomKokkos*>( atom);
+    auto  atomKK = dynamic_cast<AtomKokkos*>(atom);
     atomKK->modified(Host,SPECIAL_MASK);
     atomKK->sync(Device,SPECIAL_MASK);
-    auto  memoryKK = dynamic_cast<MemoryKokkos*>( memory);
+    auto  memoryKK = dynamic_cast<MemoryKokkos*>(memory);
     memoryKK->grow_kokkos(atomKK->k_special,atom->special,
                         atom->nmax,atom->maxspecial,"atom:special");
     atomKK->modified(Device,SPECIAL_MASK);
diff --git a/src/special.h b/src/special.h
index f344eac3ca..49be187ec4 100644
--- a/src/special.h
+++ b/src/special.h
@@ -28,7 +28,7 @@ class Special : protected Pointers {
   int me, nprocs;
   int maxall;
   int onefive_flag;
-  tagint **onetwo,**onethree,**onefour,**onefive;
+  tagint **onetwo, **onethree, **onefour, **onefive;
 
   // data used by rendezvous callback methods
 
diff --git a/src/utils.cpp b/src/utils.cpp
index aaca268174..6483997dc9 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -20,6 +20,7 @@
 #include "fix.h"
 #include "fmt/chrono.h"
 #include "input.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "text_file_reader.h"
@@ -766,6 +767,34 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
   return newarg;
 }
 
+static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Improper"};
+
+/* -------------------------------------------------------------------------
+   Expand type string to numeric string from labelmap.
+   Return copy of expanded type or null pointer.
+------------------------------------------------------------------------- */
+
+char *utils::expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp)
+{
+  if (!lmp) return nullptr;
+  if (!lmp->atom->labelmapflag) return nullptr;
+
+  const std::string typestr = utils::utf8_subst(utils::trim(str));
+  if (is_type(typestr) == 1) {
+    if (!lmp->atom->labelmapflag)
+      lmp->error->all(file, line, "{} type string {} cannot be used without a labelmap",
+                      labeltypes[mode], typestr);
+
+    int type = lmp->atom->lmap->find(typestr, mode);
+    if (type == -1)
+      lmp->error->all(file, line, "{} type string {} not found in labelmap", labeltypes[mode],
+                      typestr);
+
+    return utils::strdup(std::to_string(type));
+  } else
+    return nullptr;
+}
+
 /* ----------------------------------------------------------------------
    Make copy of string in new storage. Works like the (non-portable)
    C-style strdup() but also accepts a C++ string as argument.
@@ -1100,7 +1129,7 @@ bool utils::is_integer(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isdigit(c) || c == '-' || c == '+') continue;
     return false;
   }
@@ -1115,7 +1144,7 @@ bool utils::is_double(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isdigit(c)) continue;
     if (c == '-' || c == '+' || c == '.') continue;
     if (c == 'e' || c == 'E') continue;
@@ -1132,13 +1161,43 @@ bool utils::is_id(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isalnum(c) || (c == '_')) continue;
     return false;
   }
   return true;
 }
 
+/* ----------------------------------------------------------------------
+   Check whether string is a valid type or type label string
+------------------------------------------------------------------------- */
+
+int utils::is_type(const std::string &str)
+{
+  if (str.empty()) return -1;
+
+  bool numeric = true;
+  int nstar = 0;
+  for (const auto &c : str) {
+    if (isdigit(c)) continue;
+    if (c == '*') {
+      ++nstar;
+      continue;
+    }
+    numeric = false;
+  }
+  if (numeric && (nstar < 2)) return 0;
+
+  // TODO: the first two checks below are not really needed with this function.
+  // If a type label has at least one character that is not a digit or '*'
+  // it can be identified by this function as type label due to the check above.
+  // Whitespace and multi-byte characters are not allowed.
+  if (isdigit(str[0]) || (str[0] == '*') || (str[0] == '#')) return -1;
+  if (str.find_first_of(" \t\r\n\f") != std::string::npos) return -1;
+  if (has_utf8(utf8_subst(str))) return -1;
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
    try to find potential file as specified by name
    search current directory and the LAMMPS_POTENTIALS directory if
diff --git a/src/utils.h b/src/utils.h
index 279491e501..28f48d1ab2 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -359,6 +359,24 @@ namespace utils {
   int expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg,
                   LAMMPS *lmp);
 
+  /*! Expand type label string into its equivalent numeric type
+   *
+   *  This function checks if a given string may be a type label and
+   *  then searches the labelmap type indicated by the *mode* argument
+   *  for the corresponding numeric type.  If this is found a copy of
+   *  the numeric type string is made and returned. Otherwise a null
+   *  pointer is returned.
+   *  If a string is returned, the calling code must free it with delete[].
+   *
+   * \param file  name of source file for error message
+   * \param line  line number in source file for error message
+   * \param str   type string to be expanded
+   * \param mode  select labelmap using constants from Atom class
+   * \param lmp   pointer to top-level LAMMPS class instance
+   * \return      pointer to expanded string or null pointer */
+
+  char *expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp);
+
   /*! Make C-style copy of string in new storage
    *
    * This allocates a storage buffer and copies the C-style or
@@ -544,6 +562,19 @@ namespace utils {
 
   bool is_id(const std::string &str);
 
+  /*! Check if string is a valid type label, or numeric type, or numeric type range.
+   * Numeric type or type range may only contain digits or the '*' character.
+   * Type label strings may not contain a digit, or a '*', or a '#' character as the
+   * first character to distinguish them from comments and numeric types or type ranges.
+   * They also may not contain any whitespace. If the string is a valid numeric type
+   * or type range the function returns 0, if it is a valid type label the function
+   * returns 1, otherwise it returns -1.
+   *
+   * \param str string that should be checked
+   * \return 0, 1, or -1, depending on whether the string is valid numeric type, valid type label or neither, respectively */
+
+  int is_type(const std::string &str);
+
   /*! Determine full path of potential file. If file is not found in current directory,
    *  search directories listed in LAMMPS_POTENTIALS environment variable
    *
diff --git a/src/variable.cpp b/src/variable.cpp
index da90e8a66f..83280bcc67 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -24,6 +24,7 @@
 #include "group.h"
 #include "info.h"
 #include "input.h"
+#include "label_map.h"
 #include "library.h"
 #include "lmppython.h"
 #include "math_const.h"
@@ -1961,7 +1962,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         } else print_var_error(FLERR,"Mismatched variable in variable formula",ivar);
 
       // ----------------
-      // math/group/special function or atom value/vector or
+      // math/group/special/labelmap function or atom value/vector or
       // constant or thermo keyword
       // ----------------
 
@@ -3946,12 +3947,14 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 &&
       strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_active") != 0 &&
       strcmp(word,"is_defined") != 0 && strcmp(word,"is_available") != 0 && strcmp(word,"is_file") != 0 &&
-      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0)
+      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0)
     return 0;
 
   // parse contents for comma-separated args
   // narg = number of args, args = strings between commas
 
+  std::string contents_copy(contents); // for label2type
+
   char *args[MAXFUNCARG];
   int narg = parse_args(contents,args);
 
@@ -4374,6 +4377,47 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       newtree->value = value;
       treestack[ntreestack++] = newtree;
     } else argstack[nargstack++] = value;
+
+  } else if (strcmp(word,"label2type") == 0) {
+    if (!atom->labelmapflag)
+      print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar);
+
+    auto pos = contents_copy.find_first_of(',');
+    if (pos == std::string::npos)
+      print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula",
+                                       contents_copy), ivar);
+    std::string typestr = contents_copy.substr(pos+1);
+    std::string kind = contents_copy.substr(0, pos);
+
+    int value = -1;
+    if (kind == "atom") {
+      value = atom->lmap->find(typestr,Atom::ATOM);
+    } else if (kind == "bond") {
+      value = atom->lmap->find(typestr,Atom::BOND);
+    } else if (kind == "angle") {
+      value = atom->lmap->find(typestr,Atom::ANGLE);
+    } else if (kind == "dihedral") {
+      value = atom->lmap->find(typestr,Atom::DIHEDRAL);
+    } else if (kind == "improper") {
+      value = atom->lmap->find(typestr,Atom::IMPROPER);
+    } else {
+      print_var_error(FLERR, fmt::format("Invalid type kind {} in variable formula",kind), ivar);
+    }
+
+    if (value == -1)
+      print_var_error(FLERR, fmt::format("Invalid {} type label {} in variable formula",
+                                         kind, typestr), ivar);
+
+    // save value in tree or on argstack
+
+    if (tree) {
+      Tree *newtree = new Tree();
+      newtree->type = VALUE;
+      newtree->value = value;
+      newtree->first = newtree->second = nullptr;
+      newtree->nextra = 0;
+      treestack[ntreestack++] = newtree;
+    } else argstack[nargstack++] = value;
   }
 
   // delete stored args
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index f71cab0fdd..9dfdeb5141 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -41,7 +41,7 @@ void WriteCoeff::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR, "Write_coeff command before simulation box is defined");
 
-  if (narg != 1) error->all(FLERR, "Illegal write_coeff command");
+  if (narg != 1) utils::missing_cmd_args(FLERR, "write_coeff", error);
 
   char *file = utils::strdup(fmt::format("{}.tmp", arg[0]));
 
@@ -167,6 +167,5 @@ void WriteCoeff::command(int narg, char **arg)
     fclose(two);
     platform::unlink(file);
   }
-
   delete[] file;
 }
diff --git a/src/write_data.cpp b/src/write_data.cpp
index c2c59fd046..2bc3a21627 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -25,6 +25,7 @@
 #include "fix.h"
 #include "force.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "output.h"
@@ -56,7 +57,7 @@ void WriteData::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Write_data command before simulation box is defined");
 
-  if (narg < 1) error->all(FLERR,"Illegal write_data command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "write_data", error);
 
   // if filename contains a "*", replace with current timestep
 
@@ -71,15 +72,18 @@ void WriteData::command(int narg, char **arg)
   pairflag = II;
   coeffflag = 1;
   fixflag = 1;
+  lmapflag = 1;
+  // store current (default) setting since we may change it.
+  int types_style = atom->types_style;
   int noinit = 0;
 
   int iarg = 1;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"pair") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_data command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_data pair", error);
       if (strcmp(arg[iarg+1],"ii") == 0) pairflag = II;
       else if (strcmp(arg[iarg+1],"ij") == 0) pairflag = IJ;
-      else error->all(FLERR,"Illegal write_data command");
+      else error->all(FLERR,"Unknown write_data pair option: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"noinit") == 0) {
       noinit = 1;
@@ -90,7 +94,16 @@ void WriteData::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofix") == 0) {
       fixflag = 0;
       iarg++;
-    } else error->all(FLERR,"Illegal write_data command");
+    } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
+      lmapflag = 0;
+      iarg++;
+    } else if (strcmp(arg[iarg],"types") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_data types", error);
+      if (strcmp(arg[iarg+1],"numeric") == 0) atom->types_style = Atom::NUMERIC;
+      else if (strcmp(arg[iarg+1],"labels") == 0) atom->types_style = Atom::LABELS;
+      else error->all(FLERR,"Unknown write_data types option: {}", arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Unknown write_data keyword: {}", arg[iarg]);
   }
 
   // init entire system since comm->exchange is done
@@ -122,6 +135,8 @@ void WriteData::command(int narg, char **arg)
   }
 
   write(file);
+  // restore saved setting
+  atom->types_style = types_style;
 }
 
 /* ----------------------------------------------------------------------
@@ -181,9 +196,11 @@ void WriteData::write(const std::string &file)
   }
 
   // proc 0 writes header, ntype-length arrays, force fields
+  // label map must come before coeffs
 
   if (me == 0) {
     header();
+    if (lmapflag && atom->labelmapflag) atom->lmap->write_data(fp);
     type_arrays();
     if (coeffflag) force_fields();
   }
diff --git a/src/write_data.h b/src/write_data.h
index bd98a962a3..74466dae05 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -35,6 +35,7 @@ class WriteData : public Command {
   int pairflag;
   int coeffflag;
   int fixflag;
+  int lmapflag;
   FILE *fp;
   bigint nbonds_local, nbonds;
   bigint nangles_local, nangles;
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 98f7981f2e..a7f143aa43 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 
 void WriteDump::command(int narg, char **arg)
 {
-  if (narg < 3) error->all(FLERR, "Illegal write_dump command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "write_dump", error);
 
   // modindex = index in args of "modify" keyword
   // will be narg if "modify" is not present
@@ -46,10 +46,10 @@ void WriteDump::command(int narg, char **arg)
   // create dump command line with extra required args
 
   auto dumpargs = new char *[modindex + 2];
-  dumpargs[0] = (char *) "WRITE_DUMP";    // dump id
-  dumpargs[1] = arg[0];                   // group
-  dumpargs[2] = arg[1];                   // dump style
-  dumpargs[3] = utils::strdup(std::to_string(MAX(update->ntimestep, 1)));   // dump frequency
+  dumpargs[0] = (char *) "WRITE_DUMP";                                       // dump id
+  dumpargs[1] = arg[0];                                                      // group
+  dumpargs[2] = arg[1];                                                      // dump style
+  dumpargs[3] = utils::strdup(std::to_string(MAX(update->ntimestep, 1)));    // dump frequency
 
   for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i];
 
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index bd21f65a3f..2fe2f8d373 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -26,6 +26,7 @@
 #include "force.h"
 #include "group.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -60,7 +61,7 @@ void WriteRestart::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
     error->all(FLERR,"Write_restart command before simulation box is defined");
-  if (narg < 1) error->all(FLERR,"Illegal write_restart command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "write_restart", error);
 
   // if filename contains a "*", replace with current timestep
 
@@ -153,11 +154,11 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"fileper") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_restart", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use write_restart fileper without % in restart file name");
       int nper = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nper <= 0) error->all(FLERR,"Illegal write_restart command");
+      if (nper <= 0) error->all(FLERR,"Invalue write_restart fileper value {}:", nper);
 
       multiproc = nprocs/nper;
       if (nprocs % nper) multiproc++;
@@ -170,11 +171,11 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"nfile") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_restart nfile", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use write_restart nfile without % in restart file name");
       int nfile = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nfile <= 0) error->all(FLERR,"Illegal write_restart command");
+      if (nfile <= 0) error->all(FLERR,"Invalid write_restart nfile value {}", nfile);
       nfile = MIN(nfile,nprocs);
 
       multiproc = nfile;
@@ -194,7 +195,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
     } else if (strcmp(arg[iarg],"noinit") == 0) {
       noinit = 1;
       iarg++;
-    } else error->all(FLERR,"Illegal write_restart command");
+    } else error->all(FLERR,"Unknown write_restart keyword: {}", arg[iarg]);
   }
 }
 
@@ -220,7 +221,8 @@ void WriteRestart::write(const std::string &file)
   bigint nblocal = atom->nlocal;
   MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
   if (natoms != atom->natoms && output->thermo->lostflag == Thermo::ERROR)
-    error->all(FLERR,"Atom count is inconsistent, cannot write restart file");
+    error->all(FLERR,"Atom count is inconsistent: {} vs {}, cannot write restart file",
+               natoms, atom->natoms);
 
   // open single restart file or base file for multiproc case
 
@@ -230,8 +232,7 @@ void WriteRestart::write(const std::string &file)
 
     fp = fopen(base.c_str(),"wb");
     if (fp == nullptr)
-      error->one(FLERR, "Cannot open restart file {}: {}",
-                                    base, utils::getsyserror());
+      error->one(FLERR, "Cannot open restart file {}: {}", base, utils::getsyserror());
   }
 
   // proc 0 writes magic string, endian flag, numeric version
@@ -293,8 +294,7 @@ void WriteRestart::write(const std::string &file)
     if (filewriter) {
       fp = fopen(multiname.c_str(),"wb");
       if (fp == nullptr)
-        error->one(FLERR, "Cannot open restart file {}: {}",
-                                      multiname, utils::getsyserror());
+        error->one(FLERR, "Cannot open restart file {}: {}", multiname, utils::getsyserror());
       write_int(PROCSPERFILE,nclusterprocs);
     }
   }
@@ -523,6 +523,10 @@ void WriteRestart::header()
 void WriteRestart::type_arrays()
 {
   if (atom->mass) write_double_vec(MASS,atom->ntypes,&atom->mass[1]);
+  if (atom->labelmapflag) {
+    write_int(LABELMAP,atom->labelmapflag);
+    atom->lmap->write_restart(fp);
+  }
 
   // -1 flag signals end of type arrays
 
diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c
index a6f1615809..63224db0f1 100644
--- a/tools/msi2lmp/src/WriteDataFile.c
+++ b/tools/msi2lmp/src/WriteDataFile.c
@@ -207,7 +207,7 @@ void WriteDataFile(char *nameroot)
         for ( j = 0; j < 6; j++)
           fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
 
-        if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n",
+        if (hintflag) fprintf(DatF," # %s-%s-%s-%s\n",
                               atomtypes[dihedraltypes[i].types[0]].potential,
                               atomtypes[dihedraltypes[i].types[1]].potential,
                               atomtypes[dihedraltypes[i].types[2]].potential,
diff --git a/tools/singularity/almalinux9.def b/tools/singularity/almalinux9.def
new file mode 100644
index 0000000000..3078779957
--- /dev/null
+++ b/tools/singularity/almalinux9.def
@@ -0,0 +1,112 @@
+BootStrap: docker
+From: library/almalinux:9
+
+%post
+        dnf -y install 'dnf-command(config-manager)'
+        dnf config-manager --set-enabled crb
+        dnf -y install epel-release dnf-utils
+        dnf -y update
+        dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
+               ccache gcc-c++ gcc-gfortran clang libomp-devel gdb valgrind libubsan libasan libtsan \
+               eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
+               openmpi-devel mpich-devel fftw-devel gsl-devel hdf5-devel \
+               netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
+               enchant python3-virtualenv doxygen diffutils latexmk readline-devel \
+               texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
+               texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
+               texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
+               texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
+               texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
+               blas-devel lapack-devel libyaml-devel \
+               yaml-cpp-devel zstd libzstd-devel python-unversioned-command
+               # voro++-devel  openkim-models kim-api-devel 
+        dnf clean all
+
+        # we need to reset any module variables
+        # inherited from the host.
+        unset __LMOD_REF_COUNT__LMFILES_
+        unset __LMOD_REF_COUNT_PATH
+        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
+        unset __LMOD_REF_COUNT_MANPATH
+        unset __LMOD_REF_COUNT_MODULEPATH
+        unset __LMOD_REF_COUNT_LOADEDMODULES
+        unset _LMFILES_
+        unset MODULEPATH
+        unset MODULESHOME
+        unset MODULEPATH_ROOT
+        unset LOADEDMODULES
+        unset LMOD_SYSTEM_DEFAULT_MODULES
+
+        # load MPI by default
+        . /etc/profile
+        module load mpi
+
+        # manually install Plumed
+        mkdir plumed
+        cd plumed
+        version=2.8.0
+        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
+        tar -xzf plumed.tar.gz
+        cd plumed-${version}
+        ./configure --disable-doc --prefix=/usr
+        make
+        make install
+        # fix up installation for CentOS and Fedora
+        mv -v /usr/lib64/pkgconfig/plumed* /usr/share/pkgconfig/
+        cd ../../
+        rm -rvf plumed
+
+        # create missing readline pkgconfig file
+        cat > /usr/lib64/pkgconfig/readline.pc <<EOF
+prefix=/usr
+exec_prefix=/usr
+libdir=/usr/lib64
+includedir=/usr/include
+
+Name: Readline
+Description: GNU Readline library for command line editing
+URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
+Version: 7.0
+Requires.private: ncurses
+Libs: -L\${libdir} -lreadline
+Cflags: -I\${includedir}/readline
+EOF
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[almalinux9:\u@\h] \W> "
+EOF
+        chmod 755 $CUSTOM_PROMPT_ENV
+
+
+%environment
+        LC_ALL=C
+        export LC_ALL
+
+        # we need to reset any module variables
+        # inherited from the host.
+        unset __LMOD_REF_COUNT__LMFILES_
+        unset __LMOD_REF_COUNT_PATH
+        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
+        unset __LMOD_REF_COUNT_MANPATH
+        unset __LMOD_REF_COUNT_MODULEPATH
+        unset __LMOD_REF_COUNT_LOADEDMODULES
+        unset _LMFILES_
+        unset MODULEPATH
+        unset MODULESHOME
+        unset MODULEPATH_ROOT
+        unset LOADEDMODULES
+        unset LMOD_SYSTEM_DEFAULT_MODULES
+
+        # load MPI by default
+        . /etc/profile
+        module load mpi
+        # tell OpenMPI to not try using Infiniband
+        OMPI_MCA_btl="^openib"
+        # do not warn about unused components as this messes up testing
+        OMPI_MCA_btl_base_warn_component_unused="0"
+        export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
+
+%labels
+        Author akohlmey, rbberger
diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
index f418dc8bf0..9e2619e46d 100644
--- a/tools/singularity/centos7.def
+++ b/tools/singularity/centos7.def
@@ -37,7 +37,7 @@ From: centos:7
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def
index aa6d998d4e..081bee238c 100644
--- a/tools/singularity/centos8.def
+++ b/tools/singularity/centos8.def
@@ -42,7 +42,7 @@ From: centos:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/fedora35_mingw.def b/tools/singularity/fedora35_mingw.def
index c2108a378c..fd026c78d7 100644
--- a/tools/singularity/fedora35_mingw.def
+++ b/tools/singularity/fedora35_mingw.def
@@ -49,7 +49,7 @@ From: fedora:35
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/fedora36_mingw.def b/tools/singularity/fedora36_mingw.def
index 79213e9e92..18acf35d4d 100644
--- a/tools/singularity/fedora36_mingw.def
+++ b/tools/singularity/fedora36_mingw.def
@@ -49,7 +49,7 @@ From: fedora:36
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.4
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/rocky8.def b/tools/singularity/rocky8.def
index 098fd2b868..8e74a28ddc 100644
--- a/tools/singularity/rocky8.def
+++ b/tools/singularity/rocky8.def
@@ -43,7 +43,7 @@ From: rockylinux/rockylinux:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
index 456d3add56..81fd1159dc 100644
--- a/tools/singularity/ubuntu18.04.def
+++ b/tools/singularity/ubuntu18.04.def
@@ -107,7 +107,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index febdf1172e..88bed62aae 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -136,7 +136,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 90034285ff..f189768be7 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -174,7 +174,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def
index 1f7c136fac..2b75cf09e1 100644
--- a/tools/singularity/ubuntu18.04_intel_opencl.def
+++ b/tools/singularity/ubuntu18.04_intel_opencl.def
@@ -108,7 +108,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def
index 1688b89709..bb2535a9c2 100644
--- a/tools/singularity/ubuntu18.04_nvidia.def
+++ b/tools/singularity/ubuntu18.04_nvidia.def
@@ -107,7 +107,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def
index 5665546eda..1d1d695b6b 100644
--- a/tools/singularity/ubuntu20.04.def
+++ b/tools/singularity/ubuntu20.04.def
@@ -102,7 +102,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def
index 6034014370..f53e899d41 100644
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@@ -123,7 +123,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index f7bab1ee9d..5932bb03b5 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -161,7 +161,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_intel_opencl.def b/tools/singularity/ubuntu20.04_intel_opencl.def
index c02d2cd3a4..9049e87ebc 100644
--- a/tools/singularity/ubuntu20.04_intel_opencl.def
+++ b/tools/singularity/ubuntu20.04_intel_opencl.def
@@ -101,7 +101,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def
index a4cdccc49a..9fb2de768b 100644
--- a/tools/singularity/ubuntu20.04_nvidia.def
+++ b/tools/singularity/ubuntu20.04_nvidia.def
@@ -103,7 +103,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_oneapi.def b/tools/singularity/ubuntu20.04_oneapi.def
index a5d59efbc5..1f6d34f7d9 100644
--- a/tools/singularity/ubuntu20.04_oneapi.def
+++ b/tools/singularity/ubuntu20.04_oneapi.def
@@ -140,7 +140,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu22.04.def b/tools/singularity/ubuntu22.04.def
index 62a24e81f3..f20b93c187 100644
--- a/tools/singularity/ubuntu22.04.def
+++ b/tools/singularity/ubuntu22.04.def
@@ -102,7 +102,7 @@ From: ubuntu:22.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp
index 9bfea75d40..56c89a6c13 100644
--- a/unittest/c-library/test_library_properties.cpp
+++ b/unittest/c-library/test_library_properties.cpp
@@ -14,8 +14,8 @@
 #define STRINGIFY(val) XSTR(val)
 #define XSTR(val) #val
 
-using ::LAMMPS_NS::platform::path_join;
 using ::LAMMPS_NS::tagint;
+using ::LAMMPS_NS::platform::path_join;
 using ::testing::HasSubstr;
 using ::testing::StartsWith;
 using ::testing::StrEq;
diff --git a/unittest/c-library/test_library_scatter_gather.cpp b/unittest/c-library/test_library_scatter_gather.cpp
index 25e3dde787..c2b1604091 100644
--- a/unittest/c-library/test_library_scatter_gather.cpp
+++ b/unittest/c-library/test_library_scatter_gather.cpp
@@ -14,9 +14,9 @@
 #define STRINGIFY(val) XSTR(val)
 #define XSTR(val) #val
 
-using ::LAMMPS_NS::platform::path_join;
 using ::LAMMPS_NS::bigint;
 using ::LAMMPS_NS::tagint;
+using ::LAMMPS_NS::platform::path_join;
 using ::testing::HasSubstr;
 using ::testing::StartsWith;
 
diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt
index 297bd11054..858e6068e0 100644
--- a/unittest/commands/CMakeLists.txt
+++ b/unittest/commands/CMakeLists.txt
@@ -33,6 +33,11 @@ add_executable(test_set_property test_set_property.cpp)
 target_link_libraries(test_set_property PRIVATE lammps GTest::GMock)
 add_test(NAME SetProperty COMMAND test_set_property)
 
+add_executable(test_labelmap test_labelmap.cpp)
+target_compile_definitions(test_labelmap PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
+target_link_libraries(test_labelmap PRIVATE lammps GTest::GMock)
+add_test(NAME Labelmap COMMAND test_labelmap)
+
 add_executable(test_variables test_variables.cpp)
 target_link_libraries(test_variables PRIVATE lammps GTest::GMock)
 add_test(NAME Variables COMMAND test_variables)
diff --git a/unittest/commands/test_labelmap.cpp b/unittest/commands/test_labelmap.cpp
new file mode 100644
index 0000000000..8688575767
--- /dev/null
+++ b/unittest/commands/test_labelmap.cpp
@@ -0,0 +1,320 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "lammps.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "domain.h"
+#include "info.h"
+#include "label_map.h"
+#include "math_const.h"
+#include "modify.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#define STRINGIFY(val) XSTR(val)
+#define XSTR(val) #val
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using ::testing::ContainsRegex;
+using ::testing::ExitedWithCode;
+using ::testing::StrEq;
+
+namespace LAMMPS_NS {
+class LabelMapTest : public LAMMPSTest {
+protected:
+    Atom *atom;
+    Domain *domain;
+    void SetUp() override
+    {
+        testbinary = "LabelMapTest";
+        args       = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
+        LAMMPSTest::SetUp();
+        atom   = lmp->atom;
+        domain = lmp->domain;
+    }
+
+    void TearDown() override { LAMMPSTest::TearDown(); }
+};
+
+TEST_F(LabelMapTest, Atoms)
+{
+    EXPECT_EQ(atom->natoms, 0);
+    EXPECT_EQ(domain->box_exist, 0);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    EXPECT_EQ(atom->types_style, Atom::NUMERIC);
+    ASSERT_EQ(atom->lmap, nullptr);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(domain->box_exist, 1);
+    EXPECT_EQ(atom->lmap, nullptr);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    EXPECT_EQ(utils::expand_type(FLERR, "C1", Atom::ATOM, lmp), nullptr);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 2 N1");
+    command("labelmap atom 3 O1 4 H1");
+    command("mass * 1.0");
+    command("mass O1 3.0");
+    command("mass N1 2.0");
+    command("mass H1 4.0");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_DOUBLE_EQ(atom->mass[1], 1.0);
+    EXPECT_DOUBLE_EQ(atom->mass[2], 2.0);
+    EXPECT_DOUBLE_EQ(atom->mass[3], 3.0);
+    EXPECT_DOUBLE_EQ(atom->mass[4], 4.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 1 C1 2 N2 3 ' O#' 1 C1 4 H# 2 N3"); // second '#' starts comment
+    command("mass \"O#\" 10.0");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("O#", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("H", Atom::ATOM), 4);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_DOUBLE_EQ(atom->mass[3], 10.0);
+
+    EXPECT_EQ(utils::expand_type(FLERR, "1", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "*3", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "1*2", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "*", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "**", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "1*2*", Atom::ATOM, lmp), nullptr);
+
+    auto expanded = utils::expand_type(FLERR, "C1", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "O#", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("3"));
+    delete[] expanded;
+    TEST_FAILURE(".*ERROR: Atom type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::ATOM, lmp););
+
+    TEST_FAILURE(".*ERROR: Labelmap atom type 0 must be within 1-4.*",
+                 command("labelmap atom 0 C1"););
+    TEST_FAILURE(".*ERROR: Labelmap atom type 5 must be within 1-4.*",
+                 command("labelmap atom 5 C1"););
+    TEST_FAILURE(".*ERROR: Type label string 1C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 1C"););
+    TEST_FAILURE(".*ERROR: Type label string #C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 '#C'"););
+    TEST_FAILURE(".*ERROR: Type label string CA CB for atom type 1 is invalid.*",
+                 command("labelmap atom 1 ' CA CB '"););
+    TEST_FAILURE(".*ERROR: Type label string \\*C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 *C"););
+    TEST_FAILURE(".*ERROR: The atom type label N2 is already in use for type 2.*",
+                 command("labelmap atom 1 N2"););
+
+    TEST_FAILURE(".*ERROR: No bond types allowed with current box settings.*",
+                 command("labelmap bond 1 C1-C1"););
+    TEST_FAILURE(".*ERROR: No angle types allowed with current box settings.*",
+                 command("labelmap angle 1 C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No dihedral types allowed with current box settings.*",
+                 command("labelmap dihedral 1 C1-C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No improper types allowed with current box settings.*",
+                 command("labelmap improper 1 C1-C1-C1-C1"););
+
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 1 C1 2"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 1 C1 atom 2 C2"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap clear command.*",
+                 command("labelmap clear atom"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap clear command.*",
+                 command("labelmap clear atom bond"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap write command.*",
+                 command("labelmap write"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap write command.*",
+                 command("labelmap write filename xxx"););
+    TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
+                 command("labelmap atom 1"););
+    TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
+                 command("labelmap atom"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 3 C1 2 N2");
+    END_HIDE_OUTPUT();
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 1 \"C1'\" 2 'C2\"' 3 \"\"\"C1'-C2\" \"\"\" 4 \"\"\" C2\"-C1'\"\"\"");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1'", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("C2\"", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1'-C2\"", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("C2\"-C1'", Atom::ATOM), 4);
+}
+
+TEST_F(LabelMapTest, Topology)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+
+    EXPECT_EQ(atom->natoms, 0);
+    EXPECT_EQ(atom->nbonds, 0);
+    EXPECT_EQ(atom->nangles, 0);
+    EXPECT_EQ(atom->ndihedrals, 0);
+    EXPECT_EQ(atom->nimpropers, 0);
+    EXPECT_EQ(domain->box_exist, 0);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    ASSERT_EQ(atom->lmap, nullptr);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
+    command("labelmap atom 1 C1");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::IMPROPER));
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 2 \"N2'\"");
+    command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
+    command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
+    command("labelmap dihedral 1 'C1-N2-C1-N2'");
+    command("labelmap improper 1 \"C1-N2-C1-N2\"");
+    command("mass C1 12.0");
+    command("mass \"N2'\" 14.0");
+    command("labelmap write labelmap_topology.inc");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::IMPROPER));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2'", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2", Atom::BOND), 1);
+    EXPECT_EQ(atom->lmap->find("[C1][C1]", Atom::BOND), 2);
+    EXPECT_EQ(atom->lmap->find("N2=N2", Atom::BOND), 3);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1", Atom::ANGLE), 1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::ANGLE), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::DIHEDRAL), 1);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::IMPROPER), 1);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
+    EXPECT_DOUBLE_EQ(atom->mass[1], 12.0);
+    EXPECT_DOUBLE_EQ(atom->mass[2], 14.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 1 C1");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::IMPROPER));
+
+    BEGIN_HIDE_OUTPUT();
+    command("include labelmap_topology.inc");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::IMPROPER));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2'", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2", Atom::BOND), 1);
+    EXPECT_EQ(atom->lmap->find("[C1][C1]", Atom::BOND), 2);
+    EXPECT_EQ(atom->lmap->find("N2=N2", Atom::BOND), 3);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1", Atom::ANGLE), 1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::ANGLE), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::DIHEDRAL), 1);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::IMPROPER), 1);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
+    platform::unlink("labelmap_topology.inc");
+
+    auto expanded = utils::expand_type(FLERR, "N2'", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("2"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "[C1][C1]", Atom::BOND, lmp);
+    EXPECT_THAT(expanded, StrEq("2"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1", Atom::ANGLE, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1-N2", Atom::DIHEDRAL, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1-N2", Atom::IMPROPER, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    TEST_FAILURE(".*ERROR: Bond type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::BOND, lmp););
+    TEST_FAILURE(".*ERROR: Angle type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::ANGLE, lmp););
+    TEST_FAILURE(".*ERROR: Dihedral type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::DIHEDRAL, lmp););
+    TEST_FAILURE(".*ERROR: Improper type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::IMPROPER, lmp););
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 2ced0c45f5..a39212efa8 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -192,17 +192,25 @@ TEST_F(RegionTest, DeathTests)
     auto list = domain->get_region_list();
     ASSERT_EQ(list.size(), 1);
 
-    TEST_FAILURE(".*ERROR: Illegal region block xlo: 1 >= xhi: 0.*", command("region reg1 block 1 0 0 1 0 1"););
-    TEST_FAILURE(".*ERROR: Illegal region cone open face: 4.*", command("region reg2 cone x 0 0 2 1 0 1 open 4"););
-    TEST_FAILURE(".*ERROR: Illegal region plane normal vector: 0 0 0.*", command("region reg3 plane 0 0 0 0 0 0 side out"););
-    TEST_FAILURE(".*ERROR: Illegal region prism non-zero xy tilt with infinite x size.*", command("region reg4 prism INF INF 0 1 0 1 0.1 0.2 0.3"););
-    TEST_FAILURE(".*ERROR: Illegal region sphere radius: -1.*", command("region reg5 sphere 0 0 0 -1"););
-    TEST_FAILURE(".*ERROR: Illegal region ellipsoid c: -2.*", command("region reg8 ellipsoid 0 0 0 2 1 -2"););
-    TEST_FAILURE(".*ERROR: Illegal region cylinder axis: xx.*", command("region reg9 cylinder  xx 0 0 1 0 1 open 1 units box"););
+    TEST_FAILURE(".*ERROR: Illegal region block xlo: 1 >= xhi: 0.*",
+                 command("region reg1 block 1 0 0 1 0 1"););
+    TEST_FAILURE(".*ERROR: Illegal region cone open face: 4.*",
+                 command("region reg2 cone x 0 0 2 1 0 1 open 4"););
+    TEST_FAILURE(".*ERROR: Illegal region plane normal vector: 0 0 0.*",
+                 command("region reg3 plane 0 0 0 0 0 0 side out"););
+    TEST_FAILURE(".*ERROR: Illegal region prism non-zero xy tilt with infinite x size.*",
+                 command("region reg4 prism INF INF 0 1 0 1 0.1 0.2 0.3"););
+    TEST_FAILURE(".*ERROR: Illegal region sphere radius: -1.*",
+                 command("region reg5 sphere 0 0 0 -1"););
+    TEST_FAILURE(".*ERROR: Illegal region ellipsoid c: -2.*",
+                 command("region reg8 ellipsoid 0 0 0 2 1 -2"););
+    TEST_FAILURE(".*ERROR: Illegal region cylinder axis: xx.*",
+                 command("region reg9 cylinder  xx 0 0 1 0 1 open 1 units box"););
 
     TEST_FAILURE(".*ERROR: Unrecognized region style 'xxx'.*", command("region new1 xxx"););
-    //TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
-    TEST_FAILURE(".*ERROR: Illegal region command: missing argument\\(s\\).*", command("region new1 block 0 1"););
+    // TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
+    TEST_FAILURE(".*ERROR: Illegal region command: missing argument\\(s\\).*",
+                 command("region new1 block 0 1"););
     TEST_FAILURE(".*ERROR: Delete region new3 does not exist.*", command("region new3 delete"););
 }
 
@@ -223,16 +231,16 @@ TEST_F(RegionTest, Counts)
     command("region reg10 prism 0 5 0 5 -5 5 0.0 0.0 0.0"); // same as block
     END_HIDE_OUTPUT();
 
-    auto x    = atom->x;
-    auto reg1 = domain->get_region_by_id("reg1");
-    auto reg2 = domain->get_region_by_id("reg2");
-    auto reg3 = domain->get_region_by_id("reg3");
-    auto reg4 = domain->get_region_by_id("reg4");
-    auto reg5 = domain->get_region_by_id("reg5");
-    auto reg6 = domain->get_region_by_id("reg6");
-    auto reg7 = domain->get_region_by_id("reg7");
-    auto reg8 = domain->get_region_by_id("reg8");
-    auto reg9 = domain->get_region_by_id("reg9");
+    auto x     = atom->x;
+    auto reg1  = domain->get_region_by_id("reg1");
+    auto reg2  = domain->get_region_by_id("reg2");
+    auto reg3  = domain->get_region_by_id("reg3");
+    auto reg4  = domain->get_region_by_id("reg4");
+    auto reg5  = domain->get_region_by_id("reg5");
+    auto reg6  = domain->get_region_by_id("reg6");
+    auto reg7  = domain->get_region_by_id("reg7");
+    auto reg8  = domain->get_region_by_id("reg8");
+    auto reg9  = domain->get_region_by_id("reg9");
     auto reg10 = domain->get_region_by_id("reg10");
     int count1, count2, count3, count4, count5, count6, count7, count8, count9, count10;
     count1 = count2 = count3 = count4 = count5 = count6 = count7 = count8 = count9 = count10 = 0;
diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
index f5e290c671..092a0172fc 100644
--- a/unittest/commands/test_set_property.cpp
+++ b/unittest/commands/test_set_property.cpp
@@ -46,7 +46,7 @@ protected:
 
     void TearDown() override { LAMMPSTest::TearDown(); }
 
-    void atomic_system(const std::string &atom_style, const std::string units = "real")
+    void atomic_system(const std::string &atom_style, const std::string &units = "real")
     {
         BEGIN_HIDE_OUTPUT();
         command("atom_style " + atom_style);
@@ -313,10 +313,10 @@ TEST_F(SetTest, SpinPackage)
     command("set atom 1*2 spin/atom 0.5 0.1 0.5 -0.1");
     command("set atom 8 spin/atom/random 23974 0.25");
     END_HIDE_OUTPUT();
-    constexpr double vx   = 0.1;
-    constexpr double vy   = 0.5;
-    constexpr double vz   = -0.1;
-    const double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
+    constexpr double vx = 0.1;
+    constexpr double vy = 0.5;
+    constexpr double vz = -0.1;
+    const double norm   = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
     ASSERT_EQ(atom->sp[0][0], vx * norm);
     ASSERT_EQ(atom->sp[0][1], vy * norm);
     ASSERT_EQ(atom->sp[0][2], vz * norm);
@@ -365,39 +365,39 @@ TEST_F(SetTest, EffPackage)
     ASSERT_NE(compute, nullptr);
     compute->compute_peratom();
 
-    EXPECT_EQ(atom->spin[0],-1);
-    EXPECT_EQ(atom->spin[1],-1);
-    EXPECT_EQ(atom->spin[2],1);
-    EXPECT_EQ(atom->spin[3],1);
-    EXPECT_EQ(atom->spin[4],0);
-    EXPECT_EQ(atom->spin[5],2);
-    EXPECT_EQ(atom->spin[6],3);
-    EXPECT_EQ(atom->spin[7],3);
-    EXPECT_EQ(atom->eradius[0],0.5);
-    EXPECT_EQ(atom->eradius[1],1.0);
-    EXPECT_EQ(atom->eradius[2],0.5);
-    EXPECT_EQ(atom->eradius[3],1.0);
-    EXPECT_EQ(atom->eradius[4],0.5);
-    EXPECT_EQ(atom->eradius[5],1.0);
-    EXPECT_EQ(atom->eradius[6],0.5);
-    EXPECT_EQ(atom->eradius[7],1.0);
+    EXPECT_EQ(atom->spin[0], -1);
+    EXPECT_EQ(atom->spin[1], -1);
+    EXPECT_EQ(atom->spin[2], 1);
+    EXPECT_EQ(atom->spin[3], 1);
+    EXPECT_EQ(atom->spin[4], 0);
+    EXPECT_EQ(atom->spin[5], 2);
+    EXPECT_EQ(atom->spin[6], 3);
+    EXPECT_EQ(atom->spin[7], 3);
+    EXPECT_EQ(atom->eradius[0], 0.5);
+    EXPECT_EQ(atom->eradius[1], 1.0);
+    EXPECT_EQ(atom->eradius[2], 0.5);
+    EXPECT_EQ(atom->eradius[3], 1.0);
+    EXPECT_EQ(atom->eradius[4], 0.5);
+    EXPECT_EQ(atom->eradius[5], 1.0);
+    EXPECT_EQ(atom->eradius[6], 0.5);
+    EXPECT_EQ(atom->eradius[7], 1.0);
 
-    EXPECT_EQ(compute->array_atom[0][0],-1);
-    EXPECT_EQ(compute->array_atom[1][0],-1);
-    EXPECT_EQ(compute->array_atom[2][0],1);
-    EXPECT_EQ(compute->array_atom[3][0],1);
-    EXPECT_EQ(compute->array_atom[4][0],0);
-    EXPECT_EQ(compute->array_atom[5][0],2);
-    EXPECT_EQ(compute->array_atom[6][0],3);
-    EXPECT_EQ(compute->array_atom[7][0],3);
-    EXPECT_EQ(compute->array_atom[0][1],0.5);
-    EXPECT_EQ(compute->array_atom[1][1],1.0);
-    EXPECT_EQ(compute->array_atom[2][1],0.5);
-    EXPECT_EQ(compute->array_atom[3][1],1.0);
-    EXPECT_EQ(compute->array_atom[4][1],0.5);
-    EXPECT_EQ(compute->array_atom[5][1],1.0);
-    EXPECT_EQ(compute->array_atom[6][1],0.5);
-    EXPECT_EQ(compute->array_atom[7][1],1.0);
+    EXPECT_EQ(compute->array_atom[0][0], -1);
+    EXPECT_EQ(compute->array_atom[1][0], -1);
+    EXPECT_EQ(compute->array_atom[2][0], 1);
+    EXPECT_EQ(compute->array_atom[3][0], 1);
+    EXPECT_EQ(compute->array_atom[4][0], 0);
+    EXPECT_EQ(compute->array_atom[5][0], 2);
+    EXPECT_EQ(compute->array_atom[6][0], 3);
+    EXPECT_EQ(compute->array_atom[7][0], 3);
+    EXPECT_EQ(compute->array_atom[0][1], 0.5);
+    EXPECT_EQ(compute->array_atom[1][1], 1.0);
+    EXPECT_EQ(compute->array_atom[2][1], 0.5);
+    EXPECT_EQ(compute->array_atom[3][1], 1.0);
+    EXPECT_EQ(compute->array_atom[4][1], 0.5);
+    EXPECT_EQ(compute->array_atom[5][1], 1.0);
+    EXPECT_EQ(compute->array_atom[6][1], 0.5);
+    EXPECT_EQ(compute->array_atom[7][1], 1.0);
 
     TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron spin: 0.5.*",
                  command("set atom * spin/electron 0.5"););
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index 5889f09eb0..54ffbb6950 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -41,8 +41,7 @@ using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
 
-class SimpleCommandsTest : public LAMMPSTest {
-};
+class SimpleCommandsTest : public LAMMPSTest {};
 
 TEST_F(SimpleCommandsTest, UnknownCommand)
 {
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 848331abe2..a64a75e2fe 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -33,10 +33,10 @@
 bool verbose = false;
 
 namespace LAMMPS_NS {
+using MathConst::MY_PI;
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
-using MathConst::MY_PI;
 
 class VariableTest : public LAMMPSTest {
 protected:
@@ -196,8 +196,10 @@ TEST_F(VariableTest, CreateDelete)
 
     TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
     TEST_FAILURE(".*ERROR: Illegal variable index command.*", command("variable dummy index"););
-    TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*", command("variable dummy delete xxx"););
-    TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*", command("variable dummy loop -1"););
+    TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*",
+                 command("variable dummy delete xxx"););
+    TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*",
+                 command("variable dummy loop -1"););
     TEST_FAILURE(".*ERROR: Illegal variable loop command.*", command("variable dummy loop 10 1"););
     TEST_FAILURE(".*ERROR: Unknown variable keyword: xxx.*", command("variable dummy xxxx"););
     TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
@@ -402,8 +404,9 @@ TEST_F(VariableTest, Functions)
                  command("print \"$(extract_setting()\""););
     TEST_FAILURE(".*ERROR: Invalid extract_setting.. function syntax in variable formula.*",
                  command("print \"$(extract_setting(one,two))\""););
-    TEST_FAILURE(".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
-                 command("print \"$(extract_setting(nprocs))\""););
+    TEST_FAILURE(
+        ".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
+        command("print \"$(extract_setting(nprocs))\""););
 }
 
 TEST_F(VariableTest, IfCommand)
@@ -576,6 +579,65 @@ TEST_F(VariableTest, NextCommand)
     TEST_FAILURE(".*ERROR: All variables in next command must have same style.*",
                  command("next five four"););
 }
+
+TEST_F(VariableTest, Label2TypeAtomic)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    command("labelmap atom 2 N1");
+    command("labelmap atom 3 O1 4 H1");
+    command("variable t1 equal label2type(atom,C1)");
+    command("variable t2 equal label2type(atom,N1)");
+    command("variable t3 equal label2type(atom,O1)");
+    command("variable t4 equal label2type(atom,H1)");
+    END_HIDE_OUTPUT();
+    ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("t3"), StrEq("3"));
+    ASSERT_THAT(variable->retrieve("t4"), StrEq("4"));
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,N1)"), 2.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0);
+
+    TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in variable formula.*",
+                 command("print \"${t1}\""););
+    TEST_FAILURE(".*ERROR: Invalid bond type label H1 in variable formula.*",
+                 variable->compute_equal("label2type(bond,H1)"););
+}
+
+TEST_F(VariableTest, Label2TypeMolecular)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
+    command("labelmap atom 1 C1");
+    command("labelmap atom 2 \"N2'\"");
+    command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
+    command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
+    command("labelmap dihedral 1 'C1-N2-C1-N2'");
+    command("labelmap improper 1 \"C1-N2-C1-N2\"");
+    command("variable t1 equal label2type(atom,C1)");
+    command("variable t2 equal \"label2type(atom,N2')\"");
+    command("variable b1 equal label2type(bond,C1-N2)");
+    command("variable b2 equal label2type(bond,[C1][C1])");
+    command("variable a1 equal label2type(angle,C1-N2-C1)");
+    command("variable a2 equal \"\"\"label2type(angle,N2'-C1\"-N2')\"\"\"");
+    command("variable d1 equal label2type(dihedral,C1-N2-C1-N2)");
+    command("variable i1 equal label2type(improper,C1-N2-C1-N2)");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("t1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("b1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("b2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("a1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("a2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("d1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("i1"), StrEq("1"));
+}
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 82a4731492..1a97368e0a 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->angle->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index d0d8f26b6e..09ea62a909 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->bond->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index 3f3e1248e8..74438da356 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -288,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->dihedral->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index 3d2719f7d0..740b75552b 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -279,7 +279,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->improper->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index 0fc2fef47d..df6c79d4ef 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -12,16 +12,16 @@
 ------------------------------------------------------------------------- */
 
 #include "test_main.h"
+#include "atom.h"
+#include "error_stats.h"
+#include "lammps.h"
 #include "pointers.h"
 #include "test_config.h"
 #include "test_config_reader.h"
-#include "error_stats.h"
 #include "utils.h"
 #include "yaml_writer.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
-#include "lammps.h"
-#include "atom.h"
 
 #include <cstdlib>
 #include <cstring>
@@ -30,13 +30,14 @@
 #include <mpi.h>
 #include <vector>
 
-using LAMMPS_NS::LAMMPS;
 using LAMMPS_NS::Atom;
+using LAMMPS_NS::LAMMPS;
+using LAMMPS_NS::tagint;
 using LAMMPS_NS::utils::split_words;
 using LAMMPS_NS::utils::trim;
-using LAMMPS_NS::tagint;
 
-void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon)
+void EXPECT_STRESS(const std::string &name, double *stress, const stress_t &expected_stress,
+                   double epsilon)
 {
     SCOPED_TRACE("EXPECT_STRESS: " + name);
     ErrorStats stats;
@@ -49,10 +50,12 @@ void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & e
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_FORCES(const std::string & name, Atom * atom, const std::vector<coord_t> & f_ref, double epsilon) {
+void EXPECT_FORCES(const std::string &name, Atom *atom, const std::vector<coord_t> &f_ref,
+                   double epsilon)
+{
     SCOPED_TRACE("EXPECT_FORCES: " + name);
-    double ** f = atom->f;
-    tagint * tag = atom->tag;
+    double **f       = atom->f;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, f_ref.size());
     ErrorStats stats;
@@ -64,10 +67,12 @@ void EXPECT_FORCES(const std::string & name, Atom * atom, const std::vector<coor
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_POSITIONS(const std::string & name, Atom * atom, const std::vector<coord_t> & x_ref, double epsilon) {
+void EXPECT_POSITIONS(const std::string &name, Atom *atom, const std::vector<coord_t> &x_ref,
+                      double epsilon)
+{
     SCOPED_TRACE("EXPECT_POSITIONS: " + name);
-    double ** x = atom->x;
-    tagint * tag = atom->tag;
+    double **x       = atom->x;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, x_ref.size());
     ErrorStats stats;
@@ -79,10 +84,12 @@ void EXPECT_POSITIONS(const std::string & name, Atom * atom, const std::vector<c
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_VELOCITIES(const std::string & name, Atom * atom, const std::vector<coord_t> & v_ref, double epsilon) {
+void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<coord_t> &v_ref,
+                       double epsilon)
+{
     SCOPED_TRACE("EXPECT_VELOCITIES: " + name);
-    double ** v = atom->v;
-    tagint * tag = atom->tag;
+    double **v       = atom->v;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, v_ref.size());
     ErrorStats stats;
diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index e56a5bba1c..6f1061a5eb 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -766,7 +766,7 @@ TEST(PairStyle, gpu)
         GTEST_SKIP();
 
     const char *args_neigh[]   = {"PairStyle", "-log",    "none", "-echo",
-                                "screen",    "-nocite", "-sf",  "gpu"};
+                                  "screen",    "-nocite", "-sf",  "gpu"};
     const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",
                                   "gpu",       "-pk",  "gpu",  "0",     "neigh",  "no"};
 
diff --git a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
index 9462c78d14..7169e6c2f9 100644
--- a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
+++ b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
@@ -6,6 +6,7 @@ skip_tests:
 prerequisites: ! |
   atom full
   fix adapt
+  kspace pppm
 pre_commands: ! |
   variable scale equal ramp(0.5,1.0)
 post_commands: ! |
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index c712ffd763..4b726bb030 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -2123,7 +2123,7 @@ TEST_F(AtomStyleTest, body_nparticle)
                              "12.0 0.0 12.0 0.0 0.0 0.0\n"
                              "0.0 1.0 0.0\n"
                              "0.0 -3.0 0.0\n";
-    FILE *fp = fopen("input_atom_styles.data", "w");
+    FILE *fp               = fopen("input_atom_styles.data", "w");
     fputs(data_file, fp);
     fclose(fp);
     BEGIN_HIDE_OUTPUT();
@@ -4889,16 +4889,26 @@ TEST_F(AtomStyleTest, oxdna)
     command("set atom 8 shape 1.173984503142341 1.173984503142341 1.173984503142341");
     command("set atom 9 shape 1.173984503142341 1.173984503142341 1.173984503142341");
     command("set atom 10 shape 1.173984503142341 1.173984503142341 1.173984503142341");
-    command("set atom 1 quat 0.120438343611269 -0.970540441176996 0.208676441957758 16.990727782866998");
-    command("set atom 2 quat 0.122039415796829 -0.068232256412985 0.990177125658213 40.001729435287870");
-    command("set atom 3 quat 0.052760168698289 0.030943512185297 0.998127679033382 69.627682451632380");
-    command("set atom 4 quat -0.037622918613871 0.030623545471522 0.998822664169035 97.038820280300570");
-    command("set atom 5 quat 0.055056042946138 0.077631917807377 0.995460756369964 137.7813218321917");
-    command("set atom 6 quat 0.931128471673637 -0.355724722922553 -0.080372201291206 166.2836226291888");
-    command("set atom 7 quat 0.753526078198930 -0.648440397941919 0.108275111595674 200.6802564250672");
-    command("set atom 8 quat 0.553942138074214 -0.829580511279186 0.070315595507185 192.0355407659524");
-    command("set atom 9 quat -0.373540155765431 0.913070802138105 -0.163613759548524 171.0789308260751");
-    command("set atom 10 quat 0.027515673832457 0.998248649922676 -0.052369080773879 161.2621224558284");
+    command("set atom 1 quat 0.120438343611269 -0.970540441176996 0.208676441957758 "
+            "16.990727782866998");
+    command("set atom 2 quat 0.122039415796829 -0.068232256412985 0.990177125658213 "
+            "40.001729435287870");
+    command(
+        "set atom 3 quat 0.052760168698289 0.030943512185297 0.998127679033382 69.627682451632380");
+    command("set atom 4 quat -0.037622918613871 0.030623545471522 0.998822664169035 "
+            "97.038820280300570");
+    command(
+        "set atom 5 quat 0.055056042946138 0.077631917807377 0.995460756369964 137.7813218321917");
+    command("set atom 6 quat 0.931128471673637 -0.355724722922553 -0.080372201291206 "
+            "166.2836226291888");
+    command(
+        "set atom 7 quat 0.753526078198930 -0.648440397941919 0.108275111595674 200.6802564250672");
+    command(
+        "set atom 8 quat 0.553942138074214 -0.829580511279186 0.070315595507185 192.0355407659524");
+    command("set atom 9 quat -0.373540155765431 0.913070802138105 -0.163613759548524 "
+            "171.0789308260751");
+    command("set atom 10 quat 0.027515673832457 0.998248649922676 -0.052369080773879 "
+            "161.2621224558284");
     command("bond_style oxdna2/fene");
     command("bond_coeff * 2.0 0.25 0.7564");
     command("special_bonds lj 0 1 1");
@@ -4910,14 +4920,24 @@ TEST_F(AtomStyleTest, oxdna)
     command("create_bonds single/bond 1 7 8");
     command("create_bonds single/bond 1 8 9");
     command("create_bonds single/bond 1 9 10");
-    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh");
+    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk "
+            "oxdna2/coaxstk oxdna2/dh");
     command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32");
-    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
-    command("pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
-    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
+    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 "
+            "0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
+    command(
+        "pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 "
+            "1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
+    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 "
+            "0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
     command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815");
     END_HIDE_OUTPUT();
 
@@ -4974,14 +4994,24 @@ TEST_F(AtomStyleTest, oxdna)
     command("bond_style oxdna2/fene");
     command("bond_coeff * 2.0 0.25 0.7564");
     command("special_bonds lj 0 1 1");
-    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh");
+    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk "
+            "oxdna2/coaxstk oxdna2/dh");
     command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32");
-    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
-    command("pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
-    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
+    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 "
+            "0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
+    command(
+        "pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 "
+            "1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
+    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 "
+            "0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
     command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815");
 
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index daa4f8e4b7..683578d04f 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -699,6 +699,66 @@ TEST_F(DumpAtomTest, binary_write_dump)
     delete_file(dump_file);
 }
 
+TEST_F(DumpAtomTest, frequency)
+{
+    auto dump_file = dump_filename("frequency");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 5 " + dump_file);
+    command("run 15 post no");
+    command("run 12 post no");
+    END_HIDE_OUTPUT();
+
+    // NOTE: must reset to current timestep (27) to avoid unexpected issues with following
+    TEST_FAILURE(".*ERROR: Cannot reset timestep with active dump - must undump first.*",
+                 command("reset_timestep 27"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("run 3 post no");
+    command("undump id");
+    command("reset_timestep 5");
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id append yes");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "5", "10", "15", "20", "25", "30", "10", "20"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 10");
+    command("dump id all atom 10 " + dump_file);
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"10", "20", "30"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 0");
+    command("dump id all atom 10 " + dump_file);
+    command("minimize 0.0 0.0 15 30");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "10", "15", "20", "30"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
 //-------------------------------------------------------------------------------------------------
 // dump_modify
 //-------------------------------------------------------------------------------------------------
@@ -734,6 +794,13 @@ TEST_F(DumpAtomTest, colname)
     command("run 10 post no");
     command("dump_modify id colname default");
     command("run 10 post no");
+    command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled");
+    command("dump_modify id scale no image yes");
+    command("run 10 post no");
+    command("dump_modify id colname id AtomID colname 3 X colname -4 Z colname ix img_x");
+    command("run 10 post no");
+    command("dump_modify id colname default");
+    command("run 10 post no");
     command("undump id");
     END_HIDE_OUTPUT();
 
@@ -750,6 +817,18 @@ TEST_F(DumpAtomTest, colname)
     for (int i = 0; i < expected.size(); ++i)
         ASSERT_THAT(values[i], Eq(expected[i]));
 
+    values   = extract_items(dump_file, "ATOMS id type x y z ix iy iz");
+    expected = {"1 1 0 0 0 0 0 0", "1 1 0 0 0 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "ATOMS AtomID type X y Z img_x iy iz");
+    expected = {"1 1 0 0 0 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
     delete_file(dump_file);
 }
 
diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp
index acd839282d..2a295163ab 100644
--- a/unittest/formats/test_dump_cfg.cpp
+++ b/unittest/formats/test_dump_cfg.cpp
@@ -144,7 +144,7 @@ TEST_F(DumpCfgTest, no_unwrap_no_buffer_run0)
     ASSERT_THAT(lines[0], Eq("Number of particles = 32"));
     delete_file("dump_cfg_no_unwrap_no_buffer_run0.melt.cfg");
 }
-}
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index d1bae9d28f..3649dcfb02 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -384,7 +384,7 @@ TEST_F(DumpCustomTest, rerun_bin)
     ASSERT_NEAR(pe_2, pe_rerun, 1.0e-14);
     delete_file(dump_file);
 }
-}
+} // namespace LAMMPS_NS
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index 5735f4dc7c..5685504cab 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -238,7 +238,7 @@ TEST_F(DumpLocalTest, triclinic_run0)
     ASSERT_EQ(utils::split_words(lines[7]).size(), 3);
     delete_file(dump_file);
 }
-}
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp
index 0b016d0efb..bf14f8aa54 100644
--- a/unittest/formats/test_dump_netcdf.cpp
+++ b/unittest/formats/test_dump_netcdf.cpp
@@ -387,7 +387,7 @@ TEST_F(DumpNetCDFTest, run0_mpi)
     }
     delete_file(dump_file);
 }
-}
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index 6a3fef48b3..ef954b51f3 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -348,7 +348,7 @@ TEST_F(FileOperationsTest, write_restart)
     }
 
     TEST_FAILURE(".*ERROR: Illegal write_restart command.*", command("write_restart"););
-    TEST_FAILURE(".*ERROR: Illegal write_restart command.*",
+    TEST_FAILURE(".*ERROR: Unknown write_restart keyword: xxxx.*",
                  command("write_restart test.restart xxxx"););
     TEST_FAILURE(".*ERROR on proc 0: Cannot open restart file some_crazy_dir/test.restart:"
                  " No such file or directory.*",
@@ -439,9 +439,17 @@ TEST_F(FileOperationsTest, write_data)
     ASSERT_FILE_EXISTS("charge.data");
     ASSERT_EQ(count_lines("charge.data"), 30);
 
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data"););
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data test.data xxxx"););
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data test.data pair xx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data command: missing argument.*", command("write_data"););
+    TEST_FAILURE(".*ERROR: Unknown write_data keyword: xxxx.*",
+                 command("write_data test.data xxxx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data pair command: missing argument.*",
+                 command("write_data test.data pair"););
+    TEST_FAILURE(".*ERROR: Unknown write_data pair option: xx.*",
+                 command("write_data test.data pair xx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data types command: missing argument.*",
+                 command("write_data test.data types"););
+    TEST_FAILURE(".*ERROR: Unknown write_data types option: xx.*",
+                 command("write_data test.data types xx"););
     TEST_FAILURE(".*ERROR on proc 0: Cannot open data file some_crazy_dir/test.data:"
                  " No such file or directory.*",
                  command("write_data some_crazy_dir/test.data"););
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index 77a80c8c5f..1b67d1eec2 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -17,6 +17,7 @@
 #include "input.h"
 #include "lammps.h"
 #include "molecule.h"
+#include "platform.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
@@ -70,17 +71,61 @@ static void create_molecule_files(const std::string &h2o_filename, const std::st
     }
 }
 
+static void create_labelmap_files(const std::string &h2o_filename, const std::string &co2_filename)
+{
+    // create molecule files
+    const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 1.12456 0.09298 1.27452\n"
+                            "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n"
+                            "Types\n\n1 OW\n2 HO\n3 HO\n\n"
+                            "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n"
+                            "Bonds\n\n1 OW-HO 1 2\n2 OW-HO 1 3\n\n"
+                            "Angles\n\n1 HO-OW-HO 2 1 3\n\n"
+                            "Shake Flags\n\n1 1\n2 1\n3 1\n\n"
+                            "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n"
+                            "Shake Bond Types\n\n1 OW-HO OW-HO HO-OW-HO\n2 OW-HO OW-HO HO-OW-HO\n3 "
+                            "OW-HO OW-HO HO-OW-HO\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+    const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n"
+                            "3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n"
+                            "Types\n\n1 C\n2 O\n3 O\n\n"
+                            "Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n"
+                            "Bonds\n\n1 C=O 1 2\n2 C=O 1 3\n\n"
+                            "Angles\n\n1 O=C=O 2 1 3\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+
+    FILE *fp = fopen(h2o_filename.c_str(), "w");
+    if (fp) {
+        fputs(h2o_file, fp);
+        fclose(fp);
+    }
+    fp = fopen(co2_filename.c_str(), "w");
+    if (fp) {
+        fputs(co2_file, fp);
+        fclose(fp);
+    }
+}
+
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
 class MoleculeFileTest : public LAMMPSTest {
 protected:
-    static void SetUpTestSuite() { create_molecule_files("moltest.h2o.mol", "moltest.co2.mol"); }
+    static void SetUpTestSuite()
+    {
+        create_molecule_files("moltest.h2o.mol", "moltest.co2.mol");
+        create_labelmap_files("labelmap.h2o.mol", "labelmap.co2.mol");
+    }
 
     static void TearDownTestSuite()
     {
-        remove("moltest.h2o.mol");
-        remove("moltest.co2.mol");
+        platform::unlink("moltest.h2o.mol");
+        platform::unlink("moltest.co2.mol");
+        platform::unlink("labelmap.h2o.mol");
+        platform::unlink("labelmap.co2.mol");
     }
 
     void SetUp() override
@@ -247,6 +292,67 @@ TEST_F(MoleculeFileTest, twofiles)
     ASSERT_EQ(mols.size(), 1);
 }
 
+TEST_F(MoleculeFileTest, labelmap)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+    BEGIN_CAPTURE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box bond/types 2 angle/types 2");
+    command("labelmap atom 1 HO 2 OW 3 C 4 O");
+    command("labelmap bond 1 OW-HO 2 C=O");
+    command("labelmap angle 1 HO-OW-HO 2 O=C=O");
+    command("molecule h2olabel labelmap.h2o.mol");
+    auto output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(
+        output,
+        ContainsRegex(".*Read molecule template h2olabel:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
+                      ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule co2label labelmap.co2.mol");
+    output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(
+        output,
+        ContainsRegex(".*Read molecule template co2label:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
+                      ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule h2onum moltest.h2o.mol");
+    command("molecule co2num moltest.co2.mol offset 2 1 1 0 0");
+    output = END_CAPTURE_OUTPUT();
+
+    auto mark   = output.find("WARNING");
+    auto first  = output.substr(0, mark);
+    mark        = output.find("Read molecule", mark);
+    auto second = output.substr(mark);
+    ASSERT_THAT(
+        first,
+        ContainsRegex(".*Read molecule template h2onum:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
+                      ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n"));
+    ASSERT_THAT(
+        second,
+        ContainsRegex(".*Read molecule template co2num:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
+                      ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    ASSERT_EQ(lmp->atom->nmolecule, 4);
+    auto mols = lmp->atom->get_molecule_by_id("h2onum");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2num");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("h2olabel");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2label");
+    ASSERT_EQ(mols.size(), 1);
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("labelmap atom 1 A 2 B");
+    END_CAPTURE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Unknown atom type OW in Types section of molecule file: 1 OW.*",
+                 command("molecule fail labelmap.h2o.mol"););
+}
+
 TEST_F(MoleculeFileTest, bonds)
 {
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp
index e9b633690e..9e07bbc951 100644
--- a/unittest/formats/test_potential_file_reader.cpp
+++ b/unittest/formats/test_potential_file_reader.cpp
@@ -57,8 +57,7 @@ constexpr int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
 constexpr int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE;
 #endif
 
-class PotentialFileReaderTest : public LAMMPSTest {
-};
+class PotentialFileReaderTest : public LAMMPSTest {};
 
 // open for native units
 TEST_F(PotentialFileReaderTest, Sw_native)
@@ -259,8 +258,7 @@ TEST_F(PotentialFileReaderTest, UnitConvert)
     delete reader;
 }
 
-class OpenPotentialTest : public LAMMPSTest {
-};
+class OpenPotentialTest : public LAMMPSTest {};
 
 // open for native units
 TEST_F(OpenPotentialTest, Sw_native)
diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt
index 1062766e43..7aa2177918 100644
--- a/unittest/fortran/CMakeLists.txt
+++ b/unittest/fortran/CMakeLists.txt
@@ -6,14 +6,14 @@ endif()
 
 include(CheckLanguage)
 check_language(Fortran)
-if(NOT CMAKE_Fortran_COMPILER_ID)
-  message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
-  return()
-endif()
 
 if(CMAKE_Fortran_COMPILER)
   enable_language(C)
   enable_language(Fortran)
+  if(NOT CMAKE_Fortran_COMPILER_ID)
+    message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
+    return()
+  endif()
   get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
   if(BUILD_MPI)
     find_package(MPI REQUIRED)
@@ -23,6 +23,10 @@ if(CMAKE_Fortran_COMPILER)
     endif()
   else()
     add_library(fmpi_stubs STATIC mpi_stubs.f90)
+    get_filename_component(_tmp_fc ${CMAKE_Fortran_COMPILER} NAME)
+    if (_tmp_fc STREQUAL "flang")
+      target_link_libraries(fmpi_stubs PUBLIC gfortran)
+    endif()
     add_library(MPI::MPI_Fortran ALIAS fmpi_stubs)
   endif()
 
diff --git a/unittest/utils/test_platform.cpp b/unittest/utils/test_platform.cpp
index 8101c1adc6..493a2749be 100644
--- a/unittest/utils/test_platform.cpp
+++ b/unittest/utils/test_platform.cpp
@@ -325,10 +325,10 @@ TEST(Platform, path_and_directory)
     ASSERT_FALSE(platform::path_is_directory("path_is_directory"));
 
 #if defined(_WIN32)
-    ASSERT_EQ(platform::mkdir("path_is_directory\\path_is_directory"),0);
+    ASSERT_EQ(platform::mkdir("path_is_directory\\path_is_directory"), 0);
     ASSERT_TRUE(platform::path_is_directory("path_is_directory\\path_is_directory"));
 #else
-    ASSERT_EQ(platform::mkdir("path_is_directory/path_is_directory"),0);
+    ASSERT_EQ(platform::mkdir("path_is_directory/path_is_directory"), 0);
     ASSERT_TRUE(platform::path_is_directory("path_is_directory/path_is_directory"));
 #endif
     platform::rmdir("path_is_directory");
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index decd7d6379..2881ad10de 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -141,8 +141,8 @@ TEST(Utils, count_words_with_extra_spaces)
 
 TEST(Utils, join_words)
 {
-    std::vector<std::string> words = {"one", "two", "three" };
-    auto combined = utils::join_words(words, " ");
+    std::vector<std::string> words = {"one", "two", "three"};
+    auto combined                  = utils::join_words(words, " ");
     ASSERT_THAT(combined, StrEq("one two three"));
     combined = utils::join_words(words, "");
     ASSERT_THAT(combined, StrEq("onetwothree"));
@@ -152,7 +152,7 @@ TEST(Utils, join_words)
     words.resize(1);
     combined = utils::join_words(words, "/");
     ASSERT_THAT(combined, StrEq("one"));
-    words.push_back("");
+    words.emplace_back("");
     combined = utils::join_words(words, "1");
     ASSERT_THAT(combined, StrEq("one1"));
 }
@@ -440,6 +440,53 @@ TEST(Utils, invalid_id4)
     ASSERT_FALSE(utils::is_id("a$12"));
 }
 
+TEST(Utils, valid_numeric)
+{
+    ASSERT_EQ(utils::is_type("1"), 0);
+    ASSERT_EQ(utils::is_type("21"), 0);
+    ASSERT_EQ(utils::is_type("05"), 0);
+    ASSERT_EQ(utils::is_type("1*"), 0);
+    ASSERT_EQ(utils::is_type("*2"), 0);
+    ASSERT_EQ(utils::is_type("1*4"), 0);
+}
+
+TEST(Utils, invalid_numeric)
+{
+    ASSERT_EQ(utils::is_type("1*2*"), -1);
+    ASSERT_EQ(utils::is_type("**2"), -1);
+    ASSERT_EQ(utils::is_type("*4*"), -1);
+    ASSERT_EQ(utils::is_type("30**"), -1);
+}
+
+TEST(Utils, valid_label)
+{
+    ASSERT_EQ(utils::is_type("A"), 1);
+    ASSERT_EQ(utils::is_type("c1"), 1);
+    ASSERT_EQ(utils::is_type("o1_"), 1);
+    ASSERT_EQ(utils::is_type("C1'"), 1);
+    ASSERT_EQ(utils::is_type("N2\"-C1'"), 1);
+    ASSERT_EQ(utils::is_type("[N2\"][C1']"), 1);
+    ASSERT_EQ(utils::is_type("@X2=&X1"), 1);
+    ASSERT_EQ(utils::is_type("|Na|Cl|H2O|"), 1);
+    ASSERT_EQ(utils::is_type("CA(1)/CB(1)"), 1);
+    ASSERT_EQ(utils::is_type("A-B"), 1); // ASCII
+    ASSERT_EQ(utils::is_type("A−B"), 1); // UTF-8
+}
+
+TEST(Utils, invalid_label)
+{
+    ASSERT_EQ(utils::is_type("1A"), -1);
+    ASSERT_EQ(utils::is_type("#c"), -1);
+    ASSERT_EQ(utils::is_type("*B"), -1);
+    ASSERT_EQ(utils::is_type(" B"), -1);
+    ASSERT_EQ(utils::is_type("A "), -1);
+    ASSERT_EQ(utils::is_type("A B"), -1);
+    ASSERT_EQ(utils::is_type("\tB"), -1);
+    ASSERT_EQ(utils::is_type("C\n"), -1);
+    ASSERT_EQ(utils::is_type("d\r"), -1);
+    ASSERT_EQ(utils::is_type(""), -1);
+}
+
 TEST(Utils, strmatch_beg)
 {
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "^rigid"));