diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
index 7d1f1a417b..a4fc5b7b4f 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -111,6 +111,7 @@ src/exceptions.h          @rbberger
 src/fix_nh.*              @athomps
 src/info.*                @akohlmey @rbberger
 src/timer.*               @akohlmey
+src/min*                  @sjplimp @stanmoore1
 
 # tools
 tools/msi2lmp/*       @akohlmey
diff --git a/cmake/Modules/FindNetCDF.cmake b/cmake/Modules/FindNetCDF.cmake
index a28c959acf..2a992b6b3b 100644
--- a/cmake/Modules/FindNetCDF.cmake
+++ b/cmake/Modules/FindNetCDF.cmake
@@ -46,10 +46,14 @@ endif()
 find_path (NETCDF_INCLUDE_DIR netcdf.h
   HINTS "${NETCDF_DIR}/include")
 mark_as_advanced (NETCDF_INCLUDE_DIR)
+
 set (NETCDF_C_INCLUDE_DIRS ${NETCDF_INCLUDE_DIR})
 
+string(REGEX REPLACE "/include/?$" ""
+  NETCDF_LIB_HINT ${NETCDF_INCLUDE_DIR})
+
 find_library (NETCDF_LIBRARY NAMES netcdf
-  HINTS "${NETCDF_DIR}/lib")
+  HINTS "${NETCDF_DIR}" "${NETCDF_LIB_HINT}" PATH_SUFFIXES lib lib64)
 mark_as_advanced (NETCDF_LIBRARY)
 
 set (NETCDF_C_LIBRARIES ${NETCDF_LIBRARY})
diff --git a/cmake/Modules/FindPNetCDF.cmake b/cmake/Modules/FindPNetCDF.cmake
new file mode 100644
index 0000000000..bc3a5f9538
--- /dev/null
+++ b/cmake/Modules/FindPNetCDF.cmake
@@ -0,0 +1,55 @@
+# source: https://ftp.space.dtu.dk/pub/Ioana/pism0.6.1-10/CMake/FindPNetCDF.cmake
+# license: GPL v3 (https://ftp.space.dtu.dk/pub/Ioana/pism0.6.1-10/COPYING)
+#
+# - Find PNetCDF
+# Find the native PNetCDF includes and library
+#
+#  PNETCDF_INCLUDES    - where to find netcdf.h, etc
+#  PNETCDF_LIBRARIES   - Link these libraries when using NetCDF
+#  PNETCDF_FOUND       - True if PNetCDF was found
+#
+# Normal usage would be:
+#  find_package (PNetCDF REQUIRED)
+#  target_link_libraries (uses_pnetcdf ${PNETCDF_LIBRARIES})
+
+if (PNETCDF_INCLUDES AND PNETCDF_LIBRARIES)
+  # Already in cache, be silent
+  set (PNETCDF_FIND_QUIETLY TRUE)
+endif (PNETCDF_INCLUDES AND PNETCDF_LIBRARIES)
+
+find_path (PNETCDF_INCLUDES pnetcdf.h
+  HINTS "${PNETCDF_ROOT}/include" "$ENV{PNETCDF_ROOT}/include")
+
+string(REGEX REPLACE "/include/?$" ""
+  PNETCDF_LIB_HINT ${PNETCDF_INCLUDES})
+
+find_library (PNETCDF_LIBRARIES
+  NAMES pnetcdf
+  HINTS ${PNETCDF_LIB_HINT} PATH_SUFFIXES lib lib64)
+
+if ((NOT PNETCDF_LIBRARIES) OR (NOT PNETCDF_INCLUDES))
+  message(STATUS "Trying to find PNetCDF using LD_LIBRARY_PATH (we're desperate)...")
+
+  file(TO_CMAKE_PATH "$ENV{LD_LIBRARY_PATH}" LD_LIBRARY_PATH)
+
+  find_library(PNETCDF_LIBRARIES
+    NAMES pnetcdf
+    HINTS ${LD_LIBRARY_PATH})
+
+  if (PNETCDF_LIBRARIES)
+    get_filename_component(PNETCDF_LIB_DIR ${PNETCDF_LIBRARIES} PATH)
+    string(REGEX REPLACE "/(lib|lib64)/?$" "/include"
+      PNETCDF_H_HINT ${PNETCDF_LIB_DIR})
+
+    find_path (PNETCDF_INCLUDES pnetcdf.h
+      HINTS ${PNETCDF_H_HINT}
+      DOC "Path to pnetcdf.h")
+  endif()
+endif()
+
+# handle the QUIETLY and REQUIRED arguments and set PNETCDF_FOUND to TRUE if
+# all listed variables are TRUE
+include (FindPackageHandleStandardArgs)
+find_package_handle_standard_args (PNetCDF DEFAULT_MSG PNETCDF_LIBRARIES PNETCDF_INCLUDES)
+
+mark_as_advanced (PNETCDF_LIBRARIES PNETCDF_INCLUDES)
diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 8d17225760..a75e248097 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -5,6 +5,16 @@ if(PKG_KIM)
     include_directories(${CURL_INCLUDE_DIRS})
     list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})
     add_definitions(-DLMP_KIM_CURL)
+    set(LMP_DEBUG_CURL OFF CACHE STRING "Set libcurl verbose mode on/off. If on, it displays a lot of verbose information about its operations.")
+    mark_as_advanced(LMP_DEBUG_CURL)
+    if(LMP_DEBUG_CURL)
+      add_definitions(-DLMP_DEBUG_CURL)
+    endif()
+    set(LMP_NO_SSL_CHECK OFF CACHE STRING "Tell libcurl to not verify the peer. If on, the connection succeeds regardless of the names in the certificate. Insecure - Use with caution!")
+    mark_as_advanced(LMP_NO_SSL_CHECK)
+    if(LMP_NO_SSL_CHECK)
+      add_definitions(-DLMP_NO_SSL_CHECK)
+    endif()
   endif()
   find_package(KIM-API QUIET)
   if(KIM-API_FOUND)
diff --git a/cmake/Modules/Packages/USER-NETCDF.cmake b/cmake/Modules/Packages/USER-NETCDF.cmake
index a90725bbbc..f60c046ab9 100644
--- a/cmake/Modules/Packages/USER-NETCDF.cmake
+++ b/cmake/Modules/Packages/USER-NETCDF.cmake
@@ -1,6 +1,24 @@
 if(PKG_USER-NETCDF)
-  find_package(NetCDF REQUIRED)
-  include_directories(${NETCDF_INCLUDE_DIRS})
-  list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES})
-  add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
+  # USER-NETCDF can use NetCDF, Parallel NetCDF (PNetCDF), or both. At least one necessary.
+  # NetCDF library enables dump sytle "netcdf", while PNetCDF enables dump style "netcdf/mpiio"
+  find_package(NetCDF)
+  if(NETCDF_FOUND)
+    find_package(PNetCDF)
+  else(NETCDF_FOUND)
+    find_package(PNetCDF REQUIRED)
+  endif(NETCDF_FOUND)
+
+  if(NETCDF_FOUND)
+    include_directories(${NETCDF_INCLUDE_DIRS})
+    list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES})
+    add_definitions(-DLMP_HAS_NETCDF)
+  endif(NETCDF_FOUND)
+
+  if(PNETCDF_FOUND)
+    include_directories(${PNETCDF_INCLUDES})
+    list(APPEND LAMMPS_LINK_LIBS ${PNETCDF_LIBRARIES})
+    add_definitions(-DLMP_HAS_PNETCDF)
+  endif(PNETCDF_FOUND)
+
+  add_definitions(-DNC_64BIT_DATA=0x0020)
 endif()
diff --git a/doc/lammps.1 b/doc/lammps.1
index a5045be5c4..4355e64961 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "20 November 2019" "2019-11-20"
+.TH LAMMPS "9 January 2020" "2020-01-09"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/.gitignore b/doc/src/.gitignore
index be126ab4aa..e0b9693457 100644
--- a/doc/src/.gitignore
+++ b/doc/src/.gitignore
@@ -1,2 +1,3 @@
-Eqs
-JPG
+/Eqs
+/JPG
+/false_positives.txt
diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 6162940015..c02b24641e 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -195,12 +195,32 @@ minutes to hours) to build.  Of course you only need to do that once.)
 .. parsed-literal::
 
    -D DOWNLOAD_KIM=value           # download OpenKIM API v2 for build, value = no (default) or yes
+   -D LMP_DEBUG_CURL=value         # set libcurl verbose mode on/off, value = off (default) or on
+   -D LMP_NO_SSL_CHECK=value       # tell libcurl to not verify the peer, value = no (default) or yes
 
 If DOWNLOAD\_KIM is set, the KIM library will be downloaded and built
 inside the CMake build directory.  If the KIM library is already on
 your system (in a location CMake cannot find it), set the PKG\_CONFIG\_PATH
 environment variable so that libkim-api can be found.
 
+For using KIM web queries.
+
+If LMP\_DEBUG\_CURL is set, the libcurl verbose mode will be on, and any
+libcurl calls within the KIM web query display a lot of information about
+libcurl operations. You hardly ever want this set in production use, you will
+almost always want this when you debug/report problems.
+
+The libcurl performs peer SSL certificate verification by default. This
+verification is done using a CA certificate store that the SSL library can
+use to make sure the peer's server certificate is valid. If SSL reports an
+error ("certificate verify failed") during the handshake and thus refuses
+further communication with that server, you can set LMP\_NO\_SSL\_CHECK.
+If LMP\_NO\_SSL\_CHECK is set, libcurl does not verify the peer and connection
+succeeds regardless of the names in the certificate. This option is insecure.
+As an alternative, you can specify your own CA cert path by setting the
+environment variable CURL\_CA\_BUNDLE to the path of your choice. A call to the
+KIM web query would get this value from the environmental variable.
+
 **Traditional make**\ :
 
 You can download and build the KIM library manually if you prefer;
diff --git a/doc/src/Commands.rst b/doc/src/Commands.rst
index e845faa903..f192d6a59d 100644
--- a/doc/src/Commands.rst
+++ b/doc/src/Commands.rst
@@ -27,8 +27,3 @@ commands in it are used to define a LAMMPS simulation.
    :maxdepth: 1
 
    Commands_removed
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index 583e9e3c3a..d47c3299d0 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -1,59 +1,135 @@
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`General commands <Commands_all>` | :doc:`Fix styles <Commands_fix>`   | :doc:`Compute styles <Commands_compute>` |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`Pair styles <Commands_pair>`     | :doc:`Bond styles <Commands_bond>` | :ref:`Angle styles <angle>`              |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :ref:`Dihedral styles <dihedral>`      | :ref:`Improper styles <improper>`  | :doc:`KSpace styles <Commands_kspace>`   |
-+----------------------------------------+------------------------------------+------------------------------------------+
+.. table_from_list::
+   :columns: 3
+
+   * :doc:`General commands <Commands_all>`
+   * :doc:`Fix styles <Commands_fix>`
+   * :doc:`Compute styles <Commands_compute>`
+   * :doc:`Pair styles <Commands_pair>`
+   * :ref:`Bond styles <bond>`
+   * :ref:`Angle styles <angle>`
+   * :ref:`Dihedral styles <dihedral>`
+   * :ref:`Improper styles <improper>`
+   * :doc:`KSpace styles <Commands_kspace>`
 
 General commands
 ================
 
 An alphabetic list of all general LAMMPS commands.
 
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`angle\_coeff <angle_coeff>`       | :doc:`angle\_style <angle_style>`       | :doc:`atom\_modify <atom_modify>`       | :doc:`atom\_style <atom_style>`         | :doc:`balance <balance>`                    | :doc:`bond\_coeff <bond_coeff>`         |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`bond\_style <bond_style>`         | :doc:`bond\_write <bond_write>`         | :doc:`boundary <boundary>`              | :doc:`box <box>`                        | :doc:`change\_box <change_box>`             | :doc:`clear <clear>`                    |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`comm\_modify <comm_modify>`       | :doc:`comm\_style <comm_style>`         | :doc:`compute <compute>`                | :doc:`compute\_modify <compute_modify>` | :doc:`create\_atoms <create_atoms>`         | :doc:`create\_bonds <create_bonds>`     |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`create\_box <create_box>`         | :doc:`delete\_atoms <delete_atoms>`     | :doc:`delete\_bonds <delete_bonds>`     | :doc:`dielectric <dielectric>`          | :doc:`dihedral\_coeff <dihedral_coeff>`     | :doc:`dihedral\_style <dihedral_style>` |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`dimension <dimension>`            | :doc:`displace\_atoms <displace_atoms>` | :doc:`dump <dump>`                      | :doc:`dump adios <dump_adios>`          | :doc:`dump image <dump_image>`              | :doc:`dump movie <dump_image>`          |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`dump netcdf <dump_netcdf>`        | :doc:`dump netcdf/mpiio <dump_netcdf>`  | :doc:`dump vtk <dump_vtk>`              | :doc:`dump\_modify <dump_modify>`       | :doc:`dynamical\_matrix <dynamical_matrix>` | :doc:`echo <echo>`                      |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`fix <fix>`                        | :doc:`fix\_modify <fix_modify>`         | :doc:`group <group>`                    | :doc:`group2ndx <group2ndx>`            | :doc:`hyper <hyper>`                        | :doc:`if <if>`                          |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`info <info>`                      | :doc:`improper\_coeff <improper_coeff>` | :doc:`improper\_style <improper_style>` | :doc:`include <include>`                | :doc:`jump <jump>`                          | :doc:`kim\_init <kim_commands>`         |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`kim\_interactions <kim_commands>` | :doc:`kim\_query <kim_commands>`        | :doc:`kspace\_modify <kspace_modify>`   | :doc:`kspace\_style <kspace_style>`     | :doc:`label <label>`                        | :doc:`lattice <lattice>`                |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`log <log>`                        | :doc:`mass <mass>`                      | :doc:`message <message>`                | :doc:`minimize <minimize>`              | :doc:`min\_modify <min_modify>`             | :doc:`min\_style <min_style>`           |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`min\_style spin <min_spin>`       | :doc:`molecule <molecule>`              | :doc:`ndx2group <group2ndx>`            | :doc:`neb <neb>`                        | :doc:`neb/spin <neb_spin>`                  | :doc:`neigh\_modify <neigh_modify>`     |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`neighbor <neighbor>`              | :doc:`newton <newton>`                  | :doc:`next <next>`                      | :doc:`package <package>`                | :doc:`pair\_coeff <pair_coeff>`             | :doc:`pair\_modify <pair_modify>`       |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`pair\_style <pair_style>`         | :doc:`pair\_write <pair_write>`         | :doc:`partition <partition>`            | :doc:`prd <prd>`                        | :doc:`print <print>`                        | :doc:`processors <processors>`          |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`python <python>`                  | :doc:`quit <quit>`                      | :doc:`read\_data <read_data>`           | :doc:`read\_dump <read_dump>`           | :doc:`read\_restart <read_restart>`         | :doc:`region <region>`                  |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`replicate <replicate>`            | :doc:`rerun <rerun>`                    | :doc:`reset\_ids <reset_ids>`           | :doc:`reset\_timestep <reset_timestep>` | :doc:`restart <restart>`                    | :doc:`run <run>`                        |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`run\_style <run_style>`           | :doc:`server <server>`                  | :doc:`set <set>`                        | :doc:`shell <shell>`                    | :doc:`special\_bonds <special_bonds>`       | :doc:`suffix <suffix>`                  |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`tad <tad>`                        | :doc:`temper <temper>`                  | :doc:`temper/grem <temper_grem>`        | :doc:`temper/npt <temper_npt>`          | :doc:`thermo <thermo>`                      | :doc:`thermo\_modify <thermo_modify>`   |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`thermo\_style <thermo_style>`     | :doc:`third\_order <third_order>`       | :doc:`timer <timer>`                    | :doc:`timestep <timestep>`              | :doc:`uncompute <uncompute>`                | :doc:`undump <undump>`                  |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`unfix <unfix>`                    | :doc:`units <units>`                    | :doc:`variable <variable>`              | :doc:`velocity <velocity>`              | :doc:`write\_coeff <write_coeff>`           | :doc:`write\_data <write_data>`         |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
-| :doc:`write\_dump <write_dump>`         | :doc:`write\_restart <write_restart>`   |                                         |                                         |                                             |                                         |
-+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+
+.. table_from_list::
+   :columns: 6
 
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
+   * :doc:`angle_coeff <angle_coeff>`
+   * :doc:`angle_style <angle_style>`
+   * :doc:`atom_modify <atom_modify>`
+   * :doc:`atom_style <atom_style>`
+   * :doc:`balance <balance>`
+   * :doc:`bond_coeff <bond_coeff>`
+   * :doc:`bond\_style <bond_style>`
+   * :doc:`bond\_write <bond_write>`
+   * :doc:`boundary <boundary>`
+   * :doc:`box <box>`
+   * :doc:`change\_box <change_box>`
+   * :doc:`clear <clear>`
+   * :doc:`comm\_modify <comm_modify>`
+   * :doc:`comm\_style <comm_style>`
+   * :doc:`compute <compute>`
+   * :doc:`compute\_modify <compute_modify>`
+   * :doc:`create\_atoms <create_atoms>`
+   * :doc:`create\_bonds <create_bonds>`
+   * :doc:`create\_box <create_box>`
+   * :doc:`delete\_atoms <delete_atoms>`
+   * :doc:`delete\_bonds <delete_bonds>`
+   * :doc:`dielectric <dielectric>`
+   * :doc:`dihedral\_coeff <dihedral_coeff>`
+   * :doc:`dihedral\_style <dihedral_style>`
+   * :doc:`dimension <dimension>`
+   * :doc:`displace\_atoms <displace_atoms>`
+   * :doc:`dump <dump>`
+   * :doc:`dump adios <dump_adios>`
+   * :doc:`dump image <dump_image>`
+   * :doc:`dump movie <dump_image>`
+   * :doc:`dump netcdf <dump_netcdf>`
+   * :doc:`dump netcdf/mpiio <dump_netcdf>`
+   * :doc:`dump vtk <dump_vtk>`
+   * :doc:`dump\_modify <dump_modify>`
+   * :doc:`dynamical\_matrix <dynamical_matrix>`
+   * :doc:`echo <echo>`
+   * :doc:`fix <fix>`
+   * :doc:`fix\_modify <fix_modify>`
+   * :doc:`group <group>`
+   * :doc:`group2ndx <group2ndx>`
+   * :doc:`hyper <hyper>`
+   * :doc:`if <if>`
+   * :doc:`improper\_coeff <improper_coeff>`
+   * :doc:`improper\_style <improper_style>`
+   * :doc:`include <include>`
+   * :doc:`jump <jump>`
+   * :doc:`kim\_init <kim_commands>`
+   * :doc:`kim\_interactions <kim_commands>`
+   * :doc:`kim\_query <kim_commands>`
+   * :doc:`kspace\_modify <kspace_modify>`
+   * :doc:`kspace\_style <kspace_style>`
+   * :doc:`label <label>`
+   * :doc:`lattice <lattice>`
+   * :doc:`log <log>`
+   * :doc:`mass <mass>`
+   * :doc:`message <message>`
+   * :doc:`minimize <minimize>`
+   * :doc:`min\_modify <min_modify>`
+   * :doc:`min\_style <min_style>`
+   * :doc:`min\_style spin <min_spin>`
+   * :doc:`molecule <molecule>`
+   * :doc:`ndx2group <group2ndx>`
+   * :doc:`neb <neb>`
+   * :doc:`neb/spin <neb_spin>`
+   * :doc:`neigh\_modify <neigh_modify>`
+   * :doc:`neighbor <neighbor>`
+   * :doc:`newton <newton>`
+   * :doc:`next <next>`
+   * :doc:`package <package>`
+   * :doc:`pair\_coeff <pair_coeff>`
+   * :doc:`pair\_modify <pair_modify>`
+   * :doc:`pair\_write <pair_write>`
+   * :doc:`partition <partition>`
+   * :doc:`prd <prd>`
+   * :doc:`print <print>`
+   * :doc:`processors <processors>`
+   * :doc:`python <python>`
+   * :doc:`quit <quit>`
+   * :doc:`read\_data <read_data>`
+   * :doc:`read\_dump <read_dump>`
+   * :doc:`read\_restart <read_restart>`
+   * :doc:`region <region>`
+   * :doc:`replicate <replicate>`
+   * :doc:`rerun <rerun>`
+   * :doc:`reset\_ids <reset_ids>`
+   * :doc:`reset\_timestep <reset_timestep>`
+   * :doc:`restart <restart>`
+   * :doc:`run <run>`
+   * :doc:`run\_style <run_style>`
+   * :doc:`server <server>`
+   * :doc:`set <set>`
+   * :doc:`shell <shell>`
+   * :doc:`special\_bonds <special_bonds>`
+   * :doc:`suffix <suffix>`
+   * :doc:`tad <tad>`
+   * :doc:`temper <temper>`
+   * :doc:`temper/grem <temper_grem>`
+   * :doc:`temper/npt <temper_npt>`
+   * :doc:`thermo <thermo>`
+   * :doc:`thermo\_modify <thermo_modify>`
+   * :doc:`thermo\_style <thermo_style>`
+   * :doc:`third\_order <third_order>`
+   * :doc:`timer <timer>`
+   * :doc:`timestep <timestep>`
+   * :doc:`uncompute <uncompute>`
+   * :doc:`undump <undump>`
+   * :doc:`unfix <unfix>`
+   * :doc:`units <units>`
+   * :doc:`variable <variable>`
+   * :doc:`velocity <velocity>`
+   * :doc:`write\_coeff <write_coeff>`
+   * :doc:`write\_data <write_data>`
+   * :doc:`write\_dump <write_dump>`
+   * :doc:`write\_restart <write_restart>`
diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index 2eb6c1f8c7..dbf7344394 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -1,112 +1,169 @@
+.. table_from_list::
+   :columns: 3
+
+   * :doc:`General commands <Commands_all>`
+   * :doc:`Fix styles <Commands_fix>`
+   * :doc:`Compute styles <Commands_compute>`
+   * :doc:`Pair styles <Commands_pair>`
+   * :ref:`Bond styles <bond>`
+   * :ref:`Angle styles <angle>`
+   * :ref:`Dihedral styles <dihedral>`
+   * :ref:`Improper styles <improper>`
+   * :doc:`KSpace styles <Commands_kspace>`
+
 .. _bond:
 
-Bond\_style potentials
-=================================
+bond_style potentials
+=====================
 
-All LAMMPS :doc:`bond\_style <bond_style>` commands.  Some styles have
+All LAMMPS :doc:`bond_style <bond_style>` commands.  Some styles have
 accelerated versions.  This is indicated by additional letters in
 parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
 OPT.
 
-+---------------------------------------+-------------------------------------------------+---------------------------------------------------------+---------------------------------+
-| :doc:`none <bond_none>`               | :doc:`zero <bond_zero>`                         | :doc:`hybrid <bond_hybrid>`                             |                                 |
-+---------------------------------------+-------------------------------------------------+---------------------------------------------------------+---------------------------------+
-|                                       |                                                 |                                                         |                                 |
-+---------------------------------------+-------------------------------------------------+---------------------------------------------------------+---------------------------------+
-| :doc:`class2 (ko) <bond_class2>`      | :doc:`fene (iko) <bond_fene>`                   | :doc:`fene/expand (o) <bond_fene_expand>`               | :doc:`gromos (o) <bond_gromos>` |
-+---------------------------------------+-------------------------------------------------+---------------------------------------------------------+---------------------------------+
-| :doc:`harmonic (iko) <bond_harmonic>` | :doc:`harmonic/shift (o) <bond_harmonic_shift>` | :doc:`harmonic/shift/cut (o) <bond_harmonic_shift_cut>` | :doc:`mm3 <bond_mm3>`           |
-+---------------------------------------+-------------------------------------------------+---------------------------------------------------------+---------------------------------+
-| :doc:`morse (o) <bond_morse>`         | :doc:`nonlinear (o) <bond_nonlinear>`           | :doc:`oxdna/fene <bond_oxdna>`                          | :doc:`oxdna2/fene <bond_oxdna>` |
-+---------------------------------------+-------------------------------------------------+---------------------------------------------------------+---------------------------------+
-| :doc:`quartic (o) <bond_quartic>`     | :doc:`table (o) <bond_table>`                   |                                                         |                                 |
-+---------------------------------------+-------------------------------------------------+---------------------------------------------------------+---------------------------------+
+.. table_from_list::
+   :columns: 4
 
+   * :doc:`none <bond_none>`
+   * :doc:`zero <bond_zero>`
+   * :doc:`hybrid <bond_hybrid>`
+   *
+   *
+   *
+   *
+   *
+   * :doc:`class2 (ko) <bond_class2>`
+   * :doc:`fene (iko) <bond_fene>`
+   * :doc:`fene/expand (o) <bond_fene_expand>`
+   * :doc:`gromos (o) <bond_gromos>`
+   * :doc:`harmonic (iko) <bond_harmonic>`
+   * :doc:`harmonic/shift (o) <bond_harmonic_shift>`
+   * :doc:`harmonic/shift/cut (o) <bond_harmonic_shift_cut>`
+   * :doc:`mm3 <bond_mm3>`
+   * :doc:`morse (o) <bond_morse>`
+   * :doc:`nonlinear (o) <bond_nonlinear>`
+   * :doc:`oxdna/fene <bond_oxdna>`
+   * :doc:`oxdna2/fene <bond_oxdna>`
+   * :doc:`quartic (o) <bond_quartic>`
+   * :doc:`table (o) <bond_table>`
+   *
+   *
 
-----------
-
+---
 
 .. _angle:
 
-Angle\_style potentials
-===================================
+angle_style potentials
+======================
 
-All LAMMPS :doc:`angle\_style <angle_style>` commands.  Some styles have
+All LAMMPS :doc:`angle_style <angle_style>` commands.  Some styles have
 accelerated versions.  This is indicated by additional letters in
 parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
 OPT.
 
-+------------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------+
-| :doc:`none <angle_none>`                             | :doc:`zero <angle_zero>`                         | :doc:`hybrid <angle_hybrid>`                       |                                              |
-+------------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------+
-|                                                      |                                                  |                                                    |                                              |
-+------------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------+
-| :doc:`charmm (iko) <angle_charmm>`                   | :doc:`class2 (ko) <angle_class2>`                | :doc:`class2/p6 <angle_class2>`                    | :doc:`cosine (ko) <angle_cosine>`            |
-+------------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------+
-| :doc:`cosine/buck6d <angle_cosine_buck6d>`           | :doc:`cosine/delta (o) <angle_cosine_delta>`     | :doc:`cosine/periodic (o) <angle_cosine_periodic>` | :doc:`cosine/shift (o) <angle_cosine_shift>` |
-+------------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------+
-| :doc:`cosine/shift/exp (o) <angle_cosine_shift_exp>` | :doc:`cosine/squared (o) <angle_cosine_squared>` | :doc:`cross <angle_cross>`                         | :doc:`dipole (o) <angle_dipole>`             |
-+------------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------+
-| :doc:`fourier (o) <angle_fourier>`                   | :doc:`fourier/simple (o) <angle_fourier_simple>` | :doc:`harmonic (iko) <angle_harmonic>`             | :doc:`mm3 <angle_mm3>`                       |
-+------------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------+
-| :doc:`quartic (o) <angle_quartic>`                   | :doc:`sdk (o) <angle_sdk>`                       | :doc:`table (o) <angle_table>`                     |                                              |
-+------------------------------------------------------+--------------------------------------------------+----------------------------------------------------+----------------------------------------------+
+.. table_from_list::
+   :columns: 4
 
+   * :doc:`none <angle_none>`
+   * :doc:`zero <angle_zero>`
+   * :doc:`hybrid <angle_hybrid>`
+   *
+   *
+   *
+   *
+   *
+   * :doc:`charmm (iko) <angle_charmm>`
+   * :doc:`class2 (ko) <angle_class2>`
+   * :doc:`class2/p6 <angle_class2>`
+   * :doc:`cosine (ko) <angle_cosine>`
+   * :doc:`cosine/buck6d <angle_cosine_buck6d>`
+   * :doc:`cosine/delta (o) <angle_cosine_delta>`
+   * :doc:`cosine/periodic (o) <angle_cosine_periodic>`
+   * :doc:`cosine/shift (o) <angle_cosine_shift>`
+   * :doc:`cosine/shift/exp (o) <angle_cosine_shift_exp>`
+   * :doc:`cosine/squared (o) <angle_cosine_squared>`
+   * :doc:`cross <angle_cross>`
+   * :doc:`dipole (o) <angle_dipole>`
+   * :doc:`fourier (o) <angle_fourier>`
+   * :doc:`fourier/simple (o) <angle_fourier_simple>`
+   * :doc:`harmonic (iko) <angle_harmonic>`
+   * :doc:`mm3 <angle_mm3>`
+   * :doc:`quartic (o) <angle_quartic>`
+   * :doc:`sdk (o) <angle_sdk>`
+   * :doc:`table (o) <angle_table>`
+   *
 
-----------
-
+---
 
 .. _dihedral:
 
-Dihedral\_style potentials
-=========================================
+dihedral_style potentials
+=========================
 
-All LAMMPS :doc:`dihedral\_style <dihedral_style>` commands.  Some styles
+All LAMMPS :doc:`dihedral_style <dihedral_style>` commands.  Some styles
 have accelerated versions.  This is indicated by additional letters in
 parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
 OPT.
 
-+-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`none <dihedral_none>`               | :doc:`zero <dihedral_zero>`               | :doc:`hybrid <dihedral_hybrid>`           |                                                         |
-+-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+
-|                                           |                                           |                                           |                                                         |
-+-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`charmm (iko) <dihedral_charmm>`     | :doc:`charmmfsw <dihedral_charmm>`        | :doc:`class2 (ko) <dihedral_class2>`      | :doc:`cosine/shift/exp (o) <dihedral_cosine_shift_exp>` |
-+-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`fourier (io) <dihedral_fourier>`    | :doc:`harmonic (iko) <dihedral_harmonic>` | :doc:`helix (o) <dihedral_helix>`         | :doc:`multi/harmonic (o) <dihedral_multi_harmonic>`     |
-+-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`nharmonic (o) <dihedral_nharmonic>` | :doc:`opls (iko) <dihedral_opls>`         | :doc:`quadratic (o) <dihedral_quadratic>` | :doc:`spherical <dihedral_spherical>`                   |
-+-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`table (o) <dihedral_table>`         | :doc:`table/cut <dihedral_table_cut>`     |                                           |                                                         |
-+-------------------------------------------+-------------------------------------------+-------------------------------------------+---------------------------------------------------------+
 
+.. table_from_list::
+   :columns: 4
 
-----------
-
+   * :doc:`none <dihedral_none>`
+   * :doc:`zero <dihedral_zero>`
+   * :doc:`hybrid <dihedral_hybrid>`
+   *
+   *
+   *
+   *
+   *
+   * :doc:`charmm (iko) <dihedral_charmm>`
+   * :doc:`charmmfsw <dihedral_charmm>`
+   * :doc:`class2 (ko) <dihedral_class2>`
+   * :doc:`cosine/shift/exp (o) <dihedral_cosine_shift_exp>`
+   * :doc:`fourier (io) <dihedral_fourier>`
+   * :doc:`harmonic (iko) <dihedral_harmonic>`
+   * :doc:`helix (o) <dihedral_helix>`
+   * :doc:`multi/harmonic (o) <dihedral_multi_harmonic>`
+   * :doc:`nharmonic (o) <dihedral_nharmonic>`
+   * :doc:`opls (iko) <dihedral_opls>`
+   * :doc:`quadratic (o) <dihedral_quadratic>`
+   * :doc:`spherical <dihedral_spherical>`
+   * :doc:`table (o) <dihedral_table>`
+   * :doc:`table/cut <dihedral_table_cut>`
+   *
+   *
 
 .. _improper:
 
-Improper\_style potentials
-=========================================
+improper_style potentials
+=========================
 
 All LAMMPS :doc:`improper\_style <improper_style>` commands.  Some styles
 have accelerated versions.  This is indicated by additional letters in
 parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
 OPT.
 
-+--------------------------------------+-----------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`none <improper_none>`          | :doc:`zero <improper_zero>`             | :doc:`hybrid <improper_hybrid>`           |                                                         |
-+--------------------------------------+-----------------------------------------+-------------------------------------------+---------------------------------------------------------+
-|                                      |                                         |                                           |                                                         |
-+--------------------------------------+-----------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`class2 (ko) <improper_class2>` | :doc:`cossq (o) <improper_cossq>`       | :doc:`cvff (io) <improper_cvff>`          | :doc:`distance <improper_distance>`                     |
-+--------------------------------------+-----------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`distharm <improper_distharm>`  | :doc:`fourier (o) <improper_fourier>`   | :doc:`harmonic (iko) <improper_harmonic>` | :doc:`inversion/harmonic <improper_inversion_harmonic>` |
-+--------------------------------------+-----------------------------------------+-------------------------------------------+---------------------------------------------------------+
-| :doc:`ring (o) <improper_ring>`      | :doc:`sqdistharm <improper_sqdistharm>` | :doc:`umbrella (o) <improper_umbrella>`   |                                                         |
-+--------------------------------------+-----------------------------------------+-------------------------------------------+---------------------------------------------------------+
+.. table_from_list::
+   :columns: 4
 
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
+   * :doc:`none <improper_none>`
+   * :doc:`zero <improper_zero>`
+   * :doc:`hybrid <improper_hybrid>`
+   *
+   *
+   *
+   *
+   *
+   * :doc:`class2 (ko) <improper_class2>`
+   * :doc:`cossq (o) <improper_cossq>`
+   * :doc:`cvff (io) <improper_cvff>`
+   * :doc:`distance <improper_distance>`
+   * :doc:`distharm <improper_distharm>`
+   * :doc:`fourier (o) <improper_fourier>`
+   * :doc:`harmonic (iko) <improper_harmonic>`
+   * :doc:`inversion/harmonic <improper_inversion_harmonic>`
+   * :doc:`ring (o) <improper_ring>`
+   * :doc:`sqdistharm <improper_sqdistharm>`
+   * :doc:`umbrella (o) <improper_umbrella>`
+   *
diff --git a/doc/src/Commands_category.rst b/doc/src/Commands_category.rst
index 14a354ad13..b1b0e0cadc 100644
--- a/doc/src/Commands_category.rst
+++ b/doc/src/Commands_category.rst
@@ -130,8 +130,3 @@ Input script control:
 * :doc:`quit <quit>`,
 * :doc:`shell <shell>`,
 * :doc:`variable <variable>`
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst
index ab30339035..01943ac803 100644
--- a/doc/src/Commands_compute.rst
+++ b/doc/src/Commands_compute.rst
@@ -1,10 +1,15 @@
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`General commands <Commands_all>` | :doc:`Fix styles <Commands_fix>`   | :doc:`Compute styles <Commands_compute>` |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`Pair styles <Commands_pair>`     | :doc:`Bond styles <Commands_bond>` | :ref:`Angle styles <angle>`              |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :ref:`Dihedral styles <dihedral>`      | :ref:`Improper styles <improper>`  | :doc:`KSpace styles <Commands_kspace>`   |
-+----------------------------------------+------------------------------------+------------------------------------------+
+.. table_from_list::
+   :columns: 3
+
+   * :doc:`General commands <Commands_all>`
+   * :doc:`Fix styles <Commands_fix>`
+   * :doc:`Compute styles <Commands_compute>`
+   * :doc:`Pair styles <Commands_pair>`
+   * :ref:`Bond styles <bond>`
+   * :ref:`Angle styles <angle>`
+   * :ref:`Dihedral styles <dihedral>`
+   * :ref:`Improper styles <improper>`
+   * :doc:`KSpace styles <Commands_kspace>`
 
 Compute commands
 ================
@@ -14,57 +19,150 @@ Some styles have accelerated versions.  This is indicated by
 additional letters in parenthesis: g = GPU, i = USER-INTEL, k =
 KOKKOS, o = USER-OMP, t = OPT.
 
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`ackland/atom <compute_ackland_atom>`                 | :doc:`adf <compute_adf>`                               | :doc:`aggregate/atom <compute_cluster_atom>`                     | :doc:`angle <compute_angle>`                                 | :doc:`angle/local <compute_angle_local>`                 | :doc:`angmom/chunk <compute_angmom_chunk>`                   |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`basal/atom <compute_basal_atom>`                     | :doc:`body/local <compute_body_local>`                 | :doc:`bond <compute_bond>`                                       | :doc:`bond/local <compute_bond_local>`                       | :doc:`centro/atom <compute_centro_atom>`                 | :doc:`centroid/stress/atom <compute_stress_atom>`            |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`chunk/atom <compute_chunk_atom>`                     | :doc:`chunk/spread/atom <compute_chunk_spread_atom>`   | :doc:`cluster/atom <compute_cluster_atom>`                       | :doc:`cna/atom <compute_cna_atom>`                           | :doc:`cnp/atom <compute_cnp_atom>`                       | :doc:`com <compute_com>`                                     |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`com/chunk <compute_com_chunk>`                       | :doc:`contact/atom <compute_contact_atom>`             | :doc:`coord/atom <compute_coord_atom>`                           | :doc:`damage/atom <compute_damage_atom>`                     | :doc:`dihedral <compute_dihedral>`                       | :doc:`dihedral/local <compute_dihedral_local>`               |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`dilatation/atom <compute_dilatation_atom>`           | :doc:`dipole/chunk <compute_dipole_chunk>`             | :doc:`displace/atom <compute_displace_atom>`                     | :doc:`dpd <compute_dpd>`                                     | :doc:`dpd/atom <compute_dpd_atom>`                       | :doc:`edpd/temp/atom <compute_edpd_temp_atom>`               |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`entropy/atom <compute_entropy_atom>`                 | :doc:`erotate/asphere <compute_erotate_asphere>`       | :doc:`erotate/rigid <compute_erotate_rigid>`                     | :doc:`erotate/sphere <compute_erotate_sphere>`               | :doc:`erotate/sphere/atom <compute_erotate_sphere_atom>` | :doc:`event/displace <compute_event_displace>`               |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`fep <compute_fep>`                                   | :doc:`force/tally <compute_tally>`                     | :doc:`fragment/atom <compute_cluster_atom>`                      | :doc:`global/atom <compute_global_atom>`                     | :doc:`group/group <compute_group_group>`                 | :doc:`gyration <compute_gyration>`                           |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`gyration/chunk <compute_gyration_chunk>`             | :doc:`gyration/shape <compute_gyration_shape>`         | :doc:`gyration/shape/chunk <compute_gyration_shape_chunk>`       | :doc:`heat/flux <compute_heat_flux>`                         | :doc:`heat/flux/tally <compute_tally>`                   | :doc:`hexorder/atom <compute_hexorder_atom>`                 |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`hma <compute_hma>`                                   | :doc:`improper <compute_improper>`                     | :doc:`improper/local <compute_improper_local>`                   | :doc:`inertia/chunk <compute_inertia_chunk>`                 | :doc:`ke <compute_ke>`                                   | :doc:`ke/atom <compute_ke_atom>`                             |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`ke/atom/eff <compute_ke_atom_eff>`                   | :doc:`ke/eff <compute_ke_eff>`                         | :doc:`ke/rigid <compute_ke_rigid>`                               | :doc:`meso/e/atom <compute_meso_e_atom>`                     | :doc:`meso/rho/atom <compute_meso_rho_atom>`             | :doc:`meso/t/atom <compute_meso_t_atom>`                     |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`momentum <compute_momentum>`                         | :doc:`msd <compute_msd>`                               | :doc:`msd/chunk <compute_msd_chunk>`                             | :doc:`msd/nongauss <compute_msd_nongauss>`                   | :doc:`omega/chunk <compute_omega_chunk>`                 | :doc:`orientorder/atom <compute_orientorder_atom>`           |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`pair <compute_pair>`                                 | :doc:`pair/local <compute_pair_local>`                 | :doc:`pe <compute_pe>`                                           | :doc:`pe/atom <compute_pe_atom>`                             | :doc:`pe/mol/tally <compute_tally>`                      | :doc:`pe/tally <compute_tally>`                              |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`plasticity/atom <compute_plasticity_atom>`           | :doc:`pressure <compute_pressure>`                     | :doc:`pressure/cylinder <compute_pressure_cylinder>`             | :doc:`pressure/uef <compute_pressure_uef>`                   | :doc:`property/atom <compute_property_atom>`             | :doc:`property/chunk <compute_property_chunk>`               |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`property/local <compute_property_local>`             | :doc:`ptm/atom <compute_ptm_atom>`                     | :doc:`rdf <compute_rdf>`                                         | :doc:`reduce <compute_reduce>`                               | :doc:`reduce/chunk <compute_reduce_chunk>`               | :doc:`reduce/region <compute_reduce>`                        |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`rigid/local <compute_rigid_local>`                   | :doc:`saed <compute_saed>`                             | :doc:`slice <compute_slice>`                                     | :doc:`smd/contact/radius <compute_smd_contact_radius>`       | :doc:`smd/damage <compute_smd_damage>`                   | :doc:`smd/hourglass/error <compute_smd_hourglass_error>`     |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`smd/internal/energy <compute_smd_internal_energy>`   | :doc:`smd/plastic/strain <compute_smd_plastic_strain>` | :doc:`smd/plastic/strain/rate <compute_smd_plastic_strain_rate>` | :doc:`smd/rho <compute_smd_rho>`                             | :doc:`smd/tlsph/defgrad <compute_smd_tlsph_defgrad>`     | :doc:`smd/tlsph/dt <compute_smd_tlsph_dt>`                   |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`smd/tlsph/num/neighs <compute_smd_tlsph_num_neighs>` | :doc:`smd/tlsph/shape <compute_smd_tlsph_shape>`       | :doc:`smd/tlsph/strain <compute_smd_tlsph_strain>`               | :doc:`smd/tlsph/strain/rate <compute_smd_tlsph_strain_rate>` | :doc:`smd/tlsph/stress <compute_smd_tlsph_stress>`       | :doc:`smd/triangle/vertices <compute_smd_triangle_vertices>` |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`smd/ulsph/num/neighs <compute_smd_ulsph_num_neighs>` | :doc:`smd/ulsph/strain <compute_smd_ulsph_strain>`     | :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>`     | :doc:`smd/ulsph/stress <compute_smd_ulsph_stress>`           | :doc:`smd/vol <compute_smd_vol>`                         | :doc:`sna/atom <compute_sna_atom>`                           |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`snad/atom <compute_sna_atom>`                        | :doc:`snav/atom <compute_sna_atom>`                    | :doc:`spin <compute_spin>`                                       | :doc:`stress/atom <compute_stress_atom>`                     | :doc:`stress/mop <compute_stress_mop>`                   | :doc:`stress/mop/profile <compute_stress_mop>`               |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`stress/tally <compute_tally>`                        | :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>`             | :doc:`temp (k) <compute_temp>`                                   | :doc:`temp/asphere <compute_temp_asphere>`                   | :doc:`temp/body <compute_temp_body>`                     | :doc:`temp/chunk <compute_temp_chunk>`                       |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`temp/com <compute_temp_com>`                         | :doc:`temp/cs <compute_temp_cs>`                       | :doc:`temp/deform <compute_temp_deform>`                         | :doc:`temp/deform/eff <compute_temp_deform_eff>`             | :doc:`temp/drude <compute_temp_drude>`                   | :doc:`temp/eff <compute_temp_eff>`                           |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`temp/partial <compute_temp_partial>`                 | :doc:`temp/profile <compute_temp_profile>`             | :doc:`temp/ramp <compute_temp_ramp>`                             | :doc:`temp/region <compute_temp_region>`                     | :doc:`temp/region/eff <compute_temp_region_eff>`         | :doc:`temp/rotate <compute_temp_rotate>`                     |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`temp/sphere <compute_temp_sphere>`                   | :doc:`temp/uef <compute_temp_uef>`                     | :doc:`ti <compute_ti>`                                           | :doc:`torque/chunk <compute_torque_chunk>`                   | :doc:`vacf <compute_vacf>`                               | :doc:`vcm/chunk <compute_vcm_chunk>`                         |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
-| :doc:`voronoi/atom <compute_voronoi_atom>`                 | :doc:`xrd <compute_xrd>`                               |                                                                  |                                                              |                                                          |                                                              |
-+------------------------------------------------------------+--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+
+.. table_from_list::
+   :columns: 6
 
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
+   * :doc:`ackland/atom <compute_ackland_atom>`
+   * :doc:`adf <compute_adf>`
+   * :doc:`aggregate/atom <compute_cluster_atom>`
+   * :doc:`angle <compute_angle>`
+   * :doc:`angle/local <compute_angle_local>`
+   * :doc:`angmom/chunk <compute_angmom_chunk>`
+   * :doc:`basal/atom <compute_basal_atom>`
+   * :doc:`body/local <compute_body_local>`
+   * :doc:`bond <compute_bond>`
+   * :doc:`bond/local <compute_bond_local>`
+   * :doc:`centro/atom <compute_centro_atom>`
+   * :doc:`centroid/stress/atom <compute_stress_atom>`
+   * :doc:`chunk/atom <compute_chunk_atom>`
+   * :doc:`chunk/spread/atom <compute_chunk_spread_atom>`
+   * :doc:`cluster/atom <compute_cluster_atom>`
+   * :doc:`cna/atom <compute_cna_atom>`
+   * :doc:`cnp/atom <compute_cnp_atom>`
+   * :doc:`com <compute_com>`
+   * :doc:`com/chunk <compute_com_chunk>`
+   * :doc:`contact/atom <compute_contact_atom>`
+   * :doc:`coord/atom <compute_coord_atom>`
+   * :doc:`damage/atom <compute_damage_atom>`
+   * :doc:`dihedral <compute_dihedral>`
+   * :doc:`dihedral/local <compute_dihedral_local>`
+   * :doc:`dilatation/atom <compute_dilatation_atom>`
+   * :doc:`dipole/chunk <compute_dipole_chunk>`
+   * :doc:`displace/atom <compute_displace_atom>`
+   * :doc:`dpd <compute_dpd>`
+   * :doc:`dpd/atom <compute_dpd_atom>`
+   * :doc:`edpd/temp/atom <compute_edpd_temp_atom>`
+   * :doc:`entropy/atom <compute_entropy_atom>`
+   * :doc:`erotate/asphere <compute_erotate_asphere>`
+   * :doc:`erotate/rigid <compute_erotate_rigid>`
+   * :doc:`erotate/sphere <compute_erotate_sphere>`
+   * :doc:`erotate/sphere/atom <compute_erotate_sphere_atom>`
+   * :doc:`event/displace <compute_event_displace>`
+   * :doc:`fep <compute_fep>`
+   * :doc:`force/tally <compute_tally>`
+   * :doc:`fragment/atom <compute_cluster_atom>`
+   * :doc:`global/atom <compute_global_atom>`
+   * :doc:`group/group <compute_group_group>`
+   * :doc:`gyration <compute_gyration>`
+   * :doc:`gyration/chunk <compute_gyration_chunk>`
+   * :doc:`gyration/shape <compute_gyration_shape>`
+   * :doc:`gyration/shape/chunk <compute_gyration_shape_chunk>`
+   * :doc:`heat/flux <compute_heat_flux>`
+   * :doc:`heat/flux/tally <compute_tally>`
+   * :doc:`hexorder/atom <compute_hexorder_atom>`
+   * :doc:`hma <compute_hma>`
+   * :doc:`improper <compute_improper>`
+   * :doc:`improper/local <compute_improper_local>`
+   * :doc:`inertia/chunk <compute_inertia_chunk>`
+   * :doc:`ke <compute_ke>`
+   * :doc:`ke/atom <compute_ke_atom>`
+   * :doc:`ke/atom/eff <compute_ke_atom_eff>`
+   * :doc:`ke/eff <compute_ke_eff>`
+   * :doc:`ke/rigid <compute_ke_rigid>`
+   * :doc:`meso/e/atom <compute_meso_e_atom>`
+   * :doc:`meso/rho/atom <compute_meso_rho_atom>`
+   * :doc:`meso/t/atom <compute_meso_t_atom>`
+   * :doc:`momentum <compute_momentum>`
+   * :doc:`msd <compute_msd>`
+   * :doc:`msd/chunk <compute_msd_chunk>`
+   * :doc:`msd/nongauss <compute_msd_nongauss>`
+   * :doc:`omega/chunk <compute_omega_chunk>`
+   * :doc:`orientorder/atom <compute_orientorder_atom>`
+   * :doc:`pair <compute_pair>`
+   * :doc:`pair/local <compute_pair_local>`
+   * :doc:`pe <compute_pe>`
+   * :doc:`pe/atom <compute_pe_atom>`
+   * :doc:`pe/mol/tally <compute_tally>`
+   * :doc:`pe/tally <compute_tally>`
+   * :doc:`plasticity/atom <compute_plasticity_atom>`
+   * :doc:`pressure <compute_pressure>`
+   * :doc:`pressure/cylinder <compute_pressure_cylinder>`
+   * :doc:`pressure/uef <compute_pressure_uef>`
+   * :doc:`property/atom <compute_property_atom>`
+   * :doc:`property/chunk <compute_property_chunk>`
+   * :doc:`property/local <compute_property_local>`
+   * :doc:`ptm/atom <compute_ptm_atom>`
+   * :doc:`rdf <compute_rdf>`
+   * :doc:`reduce <compute_reduce>`
+   * :doc:`reduce/chunk <compute_reduce_chunk>`
+   * :doc:`reduce/region <compute_reduce>`
+   * :doc:`rigid/local <compute_rigid_local>`
+   * :doc:`saed <compute_saed>`
+   * :doc:`slice <compute_slice>`
+   * :doc:`smd/contact/radius <compute_smd_contact_radius>`
+   * :doc:`smd/damage <compute_smd_damage>`
+   * :doc:`smd/hourglass/error <compute_smd_hourglass_error>`
+   * :doc:`smd/internal/energy <compute_smd_internal_energy>`
+   * :doc:`smd/plastic/strain <compute_smd_plastic_strain>`
+   * :doc:`smd/plastic/strain/rate <compute_smd_plastic_strain_rate>`
+   * :doc:`smd/rho <compute_smd_rho>`
+   * :doc:`smd/tlsph/defgrad <compute_smd_tlsph_defgrad>`
+   * :doc:`smd/tlsph/dt <compute_smd_tlsph_dt>`
+   * :doc:`smd/tlsph/num/neighs <compute_smd_tlsph_num_neighs>`
+   * :doc:`smd/tlsph/shape <compute_smd_tlsph_shape>`
+   * :doc:`smd/tlsph/strain <compute_smd_tlsph_strain>`
+   * :doc:`smd/tlsph/strain/rate <compute_smd_tlsph_strain_rate>`
+   * :doc:`smd/tlsph/stress <compute_smd_tlsph_stress>`
+   * :doc:`smd/triangle/vertices <compute_smd_triangle_vertices>`
+   * :doc:`smd/ulsph/num/neighs <compute_smd_ulsph_num_neighs>`
+   * :doc:`smd/ulsph/strain <compute_smd_ulsph_strain>`
+   * :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>`
+   * :doc:`smd/ulsph/stress <compute_smd_ulsph_stress>`
+   * :doc:`smd/vol <compute_smd_vol>`
+   * :doc:`snap <compute_sna_atom>`
+   * :doc:`sna/atom <compute_sna_atom>`
+   * :doc:`snad/atom <compute_sna_atom>`
+   * :doc:`snav/atom <compute_sna_atom>`
+   * :doc:`spin <compute_spin>`
+   * :doc:`stress/atom <compute_stress_atom>`
+   * :doc:`stress/mop <compute_stress_mop>`
+   * :doc:`stress/mop/profile <compute_stress_mop>`
+   * :doc:`stress/tally <compute_tally>`
+   * :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>`
+   * :doc:`temp (k) <compute_temp>`
+   * :doc:`temp/asphere <compute_temp_asphere>`
+   * :doc:`temp/body <compute_temp_body>`
+   * :doc:`temp/chunk <compute_temp_chunk>`
+   * :doc:`temp/com <compute_temp_com>`
+   * :doc:`temp/cs <compute_temp_cs>`
+   * :doc:`temp/deform <compute_temp_deform>`
+   * :doc:`temp/deform/eff <compute_temp_deform_eff>`
+   * :doc:`temp/drude <compute_temp_drude>`
+   * :doc:`temp/eff <compute_temp_eff>`
+   * :doc:`temp/partial <compute_temp_partial>`
+   * :doc:`temp/profile <compute_temp_profile>`
+   * :doc:`temp/ramp <compute_temp_ramp>`
+   * :doc:`temp/region <compute_temp_region>`
+   * :doc:`temp/region/eff <compute_temp_region_eff>`
+   * :doc:`temp/rotate <compute_temp_rotate>`
+   * :doc:`temp/sphere <compute_temp_sphere>`
+   * :doc:`temp/uef <compute_temp_uef>`
+   * :doc:`ti <compute_ti>`
+   * :doc:`torque/chunk <compute_torque_chunk>`
+   * :doc:`vacf <compute_vacf>`
+   * :doc:`vcm/chunk <compute_vcm_chunk>`
+   * :doc:`voronoi/atom <compute_voronoi_atom>`
+   * :doc:`xrd <compute_xrd>`
+   *
+   *
+   *
diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index cb9afd3497..4cd9a4487c 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -1,10 +1,15 @@
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`General commands <Commands_all>` | :doc:`Fix styles <Commands_fix>`   | :doc:`Compute styles <Commands_compute>` |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`Pair styles <Commands_pair>`     | :doc:`Bond styles <Commands_bond>` | :ref:`Angle styles <angle>`              |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :ref:`Dihedral styles <dihedral>`      | :ref:`Improper styles <improper>`  | :doc:`KSpace styles <Commands_kspace>`   |
-+----------------------------------------+------------------------------------+------------------------------------------+
+.. table_from_list::
+   :columns: 3
+
+   * :doc:`General commands <Commands_all>`
+   * :doc:`Fix styles <Commands_fix>`
+   * :doc:`Compute styles <Commands_compute>`
+   * :doc:`Pair styles <Commands_pair>`
+   * :ref:`Bond styles <bond>`
+   * :ref:`Angle styles <angle>`
+   * :ref:`Dihedral styles <dihedral>`
+   * :ref:`Improper styles <improper>`
+   * :doc:`KSpace styles <Commands_kspace>`
 
 Fix commands
 ============
@@ -14,81 +19,222 @@ have accelerated versions.  This is indicated by additional letters in
 parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
 OPT.
 
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`adapt <fix_adapt>`                         | :doc:`adapt/fep <fix_adapt_fep>`                       | :doc:`addforce <fix_addforce>`                        | :doc:`addtorque <fix_addtorque>`                       | :doc:`append/atoms <fix_append_atoms>`                         | :doc:`atc <fix_atc>`                           |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`atom/swap <fix_atom_swap>`                 | :doc:`ave/atom <fix_ave_atom>`                         | :doc:`ave/chunk <fix_ave_chunk>`                      | :doc:`ave/correlate <fix_ave_correlate>`               | :doc:`ave/correlate/long <fix_ave_correlate_long>`             | :doc:`ave/histo <fix_ave_histo>`               |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`ave/histo/weight <fix_ave_histo>`          | :doc:`ave/time <fix_ave_time>`                         | :doc:`aveforce <fix_aveforce>`                        | :doc:`balance <fix_balance>`                           | :doc:`bocs <fix_bocs>`                                         | :doc:`bond/break <fix_bond_break>`             |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`bond/create <fix_bond_create>`             | :doc:`bond/react <fix_bond_react>`                     | :doc:`bond/swap <fix_bond_swap>`                      | :doc:`box/relax <fix_box_relax>`                       | :doc:`client/md <fix_client_md>`                               | :doc:`cmap <fix_cmap>`                         |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`colvars <fix_colvars>`                     | :doc:`controller <fix_controller>`                     | :doc:`deform (k) <fix_deform>`                        | :doc:`deposit <fix_deposit>`                           | :doc:`dpd/energy (k) <fix_dpd_energy>`                         | :doc:`drag <fix_drag>`                         |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`drude <fix_drude>`                         | :doc:`drude/transform/direct <fix_drude_transform>`    | :doc:`drude/transform/inverse <fix_drude_transform>`  | :doc:`dt/reset <fix_dt_reset>`                         | :doc:`edpd/source <fix_dpd_source>`                            | :doc:`efield <fix_efield>`                     |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`ehex <fix_ehex>`                           | :doc:`electron/stopping <fix_electron_stopping>`       | :doc:`enforce2d (k) <fix_enforce2d>`                  | :doc:`eos/cv <fix_eos_cv>`                             | :doc:`eos/table <fix_eos_table>`                               | :doc:`eos/table/rx (k) <fix_eos_table_rx>`     |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`evaporate <fix_evaporate>`                 | :doc:`external <fix_external>`                         | :doc:`ffl <fix_ffl>`                                  | :doc:`filter/corotate <fix_filter_corotate>`           | :doc:`flow/gauss <fix_flow_gauss>`                             | :doc:`freeze (k) <fix_freeze>`                 |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`gcmc <fix_gcmc>`                           | :doc:`gld <fix_gld>`                                   | :doc:`gle <fix_gle>`                                  | :doc:`gravity (ko) <fix_gravity>`                      | :doc:`grem <fix_grem>`                                         | :doc:`halt <fix_halt>`                         |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`heat <fix_heat>`                           | :doc:`hyper/global <fix_hyper_global>`                 | :doc:`hyper/local <fix_hyper_local>`                  | :doc:`imd <fix_imd>`                                   | :doc:`indent <fix_indent>`                                     | :doc:`ipi <fix_ipi>`                           |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`langevin (k) <fix_langevin>`               | :doc:`langevin/drude <fix_langevin_drude>`             | :doc:`langevin/eff <fix_langevin_eff>`                | :doc:`langevin/spin <fix_langevin_spin>`               | :doc:`latte <fix_latte>`                                       | :doc:`lb/fluid <fix_lb_fluid>`                 |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`lb/momentum <fix_lb_momentum>`             | :doc:`lb/pc <fix_lb_pc>`                               | :doc:`lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>`    | :doc:`lb/viscous <fix_lb_viscous>`                     | :doc:`lineforce <fix_lineforce>`                               | :doc:`manifoldforce <fix_manifoldforce>`       |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`meso <fix_meso>`                           | :doc:`meso/move <fix_meso_move>`                       | :doc:`meso/stationary <fix_meso_stationary>`          | :doc:`momentum (k) <fix_momentum>`                     | :doc:`move <fix_move>`                                         | :doc:`mscg <fix_mscg>`                         |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`msst <fix_msst>`                           | :doc:`mvv/dpd <fix_mvv_dpd>`                           | :doc:`mvv/edpd <fix_mvv_dpd>`                         | :doc:`mvv/tdpd <fix_mvv_dpd>`                          | :doc:`neb <fix_neb>`                                           | :doc:`neb\_spin <fix_neb_spin>`                |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`nph (ko) <fix_nh>`                         | :doc:`nph/asphere (o) <fix_nph_asphere>`               | :doc:`nph/body <fix_nph_body>`                        | :doc:`nph/eff <fix_nh_eff>`                            | :doc:`nph/sphere (o) <fix_nph_sphere>`                         | :doc:`nphug (o) <fix_nphug>`                   |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`npt (iko) <fix_nh>`                        | :doc:`npt/asphere (o) <fix_npt_asphere>`               | :doc:`npt/body <fix_npt_body>`                        | :doc:`npt/eff <fix_nh_eff>`                            | :doc:`npt/sphere (o) <fix_npt_sphere>`                         | :doc:`npt/uef <fix_nh_uef>`                    |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`nve (iko) <fix_nve>`                       | :doc:`nve/asphere (i) <fix_nve_asphere>`               | :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>`  | :doc:`nve/awpmd <fix_nve_awpmd>`                       | :doc:`nve/body <fix_nve_body>`                                 | :doc:`nve/dot <fix_nve_dot>`                   |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`nve/dotc/langevin <fix_nve_dotc_langevin>` | :doc:`nve/eff <fix_nve_eff>`                           | :doc:`nve/limit <fix_nve_limit>`                      | :doc:`nve/line <fix_nve_line>`                         | :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>`           | :doc:`nve/noforce <fix_nve_noforce>`           |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`nve/sphere (ko) <fix_nve_sphere>`          | :doc:`nve/spin <fix_nve_spin>`                         | :doc:`nve/tri <fix_nve_tri>`                          | :doc:`nvk <fix_nvk>`                                   | :doc:`nvt (iko) <fix_nh>`                                      | :doc:`nvt/asphere (o) <fix_nvt_asphere>`       |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`nvt/body <fix_nvt_body>`                   | :doc:`nvt/eff <fix_nh_eff>`                            | :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>`  | :doc:`nvt/sllod (io) <fix_nvt_sllod>`                  | :doc:`nvt/sllod/eff <fix_nvt_sllod_eff>`                       | :doc:`nvt/sphere (o) <fix_nvt_sphere>`         |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`nvt/uef <fix_nh_uef>`                      | :doc:`oneway <fix_oneway>`                             | :doc:`orient/bcc <fix_orient>`                        | :doc:`orient/fcc <fix_orient>`                         | :doc:`phonon <fix_phonon>`                                     | :doc:`pimd <fix_pimd>`                         |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`planeforce <fix_planeforce>`               | :doc:`plumed <fix_plumed>`                             | :doc:`poems <fix_poems>`                              | :doc:`pour <fix_pour>`                                 | :doc:`precession/spin <fix_precession_spin>`                   | :doc:`press/berendsen <fix_press_berendsen>`   |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`print <fix_print>`                         | :doc:`property/atom (k) <fix_property_atom>`           | :doc:`python/invoke <fix_python_invoke>`              | :doc:`python/move <fix_python_move>`                   | :doc:`qbmsst <fix_qbmsst>`                                     | :doc:`qeq/comb (o) <fix_qeq_comb>`             |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`qeq/dynamic <fix_qeq>`                     | :doc:`qeq/fire <fix_qeq>`                              | :doc:`qeq/point <fix_qeq>`                            | :doc:`qeq/reax (ko) <fix_qeq_reax>`                    | :doc:`qeq/shielded <fix_qeq>`                                  | :doc:`qeq/slater <fix_qeq>`                    |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`qmmm <fix_qmmm>`                           | :doc:`qtb <fix_qtb>`                                   | :doc:`rattle <fix_shake>`                             | :doc:`reax/c/bonds (k) <fix_reaxc_bonds>`              | :doc:`reax/c/species (k) <fix_reaxc_species>`                  | :doc:`recenter <fix_recenter>`                 |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`restrain <fix_restrain>`                   | :doc:`rhok <fix_rhok>`                                 | :doc:`rigid (o) <fix_rigid>`                          | :doc:`rigid/meso <fix_rigid_meso>`                     | :doc:`rigid/nph (o) <fix_rigid>`                               | :doc:`rigid/nph/small <fix_rigid>`             |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`rigid/npt (o) <fix_rigid>`                 | :doc:`rigid/npt/small <fix_rigid>`                     | :doc:`rigid/nve (o) <fix_rigid>`                      | :doc:`rigid/nve/small <fix_rigid>`                     | :doc:`rigid/nvt (o) <fix_rigid>`                               | :doc:`rigid/nvt/small <fix_rigid>`             |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`rigid/small (o) <fix_rigid>`               | :doc:`rx (k) <fix_rx>`                                 | :doc:`saed/vtk <fix_saed_vtk>`                        | :doc:`setforce (k) <fix_setforce>`                     | :doc:`shake <fix_shake>`                                       | :doc:`shardlow (k) <fix_shardlow>`             |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`smd <fix_smd>`                             | :doc:`smd/adjust\_dt <fix_smd_adjust_dt>`              | :doc:`smd/integrate\_tlsph <fix_smd_integrate_tlsph>` | :doc:`smd/integrate\_ulsph <fix_smd_integrate_ulsph>`  | :doc:`smd/move\_tri\_surf <fix_smd_move_triangulated_surface>` | :doc:`smd/setvel <fix_smd_setvel>`             |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`smd/wall\_surface <fix_smd_wall_surface>`  | :doc:`spring <fix_spring>`                             | :doc:`spring/chunk <fix_spring_chunk>`                | :doc:`spring/rg <fix_spring_rg>`                       | :doc:`spring/self <fix_spring_self>`                           | :doc:`srd <fix_srd>`                           |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`store/force <fix_store_force>`             | :doc:`store/state <fix_store_state>`                   | :doc:`tdpd/source <fix_dpd_source>`                   | :doc:`temp/berendsen <fix_temp_berendsen>`             | :doc:`temp/csld <fix_temp_csvr>`                               | :doc:`temp/csvr <fix_temp_csvr>`               |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`temp/rescale <fix_temp_rescale>`           | :doc:`temp/rescale/eff <fix_temp_rescale_eff>`         | :doc:`tfmc <fix_tfmc>`                                | :doc:`thermal/conductivity <fix_thermal_conductivity>` | :doc:`ti/spring <fix_ti_spring>`                               | :doc:`tmd <fix_tmd>`                           |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`ttm <fix_ttm>`                             | :doc:`ttm/mod <fix_ttm>`                               | :doc:`tune/kspace <fix_tune_kspace>`                  | :doc:`vector <fix_vector>`                             | :doc:`viscosity <fix_viscosity>`                               | :doc:`viscous <fix_viscous>`                   |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`wall/body/polygon <fix_wall_body_polygon>` | :doc:`wall/body/polyhedron <fix_wall_body_polyhedron>` | :doc:`wall/colloid <fix_wall>`                        | :doc:`wall/ees <fix_wall_ees>`                         | :doc:`wall/gran <fix_wall_gran>`                               | :doc:`wall/gran/region <fix_wall_gran_region>` |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`wall/harmonic <fix_wall>`                  | :doc:`wall/lj1043 <fix_wall>`                          | :doc:`wall/lj126 <fix_wall>`                          | :doc:`wall/lj93 (k) <fix_wall>`                        | :doc:`wall/morse <fix_wall>`                                   | :doc:`wall/piston <fix_wall_piston>`           |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
-| :doc:`wall/reflect (k) <fix_wall_reflect>`       | :doc:`wall/region <fix_wall_region>`                   | :doc:`wall/region/ees <fix_wall_ees>`                 | :doc:`wall/srd <fix_wall_srd>`                         |                                                                |                                                |
-+--------------------------------------------------+--------------------------------------------------------+-------------------------------------------------------+--------------------------------------------------------+----------------------------------------------------------------+------------------------------------------------+
+.. table_from_list::
+   :columns: 6
 
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
+   * :doc:`adapt <fix_adapt>`
+   * :doc:`adapt/fep <fix_adapt_fep>`
+   * :doc:`addforce <fix_addforce>`
+   * :doc:`addtorque <fix_addtorque>`
+   * :doc:`append/atoms <fix_append_atoms>`
+   * :doc:`atc <fix_atc>`
+   * :doc:`atom/swap <fix_atom_swap>`
+   * :doc:`ave/atom <fix_ave_atom>`
+   * :doc:`ave/chunk <fix_ave_chunk>`
+   * :doc:`ave/correlate <fix_ave_correlate>`
+   * :doc:`ave/correlate/long <fix_ave_correlate_long>`
+   * :doc:`ave/histo <fix_ave_histo>`
+   * :doc:`ave/histo/weight <fix_ave_histo>`
+   * :doc:`ave/time <fix_ave_time>`
+   * :doc:`aveforce <fix_aveforce>`
+   * :doc:`balance <fix_balance>`
+   * :doc:`bocs <fix_bocs>`
+   * :doc:`bond/break <fix_bond_break>`
+   * :doc:`bond/create <fix_bond_create>`
+   * :doc:`bond/react <fix_bond_react>`
+   * :doc:`bond/swap <fix_bond_swap>`
+   * :doc:`box/relax <fix_box_relax>`
+   * :doc:`client/md <fix_client_md>`
+   * :doc:`cmap <fix_cmap>`
+   * :doc:`colvars <fix_colvars>`
+   * :doc:`controller <fix_controller>`
+   * :doc:`deform (k) <fix_deform>`
+   * :doc:`deposit <fix_deposit>`
+   * :doc:`dpd/energy (k) <fix_dpd_energy>`
+   * :doc:`drag <fix_drag>`
+   * :doc:`drude <fix_drude>`
+   * :doc:`drude/transform/direct <fix_drude_transform>`
+   * :doc:`drude/transform/inverse <fix_drude_transform>`
+   * :doc:`dt/reset <fix_dt_reset>`
+   * :doc:`edpd/source <fix_dpd_source>`
+   * :doc:`efield <fix_efield>`
+   * :doc:`ehex <fix_ehex>`
+   * :doc:`electron/stopping <fix_electron_stopping>`
+   * :doc:`enforce2d (k) <fix_enforce2d>`
+   * :doc:`eos/cv <fix_eos_cv>`
+   * :doc:`eos/table <fix_eos_table>`
+   * :doc:`eos/table/rx (k) <fix_eos_table_rx>`
+   * :doc:`evaporate <fix_evaporate>`
+   * :doc:`external <fix_external>`
+   * :doc:`ffl <fix_ffl>`
+   * :doc:`filter/corotate <fix_filter_corotate>`
+   * :doc:`flow/gauss <fix_flow_gauss>`
+   * :doc:`freeze (k) <fix_freeze>`
+   * :doc:`gcmc <fix_gcmc>`
+   * :doc:`gld <fix_gld>`
+   * :doc:`gle <fix_gle>`
+   * :doc:`gravity (ko) <fix_gravity>`
+   * :doc:`grem <fix_grem>`
+   * :doc:`halt <fix_halt>`
+   * :doc:`heat <fix_heat>`
+   * :doc:`hyper/global <fix_hyper_global>`
+   * :doc:`hyper/local <fix_hyper_local>`
+   * :doc:`imd <fix_imd>`
+   * :doc:`indent <fix_indent>`
+   * :doc:`ipi <fix_ipi>`
+   * :doc:`langevin (k) <fix_langevin>`
+   * :doc:`langevin/drude <fix_langevin_drude>`
+   * :doc:`langevin/eff <fix_langevin_eff>`
+   * :doc:`langevin/spin <fix_langevin_spin>`
+   * :doc:`latte <fix_latte>`
+   * :doc:`lb/fluid <fix_lb_fluid>`
+   * :doc:`lb/momentum <fix_lb_momentum>`
+   * :doc:`lb/pc <fix_lb_pc>`
+   * :doc:`lb/rigid/pc/sphere <fix_lb_rigid_pc_sphere>`
+   * :doc:`lb/viscous <fix_lb_viscous>`
+   * :doc:`lineforce <fix_lineforce>`
+   * :doc:`manifoldforce <fix_manifoldforce>`
+   * :doc:`meso <fix_meso>`
+   * :doc:`meso/move <fix_meso_move>`
+   * :doc:`meso/stationary <fix_meso_stationary>`
+   * :doc:`momentum (k) <fix_momentum>`
+   * :doc:`move <fix_move>`
+   * :doc:`mscg <fix_mscg>`
+   * :doc:`msst <fix_msst>`
+   * :doc:`mvv/dpd <fix_mvv_dpd>`
+   * :doc:`mvv/edpd <fix_mvv_dpd>`
+   * :doc:`mvv/tdpd <fix_mvv_dpd>`
+   * :doc:`neb <fix_neb>`
+   * :doc:`neb\_spin <fix_neb_spin>`
+   * :doc:`nph (ko) <fix_nh>`
+   * :doc:`nph/asphere (o) <fix_nph_asphere>`
+   * :doc:`nph/body <fix_nph_body>`
+   * :doc:`nph/eff <fix_nh_eff>`
+   * :doc:`nph/sphere (o) <fix_nph_sphere>`
+   * :doc:`nphug (o) <fix_nphug>`
+   * :doc:`npt (iko) <fix_nh>`
+   * :doc:`npt/asphere (o) <fix_npt_asphere>`
+   * :doc:`npt/body <fix_npt_body>`
+   * :doc:`npt/eff <fix_nh_eff>`
+   * :doc:`npt/sphere (o) <fix_npt_sphere>`
+   * :doc:`npt/uef <fix_nh_uef>`
+   * :doc:`nve (iko) <fix_nve>`
+   * :doc:`nve/asphere (i) <fix_nve_asphere>`
+   * :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>`
+   * :doc:`nve/awpmd <fix_nve_awpmd>`
+   * :doc:`nve/body <fix_nve_body>`
+   * :doc:`nve/dot <fix_nve_dot>`
+   * :doc:`nve/dotc/langevin <fix_nve_dotc_langevin>`
+   * :doc:`nve/eff <fix_nve_eff>`
+   * :doc:`nve/limit <fix_nve_limit>`
+   * :doc:`nve/line <fix_nve_line>`
+   * :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>`
+   * :doc:`nve/noforce <fix_nve_noforce>`
+   * :doc:`nve/sphere (ko) <fix_nve_sphere>`
+   * :doc:`nve/spin <fix_nve_spin>`
+   * :doc:`nve/tri <fix_nve_tri>`
+   * :doc:`nvk <fix_nvk>`
+   * :doc:`nvt (iko) <fix_nh>`
+   * :doc:`nvt/asphere (o) <fix_nvt_asphere>`
+   * :doc:`nvt/body <fix_nvt_body>`
+   * :doc:`nvt/eff <fix_nh_eff>`
+   * :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>`
+   * :doc:`nvt/sllod (io) <fix_nvt_sllod>`
+   * :doc:`nvt/sllod/eff <fix_nvt_sllod_eff>`
+   * :doc:`nvt/sphere (o) <fix_nvt_sphere>`
+   * :doc:`nvt/uef <fix_nh_uef>`
+   * :doc:`oneway <fix_oneway>`
+   * :doc:`orient/bcc <fix_orient>`
+   * :doc:`orient/fcc <fix_orient>`
+   * :doc:`phonon <fix_phonon>`
+   * :doc:`pimd <fix_pimd>`
+   * :doc:`planeforce <fix_planeforce>`
+   * :doc:`plumed <fix_plumed>`
+   * :doc:`poems <fix_poems>`
+   * :doc:`pour <fix_pour>`
+   * :doc:`precession/spin <fix_precession_spin>`
+   * :doc:`press/berendsen <fix_press_berendsen>`
+   * :doc:`print <fix_print>`
+   * :doc:`property/atom (k) <fix_property_atom>`
+   * :doc:`python/invoke <fix_python_invoke>`
+   * :doc:`python/move <fix_python_move>`
+   * :doc:`qbmsst <fix_qbmsst>`
+   * :doc:`qeq/comb (o) <fix_qeq_comb>`
+   * :doc:`qeq/dynamic <fix_qeq>`
+   * :doc:`qeq/fire <fix_qeq>`
+   * :doc:`qeq/point <fix_qeq>`
+   * :doc:`qeq/reax (ko) <fix_qeq_reax>`
+   * :doc:`qeq/shielded <fix_qeq>`
+   * :doc:`qeq/slater <fix_qeq>`
+   * :doc:`qmmm <fix_qmmm>`
+   * :doc:`qtb <fix_qtb>`
+   * :doc:`rattle <fix_shake>`
+   * :doc:`reax/c/bonds (k) <fix_reaxc_bonds>`
+   * :doc:`reax/c/species (k) <fix_reaxc_species>`
+   * :doc:`recenter <fix_recenter>`
+   * :doc:`restrain <fix_restrain>`
+   * :doc:`rhok <fix_rhok>`
+   * :doc:`rigid (o) <fix_rigid>`
+   * :doc:`rigid/meso <fix_rigid_meso>`
+   * :doc:`rigid/nph (o) <fix_rigid>`
+   * :doc:`rigid/nph/small <fix_rigid>`
+   * :doc:`rigid/npt (o) <fix_rigid>`
+   * :doc:`rigid/npt/small <fix_rigid>`
+   * :doc:`rigid/nve (o) <fix_rigid>`
+   * :doc:`rigid/nve/small <fix_rigid>`
+   * :doc:`rigid/nvt (o) <fix_rigid>`
+   * :doc:`rigid/nvt/small <fix_rigid>`
+   * :doc:`rigid/small (o) <fix_rigid>`
+   * :doc:`rx (k) <fix_rx>`
+   * :doc:`saed/vtk <fix_saed_vtk>`
+   * :doc:`setforce (k) <fix_setforce>`
+   * :doc:`shake <fix_shake>`
+   * :doc:`shardlow (k) <fix_shardlow>`
+   * :doc:`smd <fix_smd>`
+   * :doc:`smd/adjust\_dt <fix_smd_adjust_dt>`
+   * :doc:`smd/integrate\_tlsph <fix_smd_integrate_tlsph>`
+   * :doc:`smd/integrate\_ulsph <fix_smd_integrate_ulsph>`
+   * :doc:`smd/move\_tri\_surf <fix_smd_move_triangulated_surface>`
+   * :doc:`smd/setvel <fix_smd_setvel>`
+   * :doc:`smd/wall\_surface <fix_smd_wall_surface>`
+   * :doc:`spring <fix_spring>`
+   * :doc:`spring/chunk <fix_spring_chunk>`
+   * :doc:`spring/rg <fix_spring_rg>`
+   * :doc:`spring/self <fix_spring_self>`
+   * :doc:`srd <fix_srd>`
+   * :doc:`store/force <fix_store_force>`
+   * :doc:`store/state <fix_store_state>`
+   * :doc:`tdpd/source <fix_dpd_source>`
+   * :doc:`temp/berendsen <fix_temp_berendsen>`
+   * :doc:`temp/csld <fix_temp_csvr>`
+   * :doc:`temp/csvr <fix_temp_csvr>`
+   * :doc:`temp/rescale <fix_temp_rescale>`
+   * :doc:`temp/rescale/eff <fix_temp_rescale_eff>`
+   * :doc:`tfmc <fix_tfmc>`
+   * :doc:`thermal/conductivity <fix_thermal_conductivity>`
+   * :doc:`ti/spring <fix_ti_spring>`
+   * :doc:`tmd <fix_tmd>`
+   * :doc:`ttm <fix_ttm>`
+   * :doc:`ttm/mod <fix_ttm>`
+   * :doc:`tune/kspace <fix_tune_kspace>`
+   * :doc:`vector <fix_vector>`
+   * :doc:`viscosity <fix_viscosity>`
+   * :doc:`viscous <fix_viscous>`
+   * :doc:`wall/body/polygon <fix_wall_body_polygon>`
+   * :doc:`wall/body/polyhedron <fix_wall_body_polyhedron>`
+   * :doc:`wall/colloid <fix_wall>`
+   * :doc:`wall/ees <fix_wall_ees>`
+   * :doc:`wall/gran <fix_wall_gran>`
+   * :doc:`wall/gran/region <fix_wall_gran_region>`
+   * :doc:`wall/harmonic <fix_wall>`
+   * :doc:`wall/lj1043 <fix_wall>`
+   * :doc:`wall/lj126 <fix_wall>`
+   * :doc:`wall/lj93 (k) <fix_wall>`
+   * :doc:`wall/morse <fix_wall>`
+   * :doc:`wall/piston <fix_wall_piston>`
+   * :doc:`wall/reflect (k) <fix_wall_reflect>`
+   * :doc:`wall/region <fix_wall_region>`
+   * :doc:`wall/region/ees <fix_wall_ees>`
+   * :doc:`wall/srd <fix_wall_srd>`
+   *
+   *
diff --git a/doc/src/Commands_input.rst b/doc/src/Commands_input.rst
index ce93f65d81..c66b530dd0 100644
--- a/doc/src/Commands_input.rst
+++ b/doc/src/Commands_input.rst
@@ -55,8 +55,3 @@ Many input script errors are detected by LAMMPS and an ERROR or
 WARNING message is printed.  The :doc:`Errors <Errors>` doc page gives
 more information on what errors mean.  The documentation for each
 command lists restrictions on how the command can be used.
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst
index 9281c54ddd..fc2418ecf7 100644
--- a/doc/src/Commands_kspace.rst
+++ b/doc/src/Commands_kspace.rst
@@ -1,10 +1,15 @@
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`General commands <Commands_all>` | :doc:`Fix styles <Commands_fix>`   | :doc:`Compute styles <Commands_compute>` |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`Pair styles <Commands_pair>`     | :doc:`Bond styles <Commands_bond>` | :ref:`Angle styles <angle>`              |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :ref:`Dihedral styles <dihedral>`      | :ref:`Improper styles <improper>`  | :doc:`KSpace styles <Commands_kspace>`   |
-+----------------------------------------+------------------------------------+------------------------------------------+
+.. table_from_list::
+   :columns: 3
+
+   * :doc:`General commands <Commands_all>`
+   * :doc:`Fix styles <Commands_fix>`
+   * :doc:`Compute styles <Commands_compute>`
+   * :doc:`Pair styles <Commands_pair>`
+   * :ref:`Bond styles <bond>`
+   * :ref:`Angle styles <angle>`
+   * :ref:`Dihedral styles <dihedral>`
+   * :ref:`Improper styles <improper>`
+   * :doc:`KSpace styles <Commands_kspace>`
 
 KSpace solvers
 ==============
@@ -14,15 +19,18 @@ accelerated versions.  This is indicated by additional letters in
 parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
 OPT.
 
-+------------------------------------+--------------------------------------+-------------------------------------+---------------------------------------+
-| :doc:`ewald (o) <kspace_style>`    | :doc:`ewald/disp <kspace_style>`     | :doc:`msm (o) <kspace_style>`       | :doc:`msm/cg (o) <kspace_style>`      |
-+------------------------------------+--------------------------------------+-------------------------------------+---------------------------------------+
-| :doc:`pppm (gok) <kspace_style>`   | :doc:`pppm/cg (o) <kspace_style>`    | :doc:`pppm/disp (i) <kspace_style>` | :doc:`pppm/disp/tip4p <kspace_style>` |
-+------------------------------------+--------------------------------------+-------------------------------------+---------------------------------------+
-| :doc:`pppm/stagger <kspace_style>` | :doc:`pppm/tip4p (o) <kspace_style>` | :doc:`scafacos <kspace_style>`      |                                       |
-+------------------------------------+--------------------------------------+-------------------------------------+---------------------------------------+
+.. table_from_list::
+   :columns: 4
 
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
+   * :doc:`ewald (o) <kspace_style>`
+   * :doc:`ewald/disp <kspace_style>`
+   * :doc:`msm (o) <kspace_style>`
+   * :doc:`msm/cg (o) <kspace_style>`
+   * :doc:`pppm (gok) <kspace_style>`
+   * :doc:`pppm/cg (o) <kspace_style>`
+   * :doc:`pppm/disp (i) <kspace_style>`
+   * :doc:`pppm/disp/tip4p <kspace_style>`
+   * :doc:`pppm/stagger <kspace_style>`
+   * :doc:`pppm/tip4p (o) <kspace_style>`
+   * :doc:`scafacos <kspace_style>`
+   *
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index d5ed86886a..b4371420a7 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -1,10 +1,15 @@
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`General commands <Commands_all>` | :doc:`Fix styles <Commands_fix>`   | :doc:`Compute styles <Commands_compute>` |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :doc:`Pair styles <Commands_pair>`     | :doc:`Bond styles <Commands_bond>` | :ref:`Angle styles <angle>`              |
-+----------------------------------------+------------------------------------+------------------------------------------+
-| :ref:`Dihedral styles <dihedral>`      | :ref:`Improper styles <improper>`  | :doc:`KSpace styles <Commands_kspace>`   |
-+----------------------------------------+------------------------------------+------------------------------------------+
+.. table_from_list::
+   :columns: 3
+
+   * :doc:`General commands <Commands_all>`
+   * :doc:`Fix styles <Commands_fix>`
+   * :doc:`Compute styles <Commands_compute>`
+   * :doc:`Pair styles <Commands_pair>`
+   * :ref:`Bond styles <bond>`
+   * :ref:`Angle styles <angle>`
+   * :ref:`Dihedral styles <dihedral>`
+   * :ref:`Improper styles <improper>`
+   * :doc:`KSpace styles <Commands_kspace>`
 
 Pair\_style potentials
 ======================
@@ -14,123 +19,234 @@ accelerated versions.  This is indicated by additional letters in
 parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
 OPT.
 
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`none <pair_none>`                                      | :doc:`zero <pair_zero>`                                           | :doc:`hybrid (k) <pair_hybrid>`                     | :doc:`hybrid/overlay (k) <pair_hybrid>`                     |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-|                                                              |                                                                   |                                                     |                                                             |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`adp (o) <pair_adp>`                                    | :doc:`agni (o) <pair_agni>`                                       | :doc:`airebo (io) <pair_airebo>`                    | :doc:`airebo/morse (io) <pair_airebo>`                      |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`atm <pair_atm>`                                        | :doc:`awpmd/cut <pair_awpmd>`                                     | :doc:`beck (go) <pair_beck>`                        | :doc:`body/nparticle <pair_body_nparticle>`                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`body/rounded/polygon <pair_body_rounded_polygon>`      | :doc:`body/rounded/polyhedron <pair_body_rounded_polyhedron>`     | :doc:`bop <pair_bop>`                               | :doc:`born (go) <pair_born>`                                |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`born/coul/dsf <pair_born>`                             | :doc:`born/coul/dsf/cs <pair_cs>`                                 | :doc:`born/coul/long (go) <pair_born>`              | :doc:`born/coul/long/cs (g) <pair_cs>`                      |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`born/coul/msm (o) <pair_born>`                         | :doc:`born/coul/wolf (go) <pair_born>`                            | :doc:`born/coul/wolf/cs (g) <pair_cs>`              | :doc:`brownian (o) <pair_brownian>`                         |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`brownian/poly (o) <pair_brownian>`                     | :doc:`buck (giko) <pair_buck>`                                    | :doc:`buck/coul/cut (giko) <pair_buck>`             | :doc:`buck/coul/long (giko) <pair_buck>`                    |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`buck/coul/long/cs <pair_cs>`                           | :doc:`buck/coul/msm (o) <pair_buck>`                              | :doc:`buck/long/coul/long (o) <pair_buck_long>`     | :doc:`buck/mdf <pair_mdf>`                                  |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`buck6d/coul/gauss/dsf <pair_buck6d_coul_gauss>`        | :doc:`buck6d/coul/gauss/long <pair_buck6d_coul_gauss>`            | :doc:`colloid (go) <pair_colloid>`                  | :doc:`comb (o) <pair_comb>`                                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`comb3 <pair_comb>`                                     | :doc:`cosine/squared <pair_cosine_squared>`                       | :doc:`coul/cut (gko) <pair_coul>`                   | :doc:`coul/cut/soft (o) <pair_fep_soft>`                    |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`coul/debye (gko) <pair_coul>`                          | :doc:`coul/diel (o) <pair_coul_diel>`                             | :doc:`coul/dsf (gko) <pair_coul>`                   | :doc:`coul/long (gko) <pair_coul>`                          |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`coul/long/cs (g) <pair_cs>`                            | :doc:`coul/long/soft (o) <pair_fep_soft>`                         | :doc:`coul/msm (o) <pair_coul>`                     | :doc:`coul/shield <pair_coul_shield>`                       |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`coul/streitz <pair_coul>`                              | :doc:`coul/wolf (ko) <pair_coul>`                                 | :doc:`coul/wolf/cs <pair_cs>`                       | :doc:`dpd (gio) <pair_dpd>`                                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`dpd/fdt <pair_dpd_fdt>`                                | :doc:`dpd/fdt/energy (k) <pair_dpd_fdt>`                          | :doc:`dpd/tstat (go) <pair_dpd>`                    | :doc:`dsmc <pair_dsmc>`                                     |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`e3b <pair_e3b>`                                        | :doc:`drip <pair_drip>`                                           | :doc:`eam (gikot) <pair_eam>`                       | :doc:`eam/alloy (gikot) <pair_eam>`                         |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`eam/cd (o) <pair_eam>`                                 | :doc:`eam/cd/old (o) <pair_eam>`                                  | :doc:`eam/fs (gikot) <pair_eam>`                    | :doc:`edip (o) <pair_edip>`                                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`edip/multi <pair_edip>`                                | :doc:`edpd <pair_meso>`                                           | :doc:`eff/cut <pair_eff>`                           | :doc:`eim (o) <pair_eim>`                                   |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`exp6/rx (k) <pair_exp6_rx>`                            | :doc:`extep <pair_extep>`                                         | :doc:`gauss (go) <pair_gauss>`                      | :doc:`gauss/cut (o) <pair_gauss>`                           |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`gayberne (gio) <pair_gayberne>`                        | :doc:`gran/hertz/history (o) <pair_gran>`                         | :doc:`gran/hooke (o) <pair_gran>`                   | :doc:`gran/hooke/history (ko) <pair_gran>`                  |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`granular <pair_granular>`                              | :doc:`gw <pair_gw>`                                               | :doc:`gw/zbl <pair_gw>`                             | :doc:`hbond/dreiding/lj (o) <pair_hbond_dreiding>`          |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`hbond/dreiding/morse (o) <pair_hbond_dreiding>`        | :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>`                   | :doc:`kim <pair_kim>`                               | :doc:`kolmogorov/crespi/full <pair_kolmogorov_crespi_full>` |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`kolmogorov/crespi/z <pair_kolmogorov_crespi_z>`        | :doc:`lcbop <pair_lcbop>`                                         | :doc:`lebedeva/z <pair_lebedeva_z>`                 | :doc:`lennard/mdf <pair_mdf>`                               |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`line/lj <pair_line_lj>`                                | :doc:`list <pair_list>`                                           | :doc:`lj/charmm/coul/charmm (iko) <pair_charmm>`    | :doc:`lj/charmm/coul/charmm/implicit (ko) <pair_charmm>`    |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/charmm/coul/long (gikot) <pair_charmm>`             | :doc:`lj/charmm/coul/long/soft (o) <pair_fep_soft>`               | :doc:`lj/charmm/coul/msm (o) <pair_charmm>`         | :doc:`lj/charmmfsw/coul/charmmfsh <pair_charmm>`            |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/charmmfsw/coul/long <pair_charmm>`                  | :doc:`lj/class2 (gko) <pair_class2>`                              | :doc:`lj/class2/coul/cut (ko) <pair_class2>`        | :doc:`lj/class2/coul/cut/soft <pair_fep_soft>`              |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/class2/coul/long (gko) <pair_class2>`               | :doc:`lj/class2/coul/long/soft <pair_fep_soft>`                   | :doc:`lj/class2/soft <pair_fep_soft>`               | :doc:`lj/cubic (go) <pair_lj_cubic>`                        |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/cut (gikot) <pair_lj>`                              | :doc:`lj/cut/coul/cut (gko) <pair_lj>`                            | :doc:`lj/cut/coul/cut/soft (o) <pair_fep_soft>`     | :doc:`lj/cut/coul/debye (gko) <pair_lj>`                    |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/cut/coul/dsf (gko) <pair_lj>`                       | :doc:`lj/cut/coul/long (gikot) <pair_lj>`                         | :doc:`lj/cut/coul/long/cs <pair_cs>`                | :doc:`lj/cut/coul/long/soft (o) <pair_fep_soft>`            |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/cut/coul/msm (go) <pair_lj>`                        | :doc:`lj/cut/coul/wolf (o) <pair_lj>`                             | :doc:`lj/cut/dipole/cut (go) <pair_dipole>`         | :doc:`lj/cut/dipole/long (g) <pair_dipole>`                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/cut/dipole/sf (go) <pair_dipole>`                   | :doc:`lj/cut/soft (o) <pair_fep_soft>`                            | :doc:`lj/cut/thole/long (o) <pair_thole>`           | :doc:`lj/cut/tip4p/cut (o) <pair_lj>`                       |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/cut/tip4p/long (ot) <pair_lj>`                      | :doc:`lj/cut/tip4p/long/soft (o) <pair_fep_soft>`                 | :doc:`lj/expand (gko) <pair_lj_expand>`             | :doc:`lj/expand/coul/long (g) <pair_lj_expand>`             |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/gromacs (gko) <pair_gromacs>`                       | :doc:`lj/gromacs/coul/gromacs (ko) <pair_gromacs>`                | :doc:`lj/long/coul/long (iot) <pair_lj_long>`       | :doc:`lj/long/dipole/long <pair_dipole>`                    |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/long/tip4p/long (o) <pair_lj_long>`                 | :doc:`lj/mdf <pair_mdf>`                                          | :doc:`lj/sdk (gko) <pair_sdk>`                      | :doc:`lj/sdk/coul/long (go) <pair_sdk>`                     |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/sdk/coul/msm (o) <pair_sdk>`                        | :doc:`lj/sf/dipole/sf (go) <pair_dipole>`                         | :doc:`lj/smooth (o) <pair_lj_smooth>`               | :doc:`lj/smooth/linear (o) <pair_lj_smooth_linear>`         |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lj/switch3/coulgauss/long <pair_lj_switch3_coulgauss>` | :doc:`lj96/cut (go) <pair_lj96>`                                  | :doc:`local/density <pair_local_density>`           | :doc:`lubricate (o) <pair_lubricate>`                       |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`lubricate/poly (o) <pair_lubricate>`                   | :doc:`lubricateU <pair_lubricateU>`                               | :doc:`lubricateU/poly <pair_lubricateU>`            | :doc:`mdpd <pair_meso>`                                     |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`mdpd/rhosum <pair_meso>`                               | :doc:`meam/c <pair_meamc>`                                        | :doc:`meam/spline (o) <pair_meam_spline>`           | :doc:`meam/sw/spline <pair_meam_sw_spline>`                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`mgpt <pair_mgpt>`                                      | :doc:`mie/cut (g) <pair_mie>`                                     | :doc:`momb <pair_momb>`                             | :doc:`morse (gkot) <pair_morse>`                            |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`morse/smooth/linear (o) <pair_morse>`                  | :doc:`morse/soft <pair_fep_soft>`                                 | :doc:`multi/lucy <pair_multi_lucy>`                 | :doc:`multi/lucy/rx (k) <pair_multi_lucy_rx>`               |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`nb3b/harmonic <pair_nb3b_harmonic>`                    | :doc:`nm/cut (o) <pair_nm>`                                       | :doc:`nm/cut/coul/cut (o) <pair_nm>`                | :doc:`nm/cut/coul/long (o) <pair_nm>`                       |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`oxdna/coaxstk <pair_oxdna>`                            | :doc:`oxdna/excv <pair_oxdna>`                                    | :doc:`oxdna/hbond <pair_oxdna>`                     | :doc:`oxdna/stk <pair_oxdna>`                               |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`oxdna/xstk <pair_oxdna>`                               | :doc:`oxdna2/coaxstk <pair_oxdna2>`                               | :doc:`oxdna2/dh <pair_oxdna2>`                      | :doc:`oxdna2/excv <pair_oxdna2>`                            |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`oxdna2/hbond <pair_oxdna2>`                            | :doc:`oxdna2/stk <pair_oxdna2>`                                   | :doc:`oxdna2/xstk <pair_oxdna2>`                    | :doc:`peri/eps <pair_peri>`                                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`peri/lps (o) <pair_peri>`                              | :doc:`peri/pmb (o) <pair_peri>`                                   | :doc:`peri/ves <pair_peri>`                         | :doc:`polymorphic <pair_polymorphic>`                       |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`python <pair_python>`                                  | :doc:`quip <pair_quip>`                                           | :doc:`reax/c (ko) <pair_reaxc>`                     | :doc:`rebo (io) <pair_airebo>`                              |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`resquared (go) <pair_resquared>`                       | :doc:`sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>` | :doc:`smd/hertz <pair_smd_hertz>`                   | :doc:`smd/tlsph <pair_smd_tlsph>`                           |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`smd/tri\_surface <pair_smd_triangulated_surface>`      | :doc:`smd/ulsph <pair_smd_ulsph>`                                 | :doc:`smtbq <pair_smtbq>`                           | :doc:`snap (k) <pair_snap>`                                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`snap (k) <pair_snap>`                                  | :doc:`soft (go) <pair_soft>`                                      | :doc:`sph/heatconduction <pair_sph_heatconduction>` | :doc:`sph/idealgas <pair_sph_idealgas>`                     |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`sph/lj <pair_sph_lj>`                                  | :doc:`sph/rhosum <pair_sph_rhosum>`                               | :doc:`sph/taitwater <pair_sph_taitwater>`           | :doc:`sph/taitwater/morris <pair_sph_taitwater_morris>`     |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`spin/dipole/cut <pair_spin_dipole>`                    | :doc:`spin/dipole/long <pair_spin_dipole>`                        | :doc:`spin/dmi <pair_spin_dmi>`                     | :doc:`spin/exchange <pair_spin_exchange>`                   |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`spin/magelec <pair_spin_magelec>`                      | :doc:`spin/neel <pair_spin_neel>`                                 | :doc:`srp <pair_srp>`                               | :doc:`sw (giko) <pair_sw>`                                  |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`table (gko) <pair_table>`                              | :doc:`table/rx (k) <pair_table_rx>`                               | :doc:`tdpd <pair_meso>`                             | :doc:`tersoff (giko) <pair_tersoff>`                        |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`tersoff/mod (gko) <pair_tersoff_mod>`                  | :doc:`tersoff/mod/c (o) <pair_tersoff_mod>`                       | :doc:`tersoff/table (o) <pair_tersoff>`             | :doc:`tersoff/zbl (gko) <pair_tersoff_zbl>`                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`thole <pair_thole>`                                    | :doc:`tip4p/cut (o) <pair_coul>`                                  | :doc:`tip4p/long (o) <pair_coul>`                   | :doc:`tip4p/long/soft (o) <pair_fep_soft>`                  |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`tri/lj <pair_tri_lj>`                                  | :doc:`ufm (got) <pair_ufm>`                                       | :doc:`vashishta (gko) <pair_vashishta>`             | :doc:`vashishta/table (o) <pair_vashishta>`                 |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
-| :doc:`yukawa (gko) <pair_yukawa>`                            | :doc:`yukawa/colloid (go) <pair_yukawa_colloid>`                  | :doc:`zbl (gko) <pair_zbl>`                         |                                                             |
-+--------------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------------------+-------------------------------------------------------------+
+.. table_from_list::
+   :columns: 4
 
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
+   * :doc:`none <pair_none>`
+   * :doc:`zero <pair_zero>`
+   * :doc:`hybrid (k) <pair_hybrid>`
+   * :doc:`hybrid/overlay (k) <pair_hybrid>`
+   *
+   *
+   *
+   *
+   * :doc:`adp (o) <pair_adp>`
+   * :doc:`agni (o) <pair_agni>`
+   * :doc:`airebo (io) <pair_airebo>`
+   * :doc:`airebo/morse (io) <pair_airebo>`
+   * :doc:`atm <pair_atm>`
+   * :doc:`awpmd/cut <pair_awpmd>`
+   * :doc:`beck (go) <pair_beck>`
+   * :doc:`body/nparticle <pair_body_nparticle>`
+   * :doc:`body/rounded/polygon <pair_body_rounded_polygon>`
+   * :doc:`body/rounded/polyhedron <pair_body_rounded_polyhedron>`
+   * :doc:`bop <pair_bop>`
+   * :doc:`born (go) <pair_born>`
+   * :doc:`born/coul/dsf <pair_born>`
+   * :doc:`born/coul/dsf/cs <pair_cs>`
+   * :doc:`born/coul/long (go) <pair_born>`
+   * :doc:`born/coul/long/cs (g) <pair_cs>`
+   * :doc:`born/coul/msm (o) <pair_born>`
+   * :doc:`born/coul/wolf (go) <pair_born>`
+   * :doc:`born/coul/wolf/cs (g) <pair_cs>`
+   * :doc:`brownian (o) <pair_brownian>`
+   * :doc:`brownian/poly (o) <pair_brownian>`
+   * :doc:`buck (giko) <pair_buck>`
+   * :doc:`buck/coul/cut (giko) <pair_buck>`
+   * :doc:`buck/coul/long (giko) <pair_buck>`
+   * :doc:`buck/coul/long/cs <pair_cs>`
+   * :doc:`buck/coul/msm (o) <pair_buck>`
+   * :doc:`buck/long/coul/long (o) <pair_buck_long>`
+   * :doc:`buck/mdf <pair_mdf>`
+   * :doc:`buck6d/coul/gauss/dsf <pair_buck6d_coul_gauss>`
+   * :doc:`buck6d/coul/gauss/long <pair_buck6d_coul_gauss>`
+   * :doc:`colloid (go) <pair_colloid>`
+   * :doc:`comb (o) <pair_comb>`
+   * :doc:`comb3 <pair_comb>`
+   * :doc:`cosine/squared <pair_cosine_squared>`
+   * :doc:`coul/cut (gko) <pair_coul>`
+   * :doc:`coul/cut/soft (o) <pair_fep_soft>`
+   * :doc:`coul/debye (gko) <pair_coul>`
+   * :doc:`coul/diel (o) <pair_coul_diel>`
+   * :doc:`coul/dsf (gko) <pair_coul>`
+   * :doc:`coul/long (gko) <pair_coul>`
+   * :doc:`coul/long/cs (g) <pair_cs>`
+   * :doc:`coul/long/soft (o) <pair_fep_soft>`
+   * :doc:`coul/msm (o) <pair_coul>`
+   * :doc:`coul/shield <pair_coul_shield>`
+   * :doc:`coul/streitz <pair_coul>`
+   * :doc:`coul/wolf (ko) <pair_coul>`
+   * :doc:`coul/wolf/cs <pair_cs>`
+   * :doc:`dpd (gio) <pair_dpd>`
+   * :doc:`dpd/fdt <pair_dpd_fdt>`
+   * :doc:`dpd/fdt/energy (k) <pair_dpd_fdt>`
+   * :doc:`dpd/tstat (go) <pair_dpd>`
+   * :doc:`dsmc <pair_dsmc>`
+   * :doc:`e3b <pair_e3b>`
+   * :doc:`drip <pair_drip>`
+   * :doc:`eam (gikot) <pair_eam>`
+   * :doc:`eam/alloy (gikot) <pair_eam>`
+   * :doc:`eam/cd (o) <pair_eam>`
+   * :doc:`eam/cd/old (o) <pair_eam>`
+   * :doc:`eam/fs (gikot) <pair_eam>`
+   * :doc:`edip (o) <pair_edip>`
+   * :doc:`edip/multi <pair_edip>`
+   * :doc:`edpd <pair_meso>`
+   * :doc:`eff/cut <pair_eff>`
+   * :doc:`eim (o) <pair_eim>`
+   * :doc:`exp6/rx (k) <pair_exp6_rx>`
+   * :doc:`extep <pair_extep>`
+   * :doc:`gauss (go) <pair_gauss>`
+   * :doc:`gauss/cut (o) <pair_gauss>`
+   * :doc:`gayberne (gio) <pair_gayberne>`
+   * :doc:`gran/hertz/history (o) <pair_gran>`
+   * :doc:`gran/hooke (o) <pair_gran>`
+   * :doc:`gran/hooke/history (ko) <pair_gran>`
+   * :doc:`granular <pair_granular>`
+   * :doc:`gw <pair_gw>`
+   * :doc:`gw/zbl <pair_gw>`
+   * :doc:`hbond/dreiding/lj (o) <pair_hbond_dreiding>`
+   * :doc:`hbond/dreiding/morse (o) <pair_hbond_dreiding>`
+   * :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>`
+   * :doc:`kim <pair_kim>`
+   * :doc:`kolmogorov/crespi/full <pair_kolmogorov_crespi_full>`
+   * :doc:`kolmogorov/crespi/z <pair_kolmogorov_crespi_z>`
+   * :doc:`lcbop <pair_lcbop>`
+   * :doc:`lebedeva/z <pair_lebedeva_z>`
+   * :doc:`lennard/mdf <pair_mdf>`
+   * :doc:`line/lj <pair_line_lj>`
+   * :doc:`list <pair_list>`
+   * :doc:`lj/charmm/coul/charmm (iko) <pair_charmm>`
+   * :doc:`lj/charmm/coul/charmm/implicit (ko) <pair_charmm>`
+   * :doc:`lj/charmm/coul/long (gikot) <pair_charmm>`
+   * :doc:`lj/charmm/coul/long/soft (o) <pair_fep_soft>`
+   * :doc:`lj/charmm/coul/msm (o) <pair_charmm>`
+   * :doc:`lj/charmmfsw/coul/charmmfsh <pair_charmm>`
+   * :doc:`lj/charmmfsw/coul/long <pair_charmm>`
+   * :doc:`lj/class2 (gko) <pair_class2>`
+   * :doc:`lj/class2/coul/cut (ko) <pair_class2>`
+   * :doc:`lj/class2/coul/cut/soft <pair_fep_soft>`
+   * :doc:`lj/class2/coul/long (gko) <pair_class2>`
+   * :doc:`lj/class2/coul/long/soft <pair_fep_soft>`
+   * :doc:`lj/class2/soft <pair_fep_soft>`
+   * :doc:`lj/cubic (go) <pair_lj_cubic>`
+   * :doc:`lj/cut (gikot) <pair_lj>`
+   * :doc:`lj/cut/coul/cut (gko) <pair_lj>`
+   * :doc:`lj/cut/coul/cut/soft (o) <pair_fep_soft>`
+   * :doc:`lj/cut/coul/debye (gko) <pair_lj>`
+   * :doc:`lj/cut/coul/dsf (gko) <pair_lj>`
+   * :doc:`lj/cut/coul/long (gikot) <pair_lj>`
+   * :doc:`lj/cut/coul/long/cs <pair_cs>`
+   * :doc:`lj/cut/coul/long/soft (o) <pair_fep_soft>`
+   * :doc:`lj/cut/coul/msm (go) <pair_lj>`
+   * :doc:`lj/cut/coul/wolf (o) <pair_lj>`
+   * :doc:`lj/cut/dipole/cut (go) <pair_dipole>`
+   * :doc:`lj/cut/dipole/long (g) <pair_dipole>`
+   * :doc:`lj/cut/dipole/sf (go) <pair_dipole>`
+   * :doc:`lj/cut/soft (o) <pair_fep_soft>`
+   * :doc:`lj/cut/thole/long (o) <pair_thole>`
+   * :doc:`lj/cut/tip4p/cut (o) <pair_lj>`
+   * :doc:`lj/cut/tip4p/long (ot) <pair_lj>`
+   * :doc:`lj/cut/tip4p/long/soft (o) <pair_fep_soft>`
+   * :doc:`lj/expand (gko) <pair_lj_expand>`
+   * :doc:`lj/expand/coul/long (g) <pair_lj_expand>`
+   * :doc:`lj/gromacs (gko) <pair_gromacs>`
+   * :doc:`lj/gromacs/coul/gromacs (ko) <pair_gromacs>`
+   * :doc:`lj/long/coul/long (iot) <pair_lj_long>`
+   * :doc:`lj/long/dipole/long <pair_dipole>`
+   * :doc:`lj/long/tip4p/long (o) <pair_lj_long>`
+   * :doc:`lj/mdf <pair_mdf>`
+   * :doc:`lj/sdk (gko) <pair_sdk>`
+   * :doc:`lj/sdk/coul/long (go) <pair_sdk>`
+   * :doc:`lj/sdk/coul/msm (o) <pair_sdk>`
+   * :doc:`lj/sf/dipole/sf (go) <pair_dipole>`
+   * :doc:`lj/smooth (o) <pair_lj_smooth>`
+   * :doc:`lj/smooth/linear (o) <pair_lj_smooth_linear>`
+   * :doc:`lj/switch3/coulgauss/long <pair_lj_switch3_coulgauss>`
+   * :doc:`lj96/cut (go) <pair_lj96>`
+   * :doc:`local/density <pair_local_density>`
+   * :doc:`lubricate (o) <pair_lubricate>`
+   * :doc:`lubricate/poly (o) <pair_lubricate>`
+   * :doc:`lubricateU <pair_lubricateU>`
+   * :doc:`lubricateU/poly <pair_lubricateU>`
+   * :doc:`mdpd <pair_meso>`
+   * :doc:`mdpd/rhosum <pair_meso>`
+   * :doc:`meam/c <pair_meamc>`
+   * :doc:`meam/spline (o) <pair_meam_spline>`
+   * :doc:`meam/sw/spline <pair_meam_sw_spline>`
+   * :doc:`mgpt <pair_mgpt>`
+   * :doc:`mie/cut (g) <pair_mie>`
+   * :doc:`momb <pair_momb>`
+   * :doc:`morse (gkot) <pair_morse>`
+   * :doc:`morse/smooth/linear (o) <pair_morse>`
+   * :doc:`morse/soft <pair_fep_soft>`
+   * :doc:`multi/lucy <pair_multi_lucy>`
+   * :doc:`multi/lucy/rx (k) <pair_multi_lucy_rx>`
+   * :doc:`nb3b/harmonic <pair_nb3b_harmonic>`
+   * :doc:`nm/cut (o) <pair_nm>`
+   * :doc:`nm/cut/coul/cut (o) <pair_nm>`
+   * :doc:`nm/cut/coul/long (o) <pair_nm>`
+   * :doc:`oxdna/coaxstk <pair_oxdna>`
+   * :doc:`oxdna/excv <pair_oxdna>`
+   * :doc:`oxdna/hbond <pair_oxdna>`
+   * :doc:`oxdna/stk <pair_oxdna>`
+   * :doc:`oxdna/xstk <pair_oxdna>`
+   * :doc:`oxdna2/coaxstk <pair_oxdna2>`
+   * :doc:`oxdna2/dh <pair_oxdna2>`
+   * :doc:`oxdna2/excv <pair_oxdna2>`
+   * :doc:`oxdna2/hbond <pair_oxdna2>`
+   * :doc:`oxdna2/stk <pair_oxdna2>`
+   * :doc:`oxdna2/xstk <pair_oxdna2>`
+   * :doc:`peri/eps <pair_peri>`
+   * :doc:`peri/lps (o) <pair_peri>`
+   * :doc:`peri/pmb (o) <pair_peri>`
+   * :doc:`peri/ves <pair_peri>`
+   * :doc:`python <pair_python>`
+   * :doc:`quip <pair_quip>`
+   * :doc:`reax/c (ko) <pair_reaxc>`
+   * :doc:`rebo (io) <pair_airebo>`
+   * :doc:`resquared (go) <pair_resquared>`
+   * :doc:`sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>`
+   * :doc:`smd/hertz <pair_smd_hertz>`
+   * :doc:`smd/tlsph <pair_smd_tlsph>`
+   * :doc:`smd/tri\_surface <pair_smd_triangulated_surface>`
+   * :doc:`smd/ulsph <pair_smd_ulsph>`
+   * :doc:`smtbq <pair_smtbq>`
+   * :doc:`snap (k) <pair_snap>`
+   * :doc:`snap (k) <pair_snap>`
+   * :doc:`soft (go) <pair_soft>`
+   * :doc:`sph/heatconduction <pair_sph_heatconduction>`
+   * :doc:`sph/idealgas <pair_sph_idealgas>`
+   * :doc:`sph/lj <pair_sph_lj>`
+   * :doc:`sph/rhosum <pair_sph_rhosum>`
+   * :doc:`sph/taitwater <pair_sph_taitwater>`
+   * :doc:`sph/taitwater/morris <pair_sph_taitwater_morris>`
+   * :doc:`spin/dipole/cut <pair_spin_dipole>`
+   * :doc:`spin/dipole/long <pair_spin_dipole>`
+   * :doc:`spin/dmi <pair_spin_dmi>`
+   * :doc:`spin/exchange <pair_spin_exchange>`
+   * :doc:`spin/magelec <pair_spin_magelec>`
+   * :doc:`spin/neel <pair_spin_neel>`
+   * :doc:`srp <pair_srp>`
+   * :doc:`sw (giko) <pair_sw>`
+   * :doc:`table (gko) <pair_table>`
+   * :doc:`table/rx (k) <pair_table_rx>`
+   * :doc:`tdpd <pair_meso>`
+   * :doc:`tersoff (giko) <pair_tersoff>`
+   * :doc:`tersoff/mod (gko) <pair_tersoff_mod>`
+   * :doc:`tersoff/mod/c (o) <pair_tersoff_mod>`
+   * :doc:`tersoff/table (o) <pair_tersoff>`
+   * :doc:`tersoff/zbl (gko) <pair_tersoff_zbl>`
+   * :doc:`thole <pair_thole>`
+   * :doc:`tip4p/cut (o) <pair_coul>`
+   * :doc:`tip4p/long (o) <pair_coul>`
+   * :doc:`tip4p/long/soft (o) <pair_fep_soft>`
+   * :doc:`tri/lj <pair_tri_lj>`
+   * :doc:`ufm (got) <pair_ufm>`
+   * :doc:`vashishta (gko) <pair_vashishta>`
+   * :doc:`vashishta/table (o) <pair_vashishta>`
+   * :doc:`yukawa (gko) <pair_yukawa>`
+   * :doc:`yukawa/colloid (go) <pair_yukawa_colloid>`
+   * :doc:`zbl (gko) <pair_zbl>`
+   *
+   *
diff --git a/doc/src/Commands_parse.rst b/doc/src/Commands_parse.rst
index 91a11089a8..ec1c8c1e46 100644
--- a/doc/src/Commands_parse.rst
+++ b/doc/src/Commands_parse.rst
@@ -146,8 +146,3 @@ comment indicator in (2) or substituted for as a variable in (3).
    triple quotes can be nested in the usual manner.  See the doc pages
    for those commands for examples.  Only one of level of nesting is
    allowed, but that should be sufficient for most use cases.
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/src/Commands_structure.rst b/doc/src/Commands_structure.rst
index d04d2cd98e..b419074212 100644
--- a/doc/src/Commands_structure.rst
+++ b/doc/src/Commands_structure.rst
@@ -84,8 +84,3 @@ command.  Energy minimization (molecular statics) is performed using
 the :doc:`minimize <minimize>` command.  A parallel tempering
 (replica-exchange) simulation can be run using the
 :doc:`temper <temper>` command.
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/src/Eqs/fix_spin_cubic.jpg b/doc/src/Eqs/fix_spin_cubic.jpg
deleted file mode 100644
index 871641111c..0000000000
Binary files a/doc/src/Eqs/fix_spin_cubic.jpg and /dev/null differ
diff --git a/doc/src/Eqs/fix_spin_cubic.tex b/doc/src/Eqs/fix_spin_cubic.tex
deleted file mode 100644
index 9c402294d7..0000000000
--- a/doc/src/Eqs/fix_spin_cubic.tex
+++ /dev/null
@@ -1,21 +0,0 @@
-\documentclass[preview]{standalone}
-\usepackage{varwidth}
-\usepackage[utf8x]{inputenc}
-\usepackage{amsmath,amssymb,amsthm,bm}
-\begin{document}
-\begin{varwidth}{50in}
-  \begin{equation}
-    \bm{H}_{cubic} = -\sum_{{ i}=1}^{N} K_{1}
-    \Big[
-    \left(\vec{s}_{i} \cdot \vec{n1} \right)^2
-    \left(\vec{s}_{i} \cdot \vec{n2} \right)^2 +
-    \left(\vec{s}_{i} \cdot \vec{n2} \right)^2
-    \left(\vec{s}_{i} \cdot \vec{n3} \right)^2 +
-    \left(\vec{s}_{i} \cdot \vec{n1} \right)^2
-    \left(\vec{s}_{i} \cdot \vec{n3} \right)^2 \Big]
-    +K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n1} \right)^2
-    \left(\vec{s}_{i} \cdot \vec{n2} \right)^2
-    \left(\vec{s}_{i} \cdot \vec{n3} \right)^2 \nonumber
-  \end{equation}
-\end{varwidth}
-\end{document}
diff --git a/doc/src/Eqs/force_spin_aniso.jpg b/doc/src/Eqs/force_spin_aniso.jpg
deleted file mode 100644
index 8bc9d7421c..0000000000
Binary files a/doc/src/Eqs/force_spin_aniso.jpg and /dev/null differ
diff --git a/doc/src/Eqs/force_spin_aniso.tex b/doc/src/Eqs/force_spin_aniso.tex
deleted file mode 100644
index d6abfd580d..0000000000
--- a/doc/src/Eqs/force_spin_aniso.tex
+++ /dev/null
@@ -1,11 +0,0 @@
-\documentclass[preview]{standalone}
-\usepackage{varwidth}
-\usepackage[utf8x]{inputenc}
-\usepackage{amsmath,amssymb,amsthm,bm}
-\begin{document}
-\begin{varwidth}{50in}
-  \begin{equation}
-    \bm{H}_{aniso}  = -\sum_{{ i}=1}^{N} K_{an}(\bm{r}_{i})\, \left( \vec{s}_{i} \cdot \vec{n}_{i} \right)^2, \nonumber
-  \end{equation}
-\end{varwidth}
-\end{document}
diff --git a/doc/src/Eqs/force_spin_zeeman.jpg b/doc/src/Eqs/force_spin_zeeman.jpg
deleted file mode 100644
index 14fb5500cf..0000000000
Binary files a/doc/src/Eqs/force_spin_zeeman.jpg and /dev/null differ
diff --git a/doc/src/Eqs/force_spin_zeeman.tex b/doc/src/Eqs/force_spin_zeeman.tex
deleted file mode 100644
index d623ef85ae..0000000000
--- a/doc/src/Eqs/force_spin_zeeman.tex
+++ /dev/null
@@ -1,11 +0,0 @@
-\documentclass[preview]{standalone}
-\usepackage{varwidth}
-\usepackage[utf8x]{inputenc}
-\usepackage{amsmath,amssymb,amsthm,bm}
-\begin{document}
-\begin{varwidth}{50in}
-  \begin{equation}
-    \bm{H}_{zeeman} = -\mu_{B}\mu_0\sum_{i=0}^{N}g_{i} \vec{s}_{i} \cdot \vec{H}_{ext} \nonumber 
-  \end{equation}
-\end{varwidth}
-\end{document}
diff --git a/doc/src/Eqs/pair_spin_exchange_forces.jpg b/doc/src/Eqs/pair_spin_exchange_forces.jpg
deleted file mode 100644
index b312a9ccda..0000000000
Binary files a/doc/src/Eqs/pair_spin_exchange_forces.jpg and /dev/null differ
diff --git a/doc/src/Eqs/pair_spin_exchange_forces.tex b/doc/src/Eqs/pair_spin_exchange_forces.tex
deleted file mode 100644
index ac5ef682f3..0000000000
--- a/doc/src/Eqs/pair_spin_exchange_forces.tex
+++ /dev/null
@@ -1,16 +0,0 @@
-\documentclass[preview]{standalone}
-\usepackage{varwidth}
-\usepackage[utf8x]{inputenc}
-\usepackage{amsmath,amssymb,amsthm,bm}
-\begin{document}
-\begin{varwidth}{50in}
-  \begin{equation}
-    \vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J} 
-    \left(r_{ij} \right)\,\vec{s}_{j} 
-    ~~{\rm and}~~ 
-    \vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{
-    \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij}  
-    \nonumber
-  \end{equation}
-\end{varwidth}
-\end{document}
diff --git a/doc/src/Eqs/pair_spin_exchange_function.jpg b/doc/src/Eqs/pair_spin_exchange_function.jpg
deleted file mode 100644
index d9a7ed3ce0..0000000000
Binary files a/doc/src/Eqs/pair_spin_exchange_function.jpg and /dev/null differ
diff --git a/doc/src/Eqs/pair_spin_exchange_function.tex b/doc/src/Eqs/pair_spin_exchange_function.tex
deleted file mode 100644
index 054c6992f0..0000000000
--- a/doc/src/Eqs/pair_spin_exchange_function.tex
+++ /dev/null
@@ -1,13 +0,0 @@
-\documentclass[preview]{standalone}
-\usepackage{varwidth}
-\usepackage[utf8x]{inputenc}
-\usepackage{amsmath, amssymb, graphics, setspace}
-
-\begin{document}
-\begin{varwidth}{50in}
-  \begin{equation}
-    {J}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d}  \right)^2 \left( 1 - b \left( \frac{r_{ij}}{d}  \right)^2 \right) e^{-\left( \frac{r_{ij}}{d}  
-    \right)^2 }\Theta (R_c - r_{ij}) \nonumber
-  \end{equation}
-\end{varwidth}
-\end{document}
diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.jpg b/doc/src/Eqs/pair_spin_exchange_interaction.jpg
deleted file mode 100644
index c70d8a6554..0000000000
Binary files a/doc/src/Eqs/pair_spin_exchange_interaction.jpg and /dev/null differ
diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.tex b/doc/src/Eqs/pair_spin_exchange_interaction.tex
deleted file mode 100644
index f20b3e5740..0000000000
--- a/doc/src/Eqs/pair_spin_exchange_interaction.tex
+++ /dev/null
@@ -1,11 +0,0 @@
-\documentclass[preview]{standalone}
-\usepackage{varwidth}
-\usepackage[utf8x]{inputenc}
-\usepackage{amsmath,amssymb,amsthm,bm}
-\begin{document}
-\begin{varwidth}{50in}
-  \begin{equation}
-    \bm{H}_{ex} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber
-  \end{equation}
-\end{varwidth}
-\end{document}
diff --git a/doc/src/Eqs/pair_spin_neel_functions.jpg b/doc/src/Eqs/pair_spin_neel_functions.jpg
deleted file mode 100644
index 57023634bf..0000000000
Binary files a/doc/src/Eqs/pair_spin_neel_functions.jpg and /dev/null differ
diff --git a/doc/src/Eqs/pair_spin_neel_functions.tex b/doc/src/Eqs/pair_spin_neel_functions.tex
deleted file mode 100644
index ead5a2b87a..0000000000
--- a/doc/src/Eqs/pair_spin_neel_functions.tex
+++ /dev/null
@@ -1,13 +0,0 @@
-\documentclass[preview]{standalone}
-\usepackage{varwidth}
-\usepackage[utf8x]{inputenc}
-\usepackage{amsmath,amssymb,amsthm,bm}
-\begin{document}
-\begin{varwidth}{50in}
-  \begin{eqnarray}
-    g_1(r_{ij}) &=& g(r_{ij}) + \frac{12}{35} q(r_{ij}) \nonumber \\
-    q_1(r_{ij}) &=& \frac{9}{5} q(r_{ij}) \nonumber \\
-    q_2(r_{ij}) &=& - \frac{2}{5} q(r_{ij}) \nonumber
-  \end{eqnarray}
-\end{varwidth}
-\end{document}
diff --git a/doc/src/Eqs/pair_spin_neel_interaction.jpg b/doc/src/Eqs/pair_spin_neel_interaction.jpg
deleted file mode 100644
index c30600d840..0000000000
Binary files a/doc/src/Eqs/pair_spin_neel_interaction.jpg and /dev/null differ
diff --git a/doc/src/Eqs/pair_spin_neel_interaction.tex b/doc/src/Eqs/pair_spin_neel_interaction.tex
deleted file mode 100644
index 8b4ac33e73..0000000000
--- a/doc/src/Eqs/pair_spin_neel_interaction.tex
+++ /dev/null
@@ -1,16 +0,0 @@
-\documentclass[preview]{standalone}
-\usepackage{varwidth}
-\usepackage[utf8x]{inputenc}
-\usepackage{amsmath,amssymb,amsthm,bm}
-\begin{document}
-\begin{varwidth}{50in}
-  \begin{equation}
-    \mathcal{H}_{N\acute{e}el}=-\sum_{{ i,j=1,i\neq j}}^N g_1(r_{ij})\left(({\bm e}_{ij}\cdot {\bm s}_{i})({\bm e}_{ij}
-    \cdot {\bm s}_{j})-\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3} \right)
-    +q_1(r_{ij})\left( ({\bm e}_{ij}\cdot {\bm s}_{i})^2 -\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3}\right)
-    \left( ({\bm e}_{ij}\cdot {\bm s}_{i})^2 -\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3} \right)
-    + q_2(r_{ij}) \Big( ({\bm e}_{ij}\cdot {\bm s}_{i}) ({\bm e}_{ij}\cdot {\bm s}_{j})^3 + ({\bm e}_{ij}\cdot
-    {\bm s}_{j}) ({\bm e}_{ij}\cdot {\bm s}_{i})^3\Big) \nonumber
-  \end{equation}
-\end{varwidth}
-\end{document}
diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 71de83afa9..a1795a6776 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -518,6 +518,16 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted*
    Self-explanatory.
 
+*Bond/react: First neighbors of chiral atoms must be of mutually different types*
+   Self-explanatory.
+
+*Bond/react: Chiral atoms must have exactly four first neighbors*
+   Self-explanatory.
+
+*Bond/react: Molecule template 'Coords' section required for chiralIDs keyword*
+   The coordinates of atoms in the pre-reacted template are used to determine
+   chirality.
+
 *Bond/react special bond generation overflow*
    The number of special bonds per-atom created by a reaction exceeds the
    system setting. See the read\_data or create\_box command for how to
diff --git a/doc/src/Howto_pylammps.rst b/doc/src/Howto_pylammps.rst
index 64f1cc6036..2711e26914 100644
--- a/doc/src/Howto_pylammps.rst
+++ b/doc/src/Howto_pylammps.rst
@@ -362,18 +362,17 @@ accessible through its thermo name:
 
 .. code-block:: Python
 
-   L.runs[0].step # list of time steps in first run
-   L.runs[0].ke   # list of kinetic energy values in first run
+   L.runs[0].thermo.Step # list of time steps in first run
+   L.runs[0].thermo.Ke   # list of kinetic energy values in first run
 
 Together with matplotlib plotting data out of LAMMPS becomes simple:
 
-import matplotlib.plot as plt
-
 
 .. code-block:: Python
 
-   steps = L.runs[0].step
-   ke    = L.runs[0].ke
+   import matplotlib.plot as plt
+   steps = L.runs[0].thermo.Step
+   ke    = L.runs[0].thermo.Ke
    plt.plot(steps, ke)
 
 Error handling with PyLammps
diff --git a/doc/src/JPG/zeeman_langevin.jpg b/doc/src/JPG/zeeman_langevin.jpg
new file mode 100644
index 0000000000..53ce77d2a8
Binary files /dev/null and b/doc/src/JPG/zeeman_langevin.jpg differ
diff --git a/doc/src/Python_library.rst b/doc/src/Python_library.rst
index 8ad01e8a2b..e079df1a04 100644
--- a/doc/src/Python_library.rst
+++ b/doc/src/Python_library.rst
@@ -9,7 +9,7 @@ below assumes you have first imported the "lammps" module in your
 Python script, as follows:
 
 
-.. parsed-literal::
+.. code-block:: Python
 
    from lammps import lammps
 
@@ -23,7 +23,7 @@ The python/examples directory has Python scripts which show how Python
 can run LAMMPS, grab data, change it, and put it back into LAMMPS.
 
 
-.. parsed-literal::
+.. code-block:: Python
 
    lmp = lammps()           # create a LAMMPS object using the default liblammps.so library
                             # 4 optional args are allowed: name, cmdargs, ptr, comm
@@ -100,7 +100,7 @@ can run LAMMPS, grab data, change it, and put it back into LAMMPS.
 The lines
 
 
-.. parsed-literal::
+.. code-block:: Python
 
    from lammps import lammps
    lmp = lammps()
@@ -117,7 +117,7 @@ prompt.
 If the ptr argument is set like this:
 
 
-.. parsed-literal::
+.. code-block:: Python
 
    lmp = lammps(ptr=lmpptr)
 
@@ -134,7 +134,7 @@ Note that you can create multiple LAMMPS objects in your Python
 script, and coordinate and run multiple simulations, e.g.
 
 
-.. parsed-literal::
+.. code-block:: Python
 
    from lammps import lammps
    lmp1 = lammps()
@@ -230,7 +230,7 @@ ctypes vector of ints or doubles, allocated and initialized something
 like this:
 
 
-.. parsed-literal::
+.. code-block:: Python
 
    from ctypes import \*
    natoms = lmp.get_natoms()
@@ -265,6 +265,15 @@ following steps:
   Python script.
 
 
+----------
+
+.. autoclass:: lammps.lammps
+   :members:
+   :no-undoc-members:
+
+.. autoclass:: lammps.NeighList
+   :members:
+   :no-undoc-members:
 
 .. _lws: http://lammps.sandia.gov
 .. _ld: Manual.html
diff --git a/doc/src/_ext/table_from_list.py b/doc/src/_ext/table_from_list.py
new file mode 100644
index 0000000000..715a3c2488
--- /dev/null
+++ b/doc/src/_ext/table_from_list.py
@@ -0,0 +1,61 @@
+from docutils import nodes
+from sphinx.util.docutils import SphinxDirective
+from docutils.nodes import Element, Node
+from typing import Any, Dict, List
+from sphinx import addnodes
+from sphinx.util import logging
+from sphinx.errors import SphinxError
+
+class TableFromList(SphinxDirective):
+    has_content = True
+    required_arguments = 0
+    optional_arguments = 0
+    final_argument_whitespace = False
+    option_spec = {
+        'columns': int,
+    }
+
+    def run(self) -> List[Node]:
+        ncolumns = self.options.get('columns', 2)
+        node = addnodes.compact_paragraph()
+        node.document = self.state.document
+        self.state.nested_parse(self.content, self.content_offset, node)
+        if len(node.children) != 1 or not isinstance(node.children[0],
+                                                     nodes.bullet_list):
+            reporter = self.state.document.reporter
+            raise SphinxError('table_from_list content is not a list')
+        fulllist = node.children[0]
+
+        if (len(fulllist) % ncolumns) != 0:
+            raise SphinxError('number of list elements not a multiple of column number')
+
+        table = nodes.table()
+        tgroup = nodes.tgroup(cols=ncolumns)
+        table += tgroup
+
+        for i in range(ncolumns):
+            tgroup += nodes.colspec(colwidth=1)
+
+        tbody = nodes.tbody()
+        tgroup += tbody
+        current_row = nodes.row()
+
+        for idx, cell in enumerate(fulllist.children):
+            if len(current_row.children) == ncolumns:
+                tbody += current_row
+                current_row = nodes.row()
+            entry = nodes.entry()
+            current_row += entry
+            if len(cell.children) > 0:
+                entry += cell.children[0]
+
+        tbody += current_row
+        return [table]
+
+def setup(app):
+    app.add_directive("table_from_list", TableFromList)
+    return {
+        'version': '0.1',
+        'parallel_read_safe': True,
+        'parallel_write_safe': True,
+    }
diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst
index 217b3c85f4..03863eb5cf 100644
--- a/doc/src/bond_oxdna.rst
+++ b/doc/src/bond_oxdna.rst
@@ -6,6 +6,9 @@ bond_style oxdna/fene command
 bond_style oxdna2/fene command
 ==============================
 
+bond_style oxrna2/fene command
+==============================
+
 Syntax
 """"""
 
@@ -16,6 +19,8 @@ Syntax
 
    bond_style oxdna2/fene
 
+   bond_style oxrna2/fene
+
 Examples
 """"""""
 
@@ -28,10 +33,13 @@ Examples
    bond_style oxdna2/fene
    bond_coeff * 2.0 0.25 0.7564
 
+   bond_style oxrna2/fene
+   bond_coeff \* 2.0 0.25 0.76107
+
 Description
 """""""""""
 
-The *oxdna/fene* and *oxdna2/fene* bond styles use the potential
+The *oxdna/fene* , *oxdna2/fene* and *oxrna2/fene* bond styles use the potential
 
 .. math::
 
@@ -39,9 +47,9 @@ The *oxdna/fene* and *oxdna2/fene* bond styles use the potential
 
 
 to define a modified finite extensible nonlinear elastic (FENE)
-potential :ref:`(Ouldridge) <oxdna_fene>` to model the connectivity of the
-phosphate backbone in the oxDNA force field for coarse-grained
-modelling of DNA.
+potential :ref:`(Ouldridge) <Ouldridge0>` to model the connectivity of the
+phosphate backbone in the oxDNA/oxRNA force field for coarse-grained
+modelling of DNA/RNA.
 
 The following coefficients must be defined for the bond type via the
 :doc:`bond\_coeff <bond_coeff>` command as given in the above example, or
@@ -57,27 +65,36 @@ commands:
 
    The oxDNA bond style has to be used together with the
    corresponding oxDNA pair styles for excluded volume interaction
-   *oxdna/excv*\ , stacking *oxdna/stk*\ , cross-stacking *oxdna/xstk* and
+   *oxdna/excv* , stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and
    coaxial stacking interaction *oxdna/coaxstk* as well as
    hydrogen-bonding interaction *oxdna/hbond* (see also documentation of
    :doc:`pair\_style oxdna/excv <pair_oxdna>`). For the oxDNA2
-   :ref:`(Snodin) <oxdna2>` bond style the analogous pair styles and an
-   additional Debye-Hueckel pair style *oxdna2/dh* have to be defined.
+   :ref:`(Snodin) <Snodin0>` bond style the analogous pair styles 
+   *oxdna2/excv* , *oxdna2/stk* , *oxdna2/xstk* , *oxdna2/coaxstk* ,
+   *oxdna2/hbond* and an additional Debye-Hueckel pair style 
+   *oxdna2/dh* have to be defined. The same applies to the oxRNA2
+   :ref:`(Sulc1) <Sulc01>` styles. 
    The coefficients in the above example have to be kept fixed and cannot
    be changed without reparameterizing the entire model.
 
-Example input and data files for DNA duplexes can be found in
-examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/.  A simple python
-setup tool which creates single straight or helical DNA strands, DNA
-duplexes or arrays of DNA duplexes can be found in
+Example input and data files for DNA and RNA duplexes can be found in
+examples/USER/cgdna/examples/oxDNA/ , /oxDNA2/ and /oxRNA2/.  A simple python
+setup tool which creates single straight or helical DNA strands, DNA/RNA
+duplexes or arrays of DNA/RNA duplexes can be found in
 examples/USER/cgdna/util/.
 
-Please cite :ref:`(Henrich) <Henrich2>` and the relevant oxDNA articles in
-any publication that uses this implementation.  The article contains
-more information on the model, the structure of the input file, the
-setup tool and the performance of the LAMMPS-implementation of oxDNA.
-The preprint version of the article can be found
+Please cite :ref:`(Henrich) <Henrich0>` in any publication that uses 
+this implementation.  The article contains general information 
+on the model, its implementation and performance as well as the structure of 
+the data and input file. The preprint version of the article can be found
 `here <PDF/USER-CGDNA.pdf>`_.
+Please cite also the relevant oxDNA/oxRNA publications. These are 
+:ref:`(Ouldridge) <Ouldridge0>` and 
+:ref:`(Ouldridge-DPhil) <Ouldridge-DPhil0>` for oxDNA, 
+:ref:`(Snodin) <Snodin0>` for oxDNA2, 
+:ref:`(Sulc1) <Sulc01>` for oxRNA2 
+and for sequence-specific hydrogen-bonding and stacking interactions 
+:ref:`(Sulc2) <Sulc02>`.
 
 
 ----------
@@ -94,32 +111,36 @@ USER-CGDNA package and the MOLECULE and ASPHERE package.  See the
 Related commands
 """"""""""""""""
 
-:doc:`pair\_style oxdna/excv <pair_oxdna>`, :doc:`pair\_style oxdna2/excv <pair_oxdna2>`, :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`,
-:doc:`bond\_coeff <bond_coeff>`
+:doc:`pair\_style oxdna/excv <pair_oxdna>`, :doc:`pair\_style oxdna2/excv <pair_oxdna2>`, :doc:`pair\_style oxrna2/excv <pair_oxrna2>`, 
+:doc:`bond\_coeff <bond_coeff>`, :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`
 
-**Default:** none
+**Default:**
+
+none
 
 
 ----------
 
+.. _Henrich0:
 
-.. _Henrich2:
+**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).
 
+.. _Ouldridge-DPhil0:
 
+**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011).
 
-**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk,
-T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).
+.. _Ouldridge0:
 
-.. _oxdna\_fene:
+**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011).
 
+.. _Snodin0:
 
+**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015).
 
-**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye,
-J. Chem. Phys. 134, 085101 (2011).
+.. _Sulc01:
 
-.. _oxdna2:
+**(Sulc1)** P. Sulc, F. Romano, T. E. Ouldridge, et al., J. Chem. Phys. 140, 235102 (2014).
 
+.. _Sulc02:
 
-
-**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al.,
-J. Chem. Phys. 142, 234901 (2015).
+**(Sulc2)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012).
diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index af9c3d6fbc..9c66c58bd9 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -287,9 +287,10 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` doc
 * :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>` -
 * :doc:`smd/ulsph/stress <compute_smd_ulsph_stress>` - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics
 * :doc:`smd/vol <compute_smd_vol>` - per-particle volumes and their sum in Smooth Mach Dynamics
-* :doc:`sna/atom <compute_sna_atom>` - calculate bispectrum coefficients for each atom
-* :doc:`snad/atom <compute_sna_atom>` - derivative of bispectrum coefficients for each atom
-* :doc:`snav/atom <compute_sna_atom>` - virial contribution from bispectrum coefficients for each atom
+* :doc:`snap <compute_sna_atom>` - bispectrum components and related quantities for a group of atoms
+* :doc:`sna/atom <compute_sna_atom>` - bispectrum components for each atom
+* :doc:`snad/atom <compute_sna_atom>` - derivative of bispectrum components for each atom
+* :doc:`snav/atom <compute_sna_atom>` - virial contribution from bispectrum components for each atom
 * :doc:`spin <compute_spin>` - magnetic quantities for a system of atoms having spins
 * :doc:`stress/atom <compute_stress_atom>` - stress tensor for each atom
 * :doc:`stress/mop <compute_stress_mop>` - normal components of the local stress tensor using the method of planes
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index 882fdbb0a0..8556b3971b 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -9,6 +9,9 @@ compute snad/atom command
 compute snav/atom command
 =========================
 
+compute snap command
+====================
+
 Syntax
 """"""
 
@@ -17,7 +20,8 @@ Syntax
 
    compute ID group-ID sna/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
    compute ID group-ID snad/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
-   compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+   compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... 
+   compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * sna/atom = style name of this compute command
@@ -53,12 +57,17 @@ Examples
    compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 rmin0 0.0
    compute db all sna/atom 1.4 0.95 6 2.0 1.0
    compute vb all sna/atom 1.4 0.95 6 2.0 1.0
+   compute snap all snap 1.4 0.95 6 2.0 1.0
 
 Description
 """""""""""
 
-Define a computation that calculates a set of bispectrum components
-for each atom in a group.
+Define a computation that calculates a set of quantities related to the
+bispectrum components of the atoms in a group. These computes are
+used primarily for calculating the dependence of energy, force, and
+stress components on the linear coefficients in the 
+:doc:`snap pair\_style <pair_snap>`, which is useful when training a
+SNAP potential to match target data.
 
 Bispectrum components of an atom are order parameters characterizing
 the radial and angular distribution of neighbor atoms. The detailed
@@ -148,6 +157,30 @@ Again, the sum is over all atoms *i'* of atom type *I*\ .  For each atom
 virial components, each atom type, and each bispectrum component.  See
 section below on output for a detailed explanation.
 
+Compute *snap* calculates a global array contains information related
+to all three of the above per-atom computes *sna/atom*\ , *snad/atom*\ ,
+and *snav/atom*\ . The first row of the array contains the summation of 
+*sna/atom* over all atoms, but broken out by type. The last six rows
+of the array contain the summation of *snav/atom* over all atoms, broken
+out by type. In between these are 3\*\ *N* rows containing the same values
+computed by *snad/atom* (these are already summed over all atoms and
+broken out by type). The element in the last column of each row contains
+the potential energy, force, or stress, according to the row.
+These quantities correspond to the user-specified reference potential
+that must be subtracted from the target data when fitting SNAP.
+The potential energy calculation uses the built in compute *thermo\_pe*.
+The stress calculation uses a compute called *snap\_press* that is
+automatically created behind the scenes, according to the following
+command:
+
+
+.. parsed-literal::
+
+   compute snap_press all pressure NULL virial
+
+See section below on output for a detailed explanation of the data
+layout in the global array.
+
 The value of all bispectrum components will be zero for atoms not in
 the group. Neighbor atoms not in the group do not contribute to the
 bispectrum of atoms in the group.
@@ -239,10 +272,25 @@ block contains six sub-blocks corresponding to the *xx*\ , *yy*\ , *zz*\ ,
 notation.  Each of these sub-blocks contains one column for each
 bispectrum component, the same as for compute *sna/atom*
 
+Compute *snap* evaluates a global array. 
+The columns are arranged into
+*ntypes* blocks, listed in order of atom type *I*\ . Each block
+contains one column for each bispectrum component, the same as for compute
+*sna/atom*\ . A final column contains the corresponding energy, force component
+on an atom, or virial stress component. The rows of the array appear 
+in the following order:
+
+* 1 row: *sna/atom* quantities summed for all atoms of type *I*
+* 3\*\ *N* rows: *snad/atom* quantities, with derivatives w.r.t. x, y, and z coordinate of atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID.
+* 6 rows: *snav/atom* quantities summed for all atoms of type *I*
+
 For example, if *K* =30 and ntypes=1, the number of columns in the per-atom
 arrays generated by *sna/atom*\ , *snad/atom*\ , and *snav/atom*
 are 30, 90, and 180, respectively. With *quadratic* value=1,
 the numbers of columns are 930, 2790, and 5580, respectively.
+The number of columns in the global array generated by *snap*
+are 31, and 931, respectively, while the number of rows is
+1+3\*\ *N*\ +6, where *N* is the total number of atoms.
 
 If the *quadratic* keyword value is set to 1, then additional
 columns are generated, corresponding to
diff --git a/doc/src/compute_spin.rst b/doc/src/compute_spin.rst
index 4dd3103d78..034d2ab685 100644
--- a/doc/src/compute_spin.rst
+++ b/doc/src/compute_spin.rst
@@ -7,7 +7,7 @@ Syntax
 """"""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID spin
 
@@ -18,7 +18,7 @@ Examples
 """"""""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute out_mag all spin
 
@@ -28,24 +28,22 @@ Description
 Define a computation that calculates magnetic quantities for a system
 of atoms having spins.
 
-This compute calculates 6 magnetic quantities.
+This compute calculates the following 6 magnetic quantities:
 
-The three first quantities are the x,y and z coordinates of the total
-magnetization.
+* the three first quantities are the x,y and z coordinates of the total
+  magnetization,
+* the fourth quantity is the norm of the total magnetization,
+* The fifth quantity is the magnetic energy (in eV),
+* The sixth one is referred to as the spin temperature, according
+  to the work of :ref:`(Nurdin) <Nurdin1>`.
 
-The fourth quantity is the norm of the total magnetization.
-
-The fifth quantity is the magnetic energy.
-
-The sixth one is referred to as the spin temperature, according
-to the work of :ref:`(Nurdin) <Nurdin1>`.
 
 The simplest way to output the results of the compute spin calculation
 is to define some of the quantities as variables, and to use the thermo and
 thermo\_style commands, for example:
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute out_mag         all spin
 
@@ -74,9 +72,13 @@ The *spin* compute is part of the SPIN package.  This compute is only
 enabled if LAMMPS was built with this package.  See the :doc:`Build package <Build_package>` doc page for more info.  The atom\_style
 has to be "spin" for this compute to be valid.
 
-**Related commands:** none
+**Related commands:**
 
-**Default:** none
+none
+
+**Default:**
+
+none
 
 
 ----------
@@ -87,8 +89,3 @@ has to be "spin" for this compute to be valid.
 
 
 **(Nurdin)** Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000)
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst
index 2886eb8f4e..3a066ab55b 100644
--- a/doc/src/fix_ave_atom.rst
+++ b/doc/src/fix_ave_atom.rst
@@ -88,7 +88,7 @@ command creates a per-atom array with 6 columns:
 
    compute my_stress all stress/atom NULL
    fix 1 all ave/atom 10 20 1000 c_my_stress[\*]
-   fix 1 all ave/atom 10 20 1000 c_my_stress[1] c_my_stress[1] &
+   fix 1 all ave/atom 10 20 1000 c_my_stress[1] c_my_stress[2] &
                                  c_my_stress[3] c_my_stress[4] &
                                  c_my_stress[5] c_my_stress[6]
 
diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst
index ab63aa232c..b2866eb9c7 100644
--- a/doc/src/fix_bond_react.rst
+++ b/doc/src/fix_bond_react.rst
@@ -20,9 +20,9 @@ Syntax
 * the common keyword/values may be appended directly after 'bond/react'
 * this applies to all reaction specifications (below)
 * common\_keyword = *stabilization*
-  
+
   .. parsed-literal::
-  
+
        *stabilization* values = *no* or *yes* *group-ID* *xmax*
          *no* = no reaction site stabilization
          *yes* = perform reaction site stabilization
@@ -40,9 +40,9 @@ Syntax
 * map\_file = name of file specifying corresponding atom-IDs in the pre- and post-reacted templates
 * zero or more individual keyword/value pairs may be appended to each react argument
 * individual\_keyword = *prob* or *max\_rxn* or *stabilize\_steps* or *update\_edges*
-  
+
   .. parsed-literal::
-  
+
          *prob* values = fraction seed
            fraction = initiate reaction with this probability if otherwise eligible
            seed = random number seed (positive integer)
@@ -253,7 +253,7 @@ A discussion of correctly handling this is also provided on the
 The map file is a text document with the following format:
 
 A map file has a header and a body. The header of map file the
-contains one mandatory keyword and four optional keywords. The
+contains one mandatory keyword and five optional keywords. The
 mandatory keyword is 'equivalences':
 
 
@@ -269,10 +269,11 @@ The optional keywords are 'edgeIDs', 'deleteIDs', 'customIDs' and
 
    N *edgeIDs* = # of edge atoms N in the pre-reacted molecule template
    N *deleteIDs* = # of atoms N that are specified for deletion
+   N *chiralIDs* = # of specified chiral centers N
    N *customIDs* = # of atoms N that are specified for a custom update
    N *constraints* = # of specified reaction constraints N
 
-The body of the map file contains two mandatory sections and four
+The body of the map file contains two mandatory sections and five
 optional sections. The first mandatory section begins with the keyword
 'BondingIDs' and lists the atom IDs of the bonding atom pair in the
 pre-reacted molecule template. The second mandatory section begins
@@ -284,12 +285,14 @@ molecule template. The first optional section begins with the keyword
 'EdgeIDs' and lists the atom IDs of edge atoms in the pre-reacted
 molecule template. The second optional section begins with the keyword
 'DeleteIDs' and lists the atom IDs of pre-reaction template atoms to
-delete. The third optional section begins with the keyword 'Custom
+delete. The third optional section begins with the keyword 'ChiralIDs'
+lists the atom IDs of chiral atoms whose handedness should be
+enforced. The fourth optional section begins with the keyword 'Custom
 Edges' and allows for forcing the update of a specific atom's atomic
 charge. The first column is the ID of an atom near the edge of the
 pre-reacted molecule template, and the value of the second column is
 either 'none' or 'charges.' Further details are provided in the
-discussion of the 'update\_edges' keyword. The fourth optional section
+discussion of the 'update\_edges' keyword. The fifth optional section
 begins with the keyword 'Constraints' and lists additional criteria
 that must be satisfied in order for the reaction to occur. Currently,
 there are three types of constraints available, as discussed below.
@@ -332,6 +335,15 @@ A sample map file is given below:
 ----------
 
 
+The handedness of atoms that are chiral centers can be enforced by
+listing their IDs in the ChiralIDs section. A chiral atom must be
+bonded to four atoms with mutually different atom types. This feature
+uses the coordinates and types of the involved atoms in the
+pre-reaction template to determine handedness. Three atoms bonded to
+the chiral center are arbitrarily chosen, to define an oriented plane,
+and the relative position of the fourth bonded atom determines the
+chiral center's handedness.
+
 Any number of additional constraints may be specified in the
 Constraints section of the map file. The constraint of type 'distance'
 has syntax as follows:
diff --git a/doc/src/fix_nve_dot.rst b/doc/src/fix_nve_dot.rst
index 33d9f61b49..5fc6a46ab5 100644
--- a/doc/src/fix_nve_dot.rst
+++ b/doc/src/fix_nve_dot.rst
@@ -26,11 +26,11 @@ Examples
 Description
 """""""""""
 
-Apply a rigid-body integrator as described in :ref:`(Davidchack) <Davidchack1>`
+Apply a rigid-body integrator as described in :ref:`(Davidchack) <Davidchack4>`
 to a group of atoms, but without Langevin dynamics.
 This command performs Molecular dynamics (MD)
 via a velocity-Verlet algorithm and an evolution operator that rotates
-the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) <Miller1>`.
+the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) <Miller4>`.
 
 This command is the equivalent of the :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`
 without damping and noise and can be used to determine the stability range
@@ -40,7 +40,7 @@ The command is equivalent to the :doc:`fix nve <fix_nve>`.
 The particles are always considered to have a finite size.
 
 An example input file can be found in /examples/USER/cgdna/examples/duplex1/.
-Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) <Henrich3>`.
+Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) <Henrich4>`.
 The preprint version of the article can be found `here <PDF/USER-CGDNA.pdf>`_.
 
 
@@ -66,19 +66,15 @@ Related commands
 ----------
 
 
-.. _Davidchack1:
-
-
-
-.. _Miller1:
+.. _Davidchack4:
 
 **(Davidchack)** R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015).
 
-
-.. _Henrich3:
+.. _Miller4:
 
 **(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002).
 
+.. _Henrich4:
 
 **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).
 
diff --git a/doc/src/fix_nve_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst
index 408aaf919e..3143db968f 100644
--- a/doc/src/fix_nve_dotc_langevin.rst
+++ b/doc/src/fix_nve_dotc_langevin.rst
@@ -38,14 +38,14 @@ Description
 """""""""""
 
 Apply a rigid-body Langevin-type integrator of the kind "Langevin C"
-as described in :ref:`(Davidchack) <Davidchack2>`
+as described in :ref:`(Davidchack) <Davidchack5>`
 to a group of atoms, which models an interaction with an implicit background
 solvent.  This command performs Brownian dynamics (BD)
 via a technique that splits the integration into a deterministic Hamiltonian
 part and the Ornstein-Uhlenbeck process for noise and damping.
 The quaternion degrees of freedom are updated though an evolution
 operator which performs a rotation in quaternion space, preserves
-the quaternion norm and is akin to :ref:`(Miller) <Miller2>`.
+the quaternion norm and is akin to :ref:`(Miller) <Miller5>`.
 
 In terms of syntax this command has been closely modelled on the
 :doc:`fix langevin <fix_langevin>` and its *angmom* option. But it combines
@@ -86,7 +86,7 @@ dt damp), where Kb is the Boltzmann constant, T is the desired
 temperature, m is the mass of the particle, dt is the timestep size,
 and damp is the damping factor.  Random numbers are used to randomize
 the direction and magnitude of this force as described in
-:ref:`(Dunweg) <Dunweg3>`, where a uniform random number is used (instead of
+:ref:`(Dunweg) <Dunweg5>`, where a uniform random number is used (instead of
 a Gaussian random number) for speed.
 
 
@@ -128,7 +128,7 @@ The scale factor after the *angmom* keyword gives the ratio of the rotational to
 the translational friction coefficient.
 
 An example input file can be found in /examples/USER/cgdna/examples/duplex2/.
-Further details of the implementation and stability of the integrators are contained in :ref:`(Henrich) <Henrich4>`.
+Further details of the implementation and stability of the integrators are contained in :ref:`(Henrich) <Henrich5>`.
 The preprint version of the article can be found `here <PDF/USER-CGDNA.pdf>`_.
 
 
@@ -154,24 +154,19 @@ Related commands
 ----------
 
 
-.. _Davidchack2:
-
-
-
-.. _Miller2:
+.. _Davidchack5:
 
 **(Davidchack)** R.L Davidchack, T.E. Ouldridge, M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015).
 
-
-.. _Dunweg3:
+.. _Miller5:
 
 **(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002).
 
-
-.. _Henrich4:
+.. _Dunweg5:
 
 **(Dunweg)** B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991).
 
+.. _Henrich5:
 
 **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).
 
diff --git a/doc/src/fix_precession_spin.rst b/doc/src/fix_precession_spin.rst
index f2b99fa4a2..2c84eaa304 100644
--- a/doc/src/fix_precession_spin.rst
+++ b/doc/src/fix_precession_spin.rst
@@ -7,7 +7,7 @@ Syntax
 """"""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group precession/spin style args
 
@@ -37,7 +37,7 @@ Examples
 """"""""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0
    fix 1 3 precession/spin anisotropy 0.001 0.0 0.0 1.0
@@ -53,42 +53,83 @@ Style *zeeman* is used for the simulation of the interaction
 between the magnetic spins in the defined group and an external
 magnetic field:
 
-.. image:: Eqs/force_spin_zeeman.jpg
+.. math::
+
+   H_{Zeeman} = -g \sum_{i=0}^{N}\mu_{i}\, \vec{s}_{i} \cdot\vec{B}_{ext}
+
+with:
+
+* :math:`\vec{B}_{ext}` the external magnetic field (in T)
+* :math:`g` the Lande factor (hard-coded as :math:`g=2.0`)
+* :math:`\vec{s}_i` the unitary vector describing the orientation of spin :math:`i`
+* :math:`\mu_i` the atomic moment of spin :math:`i` given as a multiple of the
+  Bohr magneton :math:`\mu_B` (for example, :math:`\mu_i \approx 2.2` in bulk iron).
+
+
+The field value in Tesla is multiplied by the gyromagnetic
+ratio, :math:`g \cdot \mu_B/\hbar`, converting it into a precession frequency in
+rad.THz (in metal units and with :math:`\mu_B = 5.788 eV/T`).
+
+As a comparison, the figure below displays the simulation of a
+single spin (of norm :math:`\mu_i = 1.0`) submitted to an external
+magnetic field of :math:`\vert B_{ext}\vert = 10.0\; \mathrm{Tesla}` (and oriented along the z
+axis). 
+The upper plot shows the average magnetization along the
+external magnetic field axis and the lower plot the Zeeman
+energy, both as a function of temperature.
+The reference result is provided by the plot of the Langevin 
+function for the same parameters.
+
+.. image:: JPG/zeeman_langevin.jpg
    :align: center
 
-with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T
-in metal units).
+The temperature effects are accounted for by connecting the spin
+:math:`i` to a thermal bath using a Langevin thermostat (see
+:doc:`fix\_langevin\_spin <fix_langevin_spin>` for the definition of 
+this thermostat).
 
 Style *anisotropy* is used to simulate an easy axis or an easy plane
 for the magnetic spins in the defined group:
 
-.. image:: Eqs/force_spin_aniso.jpg
-   :align: center
+.. math::
 
-with n defining the direction of the anisotropy, and K (in eV) its intensity.
-If K>0, an easy axis is defined, and if K<0, an easy plane is defined.
+   H_{aniso}  = -\sum_{{ i}=1}^{N} K_{an}(\mathbf{r}_{i})\, \left( \vec{s}_{i} \cdot \vec{n}_{i} \right)^2
+
+with :math:`n` defining the direction of the anisotropy, and :math:`K` (in eV) its intensity.
+If :math:`K > 0`, an easy axis is defined, and if :math:`K < 0`, an easy plane is defined.
 
 Style *cubic* is used to simulate a cubic anisotropy, with three
 possible easy axis for the magnetic spins in the defined group:
 
-.. image:: Eqs/fix_spin_cubic.jpg
-   :align: center
+.. math::
 
-with K1 and K2c (in eV) the intensity coefficients and
-n1, n2 and n3 defining the three anisotropic directions
-defined by the command (from n1x to n3z).
-For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an
-iron type anisotropy (easy axis along the (001)-type cube
-edges), and K1 > 0 defines a nickel type anisotropy (easy axis
-along the (111)-type cube diagonals).
-K2\^c > 0 also defines easy axis along the (111)-type cube
+   H_{cubic} = -\sum_{{ i}=1}^{N} K_{1}
+   \Big[
+   \left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
+   \left(\vec{s}_{i} \cdot \vec{n_2} \right)^2 +
+   \left(\vec{s}_{i} \cdot \vec{n_2} \right)^2
+   \left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 +
+   \left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
+   \left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 \Big]
+   +K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
+   \left(\vec{s}_{i} \cdot \vec{n_2} \right)^2
+   \left(\vec{s}_{i} \cdot \vec{n_3} \right)^2
+
+with :math:`K_1` and :math:`K_{2c}` (in eV) the intensity coefficients and
+:math:`\vec{n}_1`, :math:`\vec{n}_2` and :math:`\vec{n}_3` defining the three anisotropic directions
+defined by the command (from *n1x* to *n3z*).
+For :math:`\vec{n}_1 = (1 0 0)`, :math:`\vec{n}_2 = (0 1 0)`, and :math:`\vec{n}_3 = (0 0 1)`, :math:`K_1 < 0` defines an
+iron type anisotropy (easy axis along the :math:`(0 0 1)`-type cube
+edges), and :math:`K_1 > 0` defines a nickel type anisotropy (easy axis
+along the :math:`(1 1 1)`-type cube diagonals).
+:math:`K_2^c > 0` also defines easy axis along the :math:`(1 1 1)`-type cube
 diagonals.
 See chapter 2 of :ref:`(Skomski) <Skomski1>` for more details on cubic
 anisotropies.
 
-In all cases, the choice of (x y z) only imposes the vector
+In all cases, the choice of :math:`(x y z)` only imposes the vector
 directions for the forces. Only the direction of the vector is
-important; it's length is ignored (the entered vectors are
+important; its length is ignored (the entered vectors are
 normalized).
 
 Those styles can be combined within one single command line.
@@ -105,7 +146,7 @@ The :doc:`fix\_modify <fix_modify>` *energy* option is supported by this fix
 to add this magnetic potential energy to the potential energy of the system,
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix             1 all precession/spin zeeman 1.0 0.0 0.0 1.0
    fix_modify      1 energy yes
@@ -128,7 +169,9 @@ Related commands
 
 :doc:`atom\_style spin <atom_style>`
 
-**Default:** none
+**Default:**
+
+none
 
 
 ----------
@@ -140,8 +183,3 @@ Related commands
 
 **(Skomski)** Skomski, R. (2008). Simple models of magnetism.
 Oxford University Press.
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 804b2e126e..06cebea6c4 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -547,10 +547,10 @@ the *cuda/aware* keyword is automatically set to *off* by default. When
 the *cuda/aware* keyword is set to *off* while any of the *comm*
 keywords are set to *device*\ , the value for these *comm* keywords will
 be automatically changed to *host*\ . This setting has no effect if not
-running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later
-versions), Mvapich2 1.9 (or later) when the "MV2\_USE\_CUDA" environment
-variable is set to "1", CrayMPI, and IBM Spectrum MPI when the "-gpu"
-flag is used.
+running on GPUs or if using only one MPI rank. CUDA-aware MPI is available
+for OpenMPI 1.8 (or later versions), Mvapich2 1.9 (or later) when the
+"MV2\_USE\_CUDA" environment variable is set to "1", CrayMPI, and IBM
+Spectrum MPI when the "-gpu" flag is used.
 
 
 ----------
diff --git a/doc/src/pair_agni.rst b/doc/src/pair_agni.rst
index 5194d670b4..96bcf5eccd 100644
--- a/doc/src/pair_agni.rst
+++ b/doc/src/pair_agni.rst
@@ -105,8 +105,11 @@ Restrictions
 
 
 Currently, only elemental systems are implemented. Also, the method
-only provides access to the forces and not energies or
-stresses. However, one can access the energy via thermodynamic
+only provides access to the forces and not energies or stresses.
+The lack of potential energy data makes this pair style incompatible with
+several of the :doc:`minimizer algorthms <min_style>` like *cg* or *sd*\ .
+It should work with damped dynamics based minimizers like *fire* or
+*quickmin*\ .  However, one can access the energy via thermodynamic
 integration of the forces as discussed in
 :ref:`(Botu3) <Botu2016construct>`.  This pair style is part of the
 USER-MISC package. It is only enabled if LAMMPS was built with that
diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index d5f522462d..294bec9b8c 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -432,7 +432,7 @@ option by an additional factor of *a*\ , the radius of the contact region. The t
 Here, *a* is the radius of the contact region, given by :math:`a =\sqrt{R\delta}`
 for all normal contact models, except for *jkr*\ , where it is given
 implicitly by :math:`\delta = a^2/R - 2\sqrt{\pi \gamma a/E}`, see
-discussion above. To match the Mindlin solution, one should set :math:`k_t = 8G`, where :math:`G` is the shear modulus, related to Young's modulus
+discussion above. To match the Mindlin solution, one should set :math:`k_t = 4G/(2-\nu)`, where :math:`G` is the shear modulus, related to Young's modulus
 :math:`E` by :math:`G = E/(2(1+\nu))`, where :math:`\nu` is Poisson's ratio. This
 can also be achieved by specifying *NULL* for :math:`k_t`, in which case a
 normal contact model that specifies material parameters :math:`E` and
diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst
index 18bba57c1a..54140a9faf 100644
--- a/doc/src/pair_lj.rst
+++ b/doc/src/pair_lj.rst
@@ -102,6 +102,9 @@ pair\_style lj/cut/tip4p/long/omp command
 pair\_style lj/cut/tip4p/long/opt command
 =========================================
 
+pair\_style lj/cut/tip4p/long/gpu command
+=====================================
+
 Syntax
 """"""
 
diff --git a/doc/src/pair_meamc.rst b/doc/src/pair_meamc.rst
index daa10906c7..ac858ce24b 100644
--- a/doc/src/pair_meamc.rst
+++ b/doc/src/pair_meamc.rst
@@ -233,15 +233,20 @@ where
    Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened
                  by K (I<=J); default = 2.0
    lattce(I,J) = lattice structure of I-J reference structure:
-                   dia = diamond (interlaced fcc for alloy)
                    fcc = face centered cubic
                    bcc = body centered cubic
-                   dim = dimer
-                   b1  = rock salt (NaCl structure)
                    hcp = hexagonal close-packed
+                   dim = dimer
+                   dia = diamond (interlaced fcc for alloy)
+                   dia3= diamond structure with primary 1NN and secondary 3NN interation
+                   b1  = rock salt (NaCl structure)
                    c11 = MoSi2 structure
                    l12 = Cu3Au structure (lower case L, followed by 12)
                    b2  = CsCl structure (interpenetrating simple cubic)
+                   ch4 = methane-like structure, only for binary system
+                   lin = linear structure (180 degree angle)
+                   zig = zigzag structure with a uniform angle
+                   tri = H2O-like structure that has an angle
    nn2(I,J)    = turn on second-nearest neighbor MEAM formulation for
                  I-J pair (see for example :ref:`(Lee) <Lee>`).
                    0 = second-nearest neighbor formulation off
@@ -254,6 +259,8 @@ where
    zbl(I,J)    = blend the MEAM I-J pair potential with the ZBL potential for small
                  atom separations :ref:`(ZBL) <ZBL>`
                    default = 1
+   theta(I,J)  = angle between three atoms in line, zigzag, and trimer reference structures in degrees
+                   default = 180
    gsmooth_factor  = factor determining the length of the G-function smoothing
                      region; only significant for ibar=0 or ibar=4.
                          99.0 = short smoothing region, sharp step
diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst
index b40cf1f6cc..727f19c327 100644
--- a/doc/src/pair_oxdna.rst
+++ b/doc/src/pair_oxdna.rst
@@ -36,8 +36,8 @@ Syntax
      *oxdna/stk* args = seq T xi kappa 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
        seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength)
        T = temperature (oxDNA units, 0.1 = 300 K)
-       xi = temperature-independent coefficient in stacking strength
-       kappa = coefficient of linear temperature dependence in stacking strength
+       xi = 1.3448 (temperature-independent coefficient in stacking strength)
+       kappa = 2.6568 (coefficient of linear temperature dependence in stacking strength)
      *oxdna/hbond* args = seq eps 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
        seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength)
        eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs)
@@ -94,11 +94,15 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn
 A simple python setup tool which creates single straight or helical DNA strands,
 DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/.
 
-Please cite :ref:`(Henrich) <Henrich1>` and the relevant oxDNA articles in any publication that uses this implementation.
-The article contains more information on the model, the structure of the input file, the setup tool
-and the performance of the LAMMPS-implementation of oxDNA.
-The preprint version of the article can be found `here <PDF/USER-CGDNA.pdf>`_.
-
+Please cite :ref:`(Henrich) <Henrich1>` in any publication that uses
+this implementation.  The article contains general information
+on the model, its implementation and performance as well as the structure of
+the data and input file. The preprint version of the article can be found
+`here <PDF/USER-CGDNA.pdf>`_.
+Please cite also the relevant oxDNA publications
+:ref:`(Ouldridge) <Ouldridge1>`, 
+:ref:`(Ouldridge-DPhil) <Ouldridge-DPhil1>`
+and :ref:`(Sulc) <Sulc1>`.
 
 ----------
 
@@ -114,39 +118,32 @@ USER-CGDNA package and the MOLECULE and ASPHERE package.  See the
 Related commands
 """"""""""""""""
 
-:doc:`bond\_style oxdna/fene <bond_oxdna>`, :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`, :doc:`pair\_coeff <pair_coeff>`,
-:doc:`bond\_style oxdna2/fene <bond_oxdna>`, :doc:`pair\_style oxdna2/excv <pair_oxdna2>`
-
+:doc:`bond\_style oxdna/fene <bond_oxdna>`, :doc:`pair\_coeff <pair_coeff>`,
+:doc:`bond\_style oxdna2/fene <bond_oxdna>`, :doc:`pair\_style oxdna2/excv <pair_oxdna2>`,
+:doc:`bond\_style oxrna2/fene <bond_oxdna>`, :doc:`pair\_style oxrna2/excv <pair_oxrna2>`,
+:doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`
+ 
 **Default:** none
 
 
 ----------
 
-
 .. _Henrich1:
 
-
-
 **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).
 
-.. _Sulc1:
-
-
-
-**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012).
-
 .. _Ouldridge-DPhil1:
 
-
-
-**(Ouldrigde-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011).
+**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011).
 
 .. _Ouldridge1:
 
-
-
 **(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011).
 
+.. _Sulc1:
+
+**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012).
+
 
 .. _lws: http://lammps.sandia.gov
 .. _ld: Manual.html
diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst
index 4f64197f44..77052da666 100644
--- a/doc/src/pair_oxdna2.rst
+++ b/doc/src/pair_oxdna2.rst
@@ -39,15 +39,15 @@ Syntax
      *oxdna2/stk* args = seq T xi kappa 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
        seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength)
        T = temperature (oxDNA units, 0.1 = 300 K)
-       xi = temperature-independent coefficient in stacking strength
-       kappa = coefficient of linear temperature dependence in stacking strength
+       xi = 1.3523 (temperature-independent coefficient in stacking strength)
+       kappa = 2.6717 (coefficient of linear temperature dependence in stacking strength)
      *oxdna2/hbond* args = seq eps 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
        seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength)
        eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs)
      *oxdna2/dh* args = T rhos qeff
        T = temperature (oxDNA units, 0.1 = 300 K)
        rhos = salt concentration (mole per litre)
-       qeff = effective charge (elementary charges)
+       qeff = 0.815 (effective charge in elementary charges)
 
 Examples
 """"""""
@@ -63,7 +63,7 @@ Examples
    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
    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
    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
-   pair_coeff \* \* oxdna2/dh      0.1 1.0 0.815
+   pair_coeff \* \* oxdna2/dh      0.1 0.5 0.815
 
 Description
 """""""""""
@@ -83,7 +83,7 @@ The exact functional form of the pair styles is rather complex.
 The individual potentials consist of products of modulation factors,
 which themselves are constructed from a number of more basic potentials
 (Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms.
-We refer to :ref:`(Snodin) <Snodin>` and the original oxDNA publications :ref:`(Ouldridge-DPhil) <Ouldridge-DPhil2>`
+We refer to :ref:`(Snodin) <Snodin2>` and the original oxDNA publications :ref:`(Ouldridge-DPhil) <Ouldridge-DPhil2>`
 and  :ref:`(Ouldridge) <Ouldridge2>` for a detailed description of the oxDNA2 force field.
 
 .. note::
@@ -94,7 +94,7 @@ and  :ref:`(Ouldridge) <Ouldridge2>` for a detailed description of the oxDNA2 fo
    in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model.
    Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example),
    the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients
-   after *oxdna2/dh* (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat
+   after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat
    e.g. through :doc:`fix langevin <fix_langevin>` or :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`
    the temperature coefficients have to be matched to the one used in the fix.
 
@@ -102,11 +102,13 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn
 A simple python setup tool which creates single straight or helical DNA strands,
 DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/.
 
-Please cite :ref:`(Henrich) <Henrich>` and the relevant oxDNA articles in any publication that uses this implementation.
-The article contains more information on the model, the structure of the input file, the setup tool
-and the performance of the LAMMPS-implementation of oxDNA.
-The preprint version of the article can be found `here <PDF/USER-CGDNA.pdf>`_.
-
+Please cite :ref:`(Henrich) <Henrich2>` in any publication that uses
+this implementation.  The article contains general information
+on the model, its implementation and performance as well as the structure of
+the data and input file. The preprint version of the article can be found
+`here <PDF/USER-CGDNA.pdf>`_.
+Please cite also the relevant oxDNA2 publications
+:ref:`(Snodin) <Snodin2>` and :ref:`(Sulc) <Sulc2>`.
 
 ----------
 
@@ -122,43 +124,34 @@ USER-CGDNA package and the MOLECULE and ASPHERE package.  See the
 Related commands
 """"""""""""""""
 
-:doc:`bond\_style oxdna2/fene <bond_oxdna>`, :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`, :doc:`pair\_coeff <pair_coeff>`,
-:doc:`bond\_style oxdna/fene <bond_oxdna>`, :doc:`pair\_style oxdna/excv <pair_oxdna>`
+:doc:`bond\_style oxdna2/fene <bond_oxdna>`, :doc:`pair\_coeff <pair_coeff>`,
+:doc:`bond\_style oxdna/fene <bond_oxdna>`, :doc:`pair\_style oxdna/excv <pair_oxdna>`,
+:doc:`bond\_style oxrna2/fene <bond_oxdna>`, :doc:`pair\_style oxrna2/excv <pair_oxrna2>`,
+:doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`
 
 **Default:** none
 
 
 ----------
 
-
-.. _Henrich:
-
-
+.. _Henrich2:
 
 **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).
 
-.. _Sulc2:
-
-
-
-**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012).
-
-.. _Snodin:
-
-
+.. _Snodin2:
 
 **(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015).
 
+.. _Sulc2:
+
+**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012).
+
 .. _Ouldridge-DPhil2:
 
-
-
-**(Ouldrigde-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011).
+**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011).
 
 .. _Ouldridge2:
 
-
-
 **(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011).
 
 
diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst
new file mode 100644
index 0000000000..3cc6e7f4a6
--- /dev/null
+++ b/doc/src/pair_oxrna2.rst
@@ -0,0 +1,158 @@
+.. index:: pair_style oxrna2/excv
+
+pair_style oxrna2/excv command
+==============================
+
+pair_style oxrna2/stk command
+=============================
+
+pair_style oxrna2/hbond command
+===============================
+
+pair_style oxrna2/xstk command
+==============================
+
+pair_style oxrna2/coaxstk command
+=================================
+
+pair_style oxrna2/dh command
+============================
+
+Syntax
+""""""
+
+
+.. code-block:: LAMMPS
+
+   pair_style style1
+
+   pair_coeff * * style2 args
+
+* style1 = *hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh*
+
+* style2 = *oxrna2/excv* or *oxrna2/stk* or *oxrna2/hbond* or *oxrna2/xstk* or *oxrna2/coaxstk* or *oxrna2/dh*
+* args = list of arguments for these particular styles
+
+
+.. parsed-literal::
+
+     *oxrna2/stk* args = seq T xi kappa 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65
+       seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength)
+       T = temperature (oxDNA units, 0.1 = 300 K)
+       xi = 1.40206 (temperature-independent coefficient in stacking strength)
+       kappa = 2.77 (coefficient of linear temperature dependence in stacking strength)
+     *oxrna2/hbond* args = seq eps 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 
+       seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength)
+       eps = 0.870439 (between base pairs A-T, C-G and G-T) or 0 (all other pairs)
+     *oxrna2/dh* args = T rhos qeff
+       T = temperature (oxDNA units, 0.1 = 300 K)
+       rhos = salt concentration (mole per litre)
+       qeff = 1.02455 (effective charge in elementary charges)
+
+Examples
+""""""""
+
+
+.. code-block:: LAMMPS
+
+   pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh
+   pair_coeff * * oxrna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+   pair_coeff * * oxrna2/stk     seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65
+   pair_coeff * * oxrna2/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
+   pair_coeff 1 4 oxrna2/hbond   seqdep 0.870439 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
+   pair_coeff 2 3 oxrna2/hbond   seqdep 0.870439 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
+   pair_coeff 3 4 oxrna2/hbond   seqdep 0.870439 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
+   pair_coeff * * oxrna2/xstk    59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68
+   pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65
+   pair_coeff * * oxrna2/dh      0.1 0.5 1.02455
+
+Description
+"""""""""""
+
+The *oxrna2* pair styles compute the pairwise-additive parts of the oxDNA force field
+for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the
+excluded volume interaction *oxrna2/excv*\ , the stacking *oxrna2/stk*\ , cross-stacking *oxrna2/xstk*
+and coaxial stacking interaction *oxrna2/coaxstk*\ , electrostatic Debye-Hueckel interaction *oxrna2/dh*
+as well as the hydrogen-bonding interaction *oxrna2/hbond* between complementary pairs of nucleotides on
+opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths
+are supported :ref:`(Sulc2) <Sulc32>`. Quasi-unique base-pairing between nucleotides can be achieved by using 
+more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. 
+This prevents the hybridization of in principle complementary bases within Ntypes/4 bases 
+up and down along the backbone.
+
+The exact functional form of the pair styles is rather complex.
+The individual potentials consist of products of modulation factors,
+which themselves are constructed from a number of more basic potentials
+(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms.
+We refer to :ref:`(Sulc1) <Sulc31>` and the original oxDNA publications :ref:`(Ouldridge-DPhil) <Ouldridge-DPhil3>`
+and  :ref:`(Ouldridge) <Ouldridge3>` for a detailed description of the oxRNA2 force field.
+
+.. note::
+
+   These pair styles have to be used together with the related oxDNA2 bond style
+   *oxrna2/fene* for the connectivity of the phosphate backbone (see also documentation of
+   :doc:`bond\_style oxrna2/fene <bond_oxdna>`). Most of the coefficients
+   in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model.
+   Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 in the above example),
+   the first coefficient after *oxrna2/hbond* (seq=seqdep in the above example) and the three coefficients
+   after *oxrna2/dh* (T=0.1, rhos=0.5, qeff=1.02455 in the above example). When using a Langevin thermostat
+   e.g. through :doc:`fix langevin <fix_langevin>` or :doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`
+   the temperature coefficients have to be matched to the one used in the fix.
+
+Example input and data files for DNA duplexes can be found in examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/.
+A simple python setup tool which creates single straight or helical DNA strands,
+DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/.
+
+Please cite :ref:`(Henrich) <Henrich3>` in any publication that uses
+this implementation.  The article contains general information
+on the model, its implementation and performance as well as the structure of
+the data and input file. The preprint version of the article can be found
+`here <PDF/USER-CGDNA.pdf>`_.
+Please cite also the relevant oxRNA2 publications
+:ref:`(Sulc1) <Sulc31>` and :ref:`(Sulc2) <Sulc32>`.
+
+----------
+
+
+Restrictions
+""""""""""""
+
+
+These pair styles can only be used if LAMMPS was built with the
+USER-CGDNA package and the MOLECULE and ASPHERE package.  See the
+:doc:`Build package <Build_package>` doc page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`bond\_style oxrna2/fene <bond_oxdna>`, :doc:`pair\_coeff <pair_coeff>`,
+:doc:`bond\_style oxdna/fene <bond_oxdna>`, :doc:`pair\_style oxdna/excv <pair_oxdna>`,
+:doc:`bond\_style oxdna2/fene <bond_oxdna>`, :doc:`pair\_style oxdna2/excv <pair_oxdna2>`,
+:doc:`fix nve/dotc/langevin <fix_nve_dotc_langevin>`
+
+**Default:**
+
+none
+
+
+----------
+
+.. _Henrich3:
+
+**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018).
+
+.. _Sulc31:
+
+**(Sulc1)** P. Sulc, F. Romano, T. E. Ouldridge, et al., J. Chem. Phys. 140, 235102 (2014).
+
+.. _Sulc32:
+
+**(Sulc2)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012).
+
+.. _Ouldridge-DPhil3:
+
+**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011).
+
+.. _Ouldridge3:
+
+**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011).
diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst
index 44533b69a0..3bbbed421b 100644
--- a/doc/src/pair_spin_exchange.rst
+++ b/doc/src/pair_spin_exchange.rst
@@ -7,7 +7,7 @@ Syntax
 """"""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    pair_style spin/exchange cutoff
 
@@ -18,10 +18,10 @@ Examples
 """"""""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    pair_style spin/exchange 4.0
-   pair_coeff \* \* exchange 4.0 0.0446928 0.003496 1.4885
+   pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885
    pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965
 
 Description
@@ -30,35 +30,43 @@ Description
 Style *spin/exchange* computes the exchange interaction between
 pairs of magnetic spins:
 
-.. image:: Eqs/pair_spin_exchange_interaction.jpg
-   :align: center
+.. math::
 
-where si and sj are two neighboring magnetic spins of two particles,
-rij = ri - rj is the inter-atomic distance between the two particles,
-and J(rij) is a function defining the intensity and the sign of the exchange
+   H_{ex} = -\sum_{i,j}^N J_{ij} (r_{ij}) \,\vec{s}_i \cdot \vec{s}_j 
+
+where :math:`\vec{s}_i` and :math:`\vec{s}_j` are two neighboring magnetic spins of two particles,
+:math:`r_{ij} = \vert \vec{r}_i - \vec{r}_j \vert` is the inter-atomic distance between the two
+particles. The summation is over pairs of nearest neighbors. 
+:math:`J(r_{ij})` is a function defining the intensity and the sign of the exchange
 interaction for different neighboring shells. This function is defined as:
 
-.. image:: Eqs/pair_spin_exchange_function.jpg
-   :align: center
+.. math::
 
-where a, b and d are the three constant coefficients defined in the associated
-"pair\_coeff" command (see below for more explanations).
+    {J}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d}  \right)^2 \left( 1 - b \left( \frac{r_{ij}}{d}  \right)^2 \right) e^{-\left( \frac{r_{ij}}{d} \right)^2 }\Theta (R_c - r_{ij})
 
-The coefficients a, b, and d need to be fitted so that the function above matches with
-the value of the exchange interaction for the N neighbor shells taken into account.
+where :math:`a`, :math:`b` and :math:`d` are the three constant coefficients defined in the associated
+"pair\_coeff" command, and :math:`R_c` is the radius cutoff associated to
+the pair interaction (see below for more explanations).
+
+The coefficients :math:`a`, :math:`b`, and :math:`d` need to be fitted so that the function above matches with
+the value of the exchange interaction for the :math:`N` neighbor shells taken into account.
 Examples and more explanations about this function and its parameterization are reported
 in :ref:`(Tranchida) <Tranchida3>`.
 
-From this exchange interaction, each spin i will be submitted
-to a magnetic torque omega, and its associated atom can be submitted to a
-force F for spin-lattice calculations (see :doc:`fix\_nve\_spin <fix_nve_spin>`),
+From this exchange interaction, each spin :math:`i` will be submitted
+to a magnetic torque :math:`\vec{\omega}`, and its associated atom can be submitted to a
+force :math:`\vec{F}` for spin-lattice calculations (see :doc:`fix\_nve\_spin <fix_nve_spin>`),
 such as:
 
-.. image:: Eqs/pair_spin_exchange_forces.jpg
-   :align: center
+.. math::
 
-with h the Planck constant (in metal units), and eij = (ri - rj)/\|ri-rj\| the unit
-vector between sites i and j.
+   \vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J} 
+   \left(r_{ij} \right)\,\vec{s}_{j} 
+   ~~{\rm and}~~ 
+   \vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{ \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij}  
+
+with :math:`\hbar` the Planck constant (in metal units), and :math:`\vec{e}_{ij} = \frac{\vec{r}_i - \vec{r}_j}{\vert \vec{r}_i-\vec{r}_j \vert}` the unit
+vector between sites :math:`i` and :math:`j`.
 
 More details about the derivation of these torques/forces are reported in
 :ref:`(Tranchida) <Tranchida3>`.
@@ -69,14 +77,14 @@ the examples above, or in the data file or restart files read by the
 :doc:`read\_data <read_data>` or :doc:`read\_restart <read_restart>` commands, and
 set in the following order:
 
-* rc (distance units)
-* a  (energy units)
-* b  (adim parameter)
-* d  (distance units)
+* :math:`R_c` (distance units)
+* :math:`a`  (energy units)
+* :math:`b`  (adim parameter)
+* :math:`d`  (distance units)
 
-Note that rc is the radius cutoff of the considered exchange interaction,
-and a, b and d are the three coefficients performing the parameterization
-of the function J(rij) defined above.
+Note that :math:`R_c` is the radius cutoff of the considered exchange interaction,
+and :math:`a`, :math:`b` and :math:`d` are the three coefficients performing the parameterization
+of the function :math:`J(r_{ij})` defined above.
 
 None of those coefficients is optional. If not specified, the
 *spin/exchange* pair style cannot be used.
@@ -99,7 +107,9 @@ Related commands
 :doc:`atom\_style spin <atom_style>`, :doc:`pair\_coeff <pair_coeff>`,
 :doc:`pair\_eam <pair_eam>`,
 
-**Default:** none
+**Default:**
+
+none
 
 
 ----------
@@ -111,8 +121,3 @@ Related commands
 
 **(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson,
 Journal of Computational Physics, 372, 406-425, (2018).
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/src/pair_spin_neel.rst b/doc/src/pair_spin_neel.rst
index caaf4f2326..ecdb8f30f6 100644
--- a/doc/src/pair_spin_neel.rst
+++ b/doc/src/pair_spin_neel.rst
@@ -1,13 +1,13 @@
-.. index:: pair\_style spin/neel
+.. index:: pair_style spin/neel
 
-pair\_style spin/neel command
-=============================
+pair_style spin/neel command
+============================
 
 Syntax
 """"""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    pair_style spin/neel cutoff
 
@@ -18,10 +18,10 @@ Examples
 """"""""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    pair_style spin/neel 4.0
-   pair_coeff \* \* neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
+   pair_coeff * * neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
    pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0
 
 Description
@@ -30,28 +30,38 @@ Description
 Style *spin/neel* computes the Neel pair anisotropy model
 between pairs of magnetic spins:
 
-.. image:: Eqs/pair_spin_neel_interaction.jpg
-   :align: center
+.. math::
 
-where si and sj are two neighboring magnetic spins of two particles,
-rij = ri - rj is the inter-atomic distance between the two particles,
-eij = (ri - rj)/\|ri-rj\| is their normalized separation vector and g1,
-q1 and q2 are three functions defining the intensity of the dipolar
+   \mathcal{H}_{N\acute{e}el}=-\sum_{{ i,j=1,i\neq j}}^N g_1(r_{ij})\left(({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i})({\mathbf{e}}_{ij}
+   \cdot {\mathbf{s}}_{j})-\frac{{\mathbf{s}}_{i}\cdot{\mathbf{s}}_{j}}{3} \right)
+   +q_1(r_{ij})\left( ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i})^2 -\frac{{\mathbf{s}}_{i}\cdot{\mathbf{s}}_{j}}{3}\right)
+   \left( ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i})^2 -\frac{{\mathbf{s}}_{i}\cdot{\mathbf{s}}_{j}}{3} \right)
+   + q_2(r_{ij}) \Big( ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i}) ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{j})^3 + ({\mathbf{e}}_{ij}\cdot
+   {\mathbf{s}}_{j}) ({\mathbf{e}}_{ij}\cdot {\mathbf{s}}_{i})^3\Big)
+
+where :math:`\mathbf{s}_i` and :math:`\mathbf{s}_j` are two neighboring magnetic spins of two particles,
+:math:`r_{ij} = \vert \mathbf{r}_i - \mathbf{r}_j \vert` is the inter-atomic distance between the two particles,
+:math:`\mathbf{e}_{ij} = \frac{\mathbf{r}_i - \mathbf{r}_j}{\vert \mathbf{r}_i - \mathbf{r}_j\vert}` is their normalized separation vector and :math:`g_1`,
+:math:`q_1` and :math:`q_2` are three functions defining the intensity of the dipolar
 and quadrupolar contributions, with:
 
-.. image:: Eqs/pair_spin_neel_functions.jpg
-   :align: center
+.. math::
 
-With the functions g(rij) and q(rij) defined and fitted according to
+   g_1(r_{ij}) &= g(r_{ij}) + \frac{12}{35} q(r_{ij}) \\
+   q_1(r_{ij}) &= \frac{9}{5} q(r_{ij}) \\
+   q_2(r_{ij}) &= - \frac{2}{5} q(r_{ij})
+
+With the functions :math:`g(r_{ij})` and :math:`q(r_{ij})` defined and fitted according to
 the same Bethe-Slater function used to fit the exchange interaction:
 
-.. image:: Eqs/pair_spin_exchange_function.jpg
-   :align: center
+.. math::
 
-where a, b and d are the three constant coefficients defined in the
+   {J}\left( r_{ij} \right) = 4 a \left( \frac{r_{ij}}{d}  \right)^2 \left( 1 - b \left( \frac{r_{ij}}{d}  \right)^2 \right) e^{-\left( \frac{r_{ij}}{d} \right)^2 }\Theta (R_c - r_{ij})
+
+where :math:`a`, :math:`b` and :math:`d` are the three constant coefficients defined in the
 associated "pair\_coeff" command.
 
-The coefficients a, b, and d need to be fitted so that the function
+The coefficients :math:`a`, :math:`b`, and :math:`d` need to be fitted so that the function
 above matches with the values of the magneto-elastic constant of the
 materials at stake.
 
@@ -59,8 +69,8 @@ Examples and more explanations about this function and its
 parameterization are reported in :ref:`(Tranchida) <Tranchida6>`. More
 examples of parameterization will be provided in future work.
 
-From this DM interaction, each spin i will be submitted to a magnetic
-torque omega and its associated atom to a force F (for spin-lattice
+From this DM interaction, each spin :math:`i` will be submitted to a magnetic
+torque :math:`\mathbf{\omega}` and its associated atom to a force :math:`\mathbf{F}` (for spin-lattice
 calculations only).
 
 More details about the derivation of these torques/forces are reported
@@ -84,7 +94,9 @@ Related commands
 :doc:`atom\_style spin <atom_style>`, :doc:`pair\_coeff <pair_coeff>`,
 :doc:`pair\_eam <pair_eam>`,
 
-**Default:** none
+**Default:**
+
+none
 
 
 ----------
@@ -96,8 +108,3 @@ Related commands
 
 **(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson,
 Journal of Computational Physics, 372, 406-425, (2018).
-
-
-.. _lws: http://lammps.sandia.gov
-.. _ld: Manual.html
-.. _lc: Commands_all.html
diff --git a/doc/txt/Build_extras.txt b/doc/txt/Build_extras.txt
index 114aeda7af..4cf40bbee4 100644
--- a/doc/txt/Build_extras.txt
+++ b/doc/txt/Build_extras.txt
@@ -186,13 +186,34 @@ minutes to hours) to build.  Of course you only need to do that once.)
 
 [CMake build]:
 
--D DOWNLOAD_KIM=value           # download OpenKIM API v2 for build, value = no (default) or yes :pre
+-D DOWNLOAD_KIM=value           # download OpenKIM API v2 for build, value = no (default) or yes
+-D LMP_DEBUG_CURL=value         # set libcurl verbose mode on/off, value = off (default) or on
+-D LMP_NO_SSL_CHECK=value       # tell libcurl to not verify the peer, value = no (default) or yes
+:pre
 
 If DOWNLOAD_KIM is set, the KIM library will be downloaded and built
 inside the CMake build directory.  If the KIM library is already on
 your system (in a location CMake cannot find it), set the PKG_CONFIG_PATH
 environment variable so that libkim-api can be found.
 
+For using OpenKIM web queries in LAMMPS.
+
+If LMP_DEBUG_CURL is set, the libcurl verbose mode will be on, and any
+libcurl calls within the KIM web query display a lot of information about
+libcurl operations. You hardly ever want this set in production use, you will
+almost always want this when you debug/report problems.
+
+The libcurl performs peer SSL certificate verification by default. This
+verification is done using a CA certificate store that the SSL library can
+use to make sure the peer's server certificate is valid. If SSL reports an
+error ("certificate verify failed") during the handshake and thus refuses
+further communication with that server, you can set LMP_NO_SSL_CHECK.
+If LMP_NO_SSL_CHECK is set, libcurl does not verify the peer and connection
+succeeds regardless of the names in the certificate. This option is insecure.
+As an alternative, you can specify your own CA cert path by setting the
+environment variable CURL_CA_BUNDLE to the path of your choice. A call to the
+KIM web query would get this value from the environmental variable.
+
 [Traditional make]:
 
 You can download and build the KIM library manually if you prefer;
diff --git a/doc/txt/Commands.txt b/doc/txt/Commands.txt
deleted file mode 100644
index bcbbe524a8..0000000000
--- a/doc/txt/Commands.txt
+++ /dev/null
@@ -1,60 +0,0 @@
-"Previous Section"_Run_head.html - "LAMMPS WWW Site"_lws -
-"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next
-Section"_Packages.html :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html#comm)
-
-:line
-
-Commands :h2
-
-These pages describe how a LAMMPS input script is formatted and the
-commands in it are used to define a LAMMPS simulation.
-
-<!-- RST
-
-.. toctree::
-   :maxdepth: 1
-
-   Commands_input
-   Commands_parse
-   Commands_structure
-   Commands_category
-
-.. toctree::
-   :maxdepth: 1
-
-   Commands_all
-   Commands_fix
-   Commands_compute
-   Commands_pair
-   Commands_bond
-   Commands_kspace
-
-.. toctree::
-   :maxdepth: 1
-
-   Commands_removed
-
-END_RST -->
-
-<!-- HTML_ONLY -->
-
-"LAMMPS input scripts"_Commands_input.html
-"Parsing rules for input scripts"_Commands_parse.html
-"Input script structure"_Commands_structure.html
-"Commands by category"_Commands_category.html :all(b)
-
-"General commands"_Commands_all.html
-"Fix commands"_Commands_fix.html
-"Compute commands"_Commands_compute.html
-"Pair commands"_Commands_pair.html
-"Bond, angle, dihedral, improper commands"_Commands_bond.html
-"KSpace solvers"_Commands_kspace.html  :all(b)
-
-"Removed commands and packages"_Commands_removed.html  :all(b)
-
-<!-- END_HTML_ONLY -->
-
diff --git a/doc/txt/Commands_all.txt b/doc/txt/Commands_all.txt
deleted file mode 100644
index ecd21e42e7..0000000000
--- a/doc/txt/Commands_all.txt
+++ /dev/null
@@ -1,139 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-"General commands"_Commands_all.html,
-"Fix styles"_Commands_fix.html,
-"Compute styles"_Commands_compute.html,
-"Pair styles"_Commands_pair.html,
-"Bond styles"_Commands_bond.html,
-"Angle styles"_Commands_bond.html#angle,
-"Dihedral styles"_Commands_bond.html#dihedral,
-"Improper styles"_Commands_bond.html#improper,
-"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c)
-
-General commands :h3
-
-An alphabetic list of all general LAMMPS commands.
-
-"angle_coeff"_angle_coeff.html,
-"angle_style"_angle_style.html,
-"atom_modify"_atom_modify.html,
-"atom_style"_atom_style.html,
-"balance"_balance.html,
-"bond_coeff"_bond_coeff.html,
-"bond_style"_bond_style.html,
-"bond_write"_bond_write.html,
-"boundary"_boundary.html,
-"box"_box.html,
-"change_box"_change_box.html,
-"clear"_clear.html,
-"comm_modify"_comm_modify.html,
-"comm_style"_comm_style.html,
-"compute"_compute.html,
-"compute_modify"_compute_modify.html,
-"create_atoms"_create_atoms.html,
-"create_bonds"_create_bonds.html,
-"create_box"_create_box.html,
-"delete_atoms"_delete_atoms.html,
-"delete_bonds"_delete_bonds.html,
-"dielectric"_dielectric.html,
-"dihedral_coeff"_dihedral_coeff.html,
-"dihedral_style"_dihedral_style.html,
-"dimension"_dimension.html,
-"displace_atoms"_displace_atoms.html,
-"dump"_dump.html,
-"dump adios"_dump_adios.html,
-"dump image"_dump_image.html,
-"dump movie"_dump_image.html,
-"dump netcdf"_dump_netcdf.html,
-"dump netcdf/mpiio"_dump_netcdf.html,
-"dump vtk"_dump_vtk.html,
-"dump_modify"_dump_modify.html,
-"dynamical_matrix"_dynamical_matrix.html,
-"echo"_echo.html,
-"fix"_fix.html,
-"fix_modify"_fix_modify.html,
-"group"_group.html,
-"group2ndx"_group2ndx.html,
-"hyper"_hyper.html,
-"if"_if.html,
-"info"_info.html,
-"improper_coeff"_improper_coeff.html,
-"improper_style"_improper_style.html,
-"include"_include.html,
-"jump"_jump.html,
-"kim_init"_kim_commands.html,
-"kim_interactions"_kim_commands.html,
-"kim_query"_kim_commands.html,
-"kspace_modify"_kspace_modify.html,
-"kspace_style"_kspace_style.html,
-"label"_label.html,
-"lattice"_lattice.html,
-"log"_log.html,
-"mass"_mass.html,
-"message"_message.html,
-"minimize"_minimize.html,
-"min_modify"_min_modify.html,
-"min_style"_min_style.html,
-"min_style spin"_min_spin.html,
-"molecule"_molecule.html,
-"ndx2group"_group2ndx.html,
-"neb"_neb.html,
-"neb/spin"_neb_spin.html,
-"neigh_modify"_neigh_modify.html,
-"neighbor"_neighbor.html,
-"newton"_newton.html,
-"next"_next.html,
-"package"_package.html,
-"pair_coeff"_pair_coeff.html,
-"pair_modify"_pair_modify.html,
-"pair_style"_pair_style.html,
-"pair_write"_pair_write.html,
-"partition"_partition.html,
-"prd"_prd.html,
-"print"_print.html,
-"processors"_processors.html,
-"python"_python.html,
-"quit"_quit.html,
-"read_data"_read_data.html,
-"read_dump"_read_dump.html,
-"read_restart"_read_restart.html,
-"region"_region.html,
-"replicate"_replicate.html,
-"rerun"_rerun.html,
-"reset_ids"_reset_ids.html,
-"reset_timestep"_reset_timestep.html,
-"restart"_restart.html,
-"run"_run.html,
-"run_style"_run_style.html,
-"server"_server.html,
-"set"_set.html,
-"shell"_shell.html,
-"special_bonds"_special_bonds.html,
-"suffix"_suffix.html,
-"tad"_tad.html,
-"temper"_temper.html,
-"temper/grem"_temper_grem.html,
-"temper/npt"_temper_npt.html,
-"thermo"_thermo.html,
-"thermo_modify"_thermo_modify.html,
-"thermo_style"_thermo_style.html,
-"third_order"_third_order.html,
-"timer"_timer.html,
-"timestep"_timestep.html,
-"uncompute"_uncompute.html,
-"undump"_undump.html,
-"unfix"_unfix.html,
-"units"_units.html,
-"variable"_variable.html,
-"velocity"_velocity.html,
-"write_coeff"_write_coeff.html,
-"write_data"_write_data.html,
-"write_dump"_write_dump.html,
-"write_restart"_write_restart.html :tb(c=6,ea=c)
diff --git a/doc/txt/Commands_bond.txt b/doc/txt/Commands_bond.txt
deleted file mode 100644
index aecbf4cca0..0000000000
--- a/doc/txt/Commands_bond.txt
+++ /dev/null
@@ -1,148 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-"General commands"_Commands_all.html,
-"Fix styles"_Commands_fix.html,
-"Compute styles"_Commands_compute.html,
-"Pair styles"_Commands_pair.html,
-"Bond styles"_Commands_bond.html#bond,
-"Angle styles"_Commands_bond.html#angle,
-"Dihedral styles"_Commands_bond.html#dihedral,
-"Improper styles"_Commands_bond.html#improper,
-"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c)
-
-Bond, angle, dihedral, and improper commands :h3
-
-:line
-
-Bond_style potentials :h3,link(bond)
-
-All LAMMPS "bond_style"_bond_style.html commands.  Some styles have
-accelerated versions.  This is indicated by additional letters in
-parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
-OPT.
-
-"none"_bond_none.html,
-"zero"_bond_zero.html,
-"hybrid"_bond_hybrid.html,
-,
-,
-,
-,
-,
-"class2 (ko)"_bond_class2.html,
-"fene (iko)"_bond_fene.html,
-"fene/expand (o)"_bond_fene_expand.html,
-"gromos (o)"_bond_gromos.html,
-"harmonic (iko)"_bond_harmonic.html,
-"harmonic/shift (o)"_bond_harmonic_shift.html,
-"harmonic/shift/cut (o)"_bond_harmonic_shift_cut.html,
-"mm3"_bond_mm3.html,
-"morse (o)"_bond_morse.html,
-"nonlinear (o)"_bond_nonlinear.html,
-"oxdna/fene"_bond_oxdna.html,
-"oxdna2/fene"_bond_oxdna.html,
-"quartic (o)"_bond_quartic.html,
-"table (o)"_bond_table.html :tb(c=4,ea=c)
-
-:line
-
-Angle_style potentials :h3,link(angle)
-
-All LAMMPS "angle_style"_angle_style.html commands.  Some styles have
-accelerated versions.  This is indicated by additional letters in
-parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
-OPT.
-
-"none"_angle_none.html,
-"zero"_angle_zero.html,
-"hybrid"_angle_hybrid.html,
-,
-,
-,
-,
-,
-"charmm (iko)"_angle_charmm.html,
-"class2 (ko)"_angle_class2.html,
-"class2/p6"_angle_class2.html,
-"cosine (ko)"_angle_cosine.html,
-"cosine/buck6d"_angle_cosine_buck6d.html,
-"cosine/delta (o)"_angle_cosine_delta.html,
-"cosine/periodic (o)"_angle_cosine_periodic.html,
-"cosine/shift (o)"_angle_cosine_shift.html,
-"cosine/shift/exp (o)"_angle_cosine_shift_exp.html,
-"cosine/squared (o)"_angle_cosine_squared.html,
-"cross"_angle_cross.html,
-"dipole (o)"_angle_dipole.html,
-"fourier (o)"_angle_fourier.html,
-"fourier/simple (o)"_angle_fourier_simple.html,
-"harmonic (iko)"_angle_harmonic.html,
-"mm3"_angle_mm3.html,
-"quartic (o)"_angle_quartic.html,
-"sdk (o)"_angle_sdk.html,
-"table (o)"_angle_table.html :tb(c=4,ea=c)
-
-:line
-
-Dihedral_style potentials :h3,link(dihedral)
-
-All LAMMPS "dihedral_style"_dihedral_style.html commands.  Some styles
-have accelerated versions.  This is indicated by additional letters in
-parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
-OPT.
-
-"none"_dihedral_none.html,
-"zero"_dihedral_zero.html,
-"hybrid"_dihedral_hybrid.html,
-,
-,
-,
-,
-,
-"charmm (iko)"_dihedral_charmm.html,
-"charmmfsw"_dihedral_charmm.html,
-"class2 (ko)"_dihedral_class2.html,
-"cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html,
-"fourier (io)"_dihedral_fourier.html,
-"harmonic (iko)"_dihedral_harmonic.html,
-"helix (o)"_dihedral_helix.html,
-"multi/harmonic (o)"_dihedral_multi_harmonic.html,
-"nharmonic (o)"_dihedral_nharmonic.html,
-"opls (iko)"_dihedral_opls.html,
-"quadratic (o)"_dihedral_quadratic.html,
-"spherical"_dihedral_spherical.html,
-"table (o)"_dihedral_table.html,
-"table/cut"_dihedral_table_cut.html :tb(c=4,ea=c)
-
-:line
-
-Improper_style potentials :h3,link(improper)
-
-All LAMMPS "improper_style"_improper_style.html commands.  Some styles
-have accelerated versions.  This is indicated by additional letters in
-parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
-OPT.
-
-"none"_improper_none.html,
-"zero"_improper_zero.html,
-"hybrid"_improper_hybrid.html,
-,
-,
-,
-,
-,
-"class2 (ko)"_improper_class2.html,
-"cossq (o)"_improper_cossq.html,
-"cvff (io)"_improper_cvff.html,
-"distance"_improper_distance.html,
-"distharm"_improper_distharm.html,
-"fourier (o)"_improper_fourier.html,
-"harmonic (iko)"_improper_harmonic.html,
-"inversion/harmonic"_improper_inversion_harmonic.html,
-"ring (o)"_improper_ring.html,
-"sqdistharm"_improper_sqdistharm.html,
-"umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c)
diff --git a/doc/txt/Commands_category.txt b/doc/txt/Commands_category.txt
deleted file mode 100644
index 14a328b227..0000000000
--- a/doc/txt/Commands_category.txt
+++ /dev/null
@@ -1,141 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-Commands by category :h3
-
-This page lists most of the LAMMPS commands, grouped by category.  The
-"General commands"_Commands_all.html doc page lists all general commands
-alphabetically.  Style options for entries like fix, compute, pair etc.
-have their own pages where they are listed alphabetically.
-
-Initialization:
-
-"newton"_newton.html,
-"package"_package.html,
-"processors"_processors.html,
-"suffix"_suffix.html,
-"units"_units.html :ul
-
-Setup simulation box:
-
-"boundary"_boundary.html,
-"box"_box.html,
-"change_box"_change_box.html,
-"create_box"_create_box.html,
-"dimension"_dimension.html,
-"lattice"_lattice.html,
-"region"_region.html :ul
-
-Setup atoms:
-
-"atom_modify"_atom_modify.html,
-"atom_style"_atom_style.html,
-"balance"_balance.html,
-"create_atoms"_create_atoms.html,
-"create_bonds"_create_bonds.html,
-"delete_atoms"_delete_atoms.html,
-"delete_bonds"_delete_bonds.html,
-"displace_atoms"_displace_atoms.html,
-"group"_group.html,
-"mass"_mass.html,
-"molecule"_molecule.html,
-"read_data"_read_data.html,
-"read_dump"_read_dump.html,
-"read_restart"_read_restart.html,
-"replicate"_replicate.html,
-"set"_set.html,
-"velocity"_velocity.html :ul
-
-Force fields:
-
-"angle_coeff"_angle_coeff.html,
-"angle_style"_angle_style.html,
-"bond_coeff"_bond_coeff.html,
-"bond_style"_bond_style.html,
-"bond_write"_bond_write.html,
-"dielectric"_dielectric.html,
-"dihedral_coeff"_dihedral_coeff.html,
-"dihedral_style"_dihedral_style.html,
-"improper_coeff"_improper_coeff.html,
-"improper_style"_improper_style.html,
-"kspace_modify"_kspace_modify.html,
-"kspace_style"_kspace_style.html,
-"pair_coeff"_pair_coeff.html,
-"pair_modify"_pair_modify.html,
-"pair_style"_pair_style.html,
-"pair_write"_pair_write.html,
-"special_bonds"_special_bonds.html :ul
-
-Settings:
-
-"comm_modify"_comm_modify.html,
-"comm_style"_comm_style.html,
-"info"_info.html,
-"min_modify"_min_modify.html,
-"min_style"_min_style.html,
-"neigh_modify"_neigh_modify.html,
-"neighbor"_neighbor.html,
-"partition"_partition.html,
-"reset_timestep"_reset_timestep.html,
-"run_style"_run_style.html,
-"timer"_timer.html,
-"timestep"_timestep.html :ul
-
-Operations within timestepping (fixes) and diagnostics (computes):
-
-"compute"_compute.html,
-"compute_modify"_compute_modify.html,
-"fix"_fix.html,
-"fix_modify"_fix_modify.html,
-"uncompute"_uncompute.html,
-"unfix"_unfix.html :ul
-
-Output:
-
-"dump image"_dump_image.html,
-"dump movie"_dump_image.html,
-"dump"_dump.html,
-"dump_modify"_dump_modify.html,
-"restart"_restart.html,
-"thermo"_thermo.html,
-"thermo_modify"_thermo_modify.html,
-"thermo_style"_thermo_style.html,
-"undump"_undump.html,
-"write_coeff"_write_coeff.html,
-"write_data"_write_data.html,
-"write_dump"_write_dump.html,
-"write_restart"_write_restart.html :ul
-
-Actions:
-
-"minimize"_minimize.html,
-"neb"_neb.html,
-"neb_spin"_neb_spin.html,
-"prd"_prd.html,
-"rerun"_rerun.html,
-"run"_run.html,
-"tad"_tad.html,
-"temper"_temper.html :ul
-
-Input script control:
-
-"clear"_clear.html,
-"echo"_echo.html,
-"if"_if.html,
-"include"_include.html,
-"jump"_jump.html,
-"label"_label.html,
-"log"_log.html,
-"next"_next.html,
-"print"_print.html,
-"python"_python.html,
-"quit"_quit.html,
-"shell"_shell.html,
-"variable"_variable.html :ul
-
diff --git a/doc/txt/Commands_compute.txt b/doc/txt/Commands_compute.txt
deleted file mode 100644
index caf627188b..0000000000
--- a/doc/txt/Commands_compute.txt
+++ /dev/null
@@ -1,166 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-"General commands"_Commands_all.html,
-"Fix styles"_Commands_fix.html,
-"Compute styles"_Commands_compute.html,
-"Pair styles"_Commands_pair.html,
-"Bond styles"_Commands_bond.html,
-"Angle styles"_Commands_bond.html#angle,
-"Dihedral styles"_Commands_bond.html#dihedral,
-"Improper styles"_Commands_bond.html#improper,
-"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c)
-
-Compute commands :h3
-
-An alphabetic list of all LAMMPS "compute"_compute.html commands.
-Some styles have accelerated versions.  This is indicated by
-additional letters in parenthesis: g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.
-
-"ackland/atom"_compute_ackland_atom.html,
-"adf"_compute_adf.html,
-"aggregate/atom"_compute_cluster_atom.html,
-"angle"_compute_angle.html,
-"angle/local"_compute_angle_local.html,
-"angmom/chunk"_compute_angmom_chunk.html,
-"basal/atom"_compute_basal_atom.html,
-"body/local"_compute_body_local.html,
-"bond"_compute_bond.html,
-"bond/local"_compute_bond_local.html,
-"centro/atom"_compute_centro_atom.html,
-"centroid/stress/atom"_compute_stress_atom.html,
-"chunk/atom"_compute_chunk_atom.html,
-"chunk/spread/atom"_compute_chunk_spread_atom.html,
-"cluster/atom"_compute_cluster_atom.html,
-"cna/atom"_compute_cna_atom.html,
-"cnp/atom"_compute_cnp_atom.html,
-"com"_compute_com.html,
-"com/chunk"_compute_com_chunk.html,
-"contact/atom"_compute_contact_atom.html,
-"coord/atom"_compute_coord_atom.html,
-"damage/atom"_compute_damage_atom.html,
-"dihedral"_compute_dihedral.html,
-"dihedral/local"_compute_dihedral_local.html,
-"dilatation/atom"_compute_dilatation_atom.html,
-"dipole/chunk"_compute_dipole_chunk.html,
-"displace/atom"_compute_displace_atom.html,
-"dpd"_compute_dpd.html,
-"dpd/atom"_compute_dpd_atom.html,
-"edpd/temp/atom"_compute_edpd_temp_atom.html,
-"entropy/atom"_compute_entropy_atom.html,
-"erotate/asphere"_compute_erotate_asphere.html,
-"erotate/rigid"_compute_erotate_rigid.html,
-"erotate/sphere"_compute_erotate_sphere.html,
-"erotate/sphere/atom"_compute_erotate_sphere_atom.html,
-"event/displace"_compute_event_displace.html,
-"fep"_compute_fep.html,
-"force/tally"_compute_tally.html,
-"fragment/atom"_compute_cluster_atom.html,
-"global/atom"_compute_global_atom.html,
-"group/group"_compute_group_group.html,
-"gyration"_compute_gyration.html,
-"gyration/chunk"_compute_gyration_chunk.html,
-"gyration/shape"_compute_gyration_shape.html,
-"gyration/shape/chunk"_compute_gyration_shape_chunk.html,
-"heat/flux"_compute_heat_flux.html,
-"heat/flux/tally"_compute_tally.html,
-"hexorder/atom"_compute_hexorder_atom.html,
-"hma"_compute_hma.html,
-"improper"_compute_improper.html,
-"improper/local"_compute_improper_local.html,
-"inertia/chunk"_compute_inertia_chunk.html,
-"ke"_compute_ke.html,
-"ke/atom"_compute_ke_atom.html,
-"ke/atom/eff"_compute_ke_atom_eff.html,
-"ke/eff"_compute_ke_eff.html,
-"ke/rigid"_compute_ke_rigid.html,
-"meso/e/atom"_compute_meso_e_atom.html,
-"meso/rho/atom"_compute_meso_rho_atom.html,
-"meso/t/atom"_compute_meso_t_atom.html,
-"momentum"_compute_momentum.html,
-"msd"_compute_msd.html,
-"msd/chunk"_compute_msd_chunk.html,
-"msd/nongauss"_compute_msd_nongauss.html,
-"omega/chunk"_compute_omega_chunk.html,
-"orientorder/atom"_compute_orientorder_atom.html,
-"pair"_compute_pair.html,
-"pair/local"_compute_pair_local.html,
-"pe"_compute_pe.html,
-"pe/atom"_compute_pe_atom.html,
-"pe/mol/tally"_compute_tally.html,
-"pe/tally"_compute_tally.html,
-"plasticity/atom"_compute_plasticity_atom.html,
-"pressure"_compute_pressure.html,
-"pressure/cylinder"_compute_pressure_cylinder.html,
-"pressure/uef"_compute_pressure_uef.html,
-"property/atom"_compute_property_atom.html,
-"property/chunk"_compute_property_chunk.html,
-"property/local"_compute_property_local.html,
-"ptm/atom"_compute_ptm_atom.html,
-"rdf"_compute_rdf.html,
-"reduce"_compute_reduce.html,
-"reduce/chunk"_compute_reduce_chunk.html,
-"reduce/region"_compute_reduce.html,
-"rigid/local"_compute_rigid_local.html,
-"saed"_compute_saed.html,
-"slice"_compute_slice.html,
-"smd/contact/radius"_compute_smd_contact_radius.html,
-"smd/damage"_compute_smd_damage.html,
-"smd/hourglass/error"_compute_smd_hourglass_error.html,
-"smd/internal/energy"_compute_smd_internal_energy.html,
-"smd/plastic/strain"_compute_smd_plastic_strain.html,
-"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html,
-"smd/rho"_compute_smd_rho.html,
-"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html,
-"smd/tlsph/dt"_compute_smd_tlsph_dt.html,
-"smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html,
-"smd/tlsph/shape"_compute_smd_tlsph_shape.html,
-"smd/tlsph/strain"_compute_smd_tlsph_strain.html,
-"smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html,
-"smd/tlsph/stress"_compute_smd_tlsph_stress.html,
-"smd/triangle/vertices"_compute_smd_triangle_vertices.html,
-"smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html,
-"smd/ulsph/strain"_compute_smd_ulsph_strain.html,
-"smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html,
-"smd/ulsph/stress"_compute_smd_ulsph_stress.html,
-"smd/vol"_compute_smd_vol.html,
-"sna/atom"_compute_sna_atom.html,
-"snad/atom"_compute_sna_atom.html,
-"snav/atom"_compute_sna_atom.html,
-"spin"_compute_spin.html,
-"stress/atom"_compute_stress_atom.html,
-"stress/mop"_compute_stress_mop.html,
-"stress/mop/profile"_compute_stress_mop.html,
-"stress/tally"_compute_tally.html,
-"tdpd/cc/atom"_compute_tdpd_cc_atom.html,
-"temp (k)"_compute_temp.html,
-"temp/asphere"_compute_temp_asphere.html,
-"temp/body"_compute_temp_body.html,
-"temp/chunk"_compute_temp_chunk.html,
-"temp/com"_compute_temp_com.html,
-"temp/cs"_compute_temp_cs.html,
-"temp/deform"_compute_temp_deform.html,
-"temp/deform/eff"_compute_temp_deform_eff.html,
-"temp/drude"_compute_temp_drude.html,
-"temp/eff"_compute_temp_eff.html,
-"temp/partial"_compute_temp_partial.html,
-"temp/profile"_compute_temp_profile.html,
-"temp/ramp"_compute_temp_ramp.html,
-"temp/region"_compute_temp_region.html,
-"temp/region/eff"_compute_temp_region_eff.html,
-"temp/rotate"_compute_temp_rotate.html,
-"temp/sphere"_compute_temp_sphere.html,
-"temp/uef"_compute_temp_uef.html,
-"ti"_compute_ti.html,
-"torque/chunk"_compute_torque_chunk.html,
-"vacf"_compute_vacf.html,
-"vcm/chunk"_compute_vcm_chunk.html,
-"voronoi/atom"_compute_voronoi_atom.html,
-"xrd"_compute_xrd.html :tb(c=6,ea=c)
diff --git a/doc/txt/Commands_fix.txt b/doc/txt/Commands_fix.txt
deleted file mode 100644
index cfd2bcf2ef..0000000000
--- a/doc/txt/Commands_fix.txt
+++ /dev/null
@@ -1,240 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-"General commands"_Commands_all.html,
-"Fix styles"_Commands_fix.html,
-"Compute styles"_Commands_compute.html,
-"Pair styles"_Commands_pair.html,
-"Bond styles"_Commands_bond.html,
-"Angle styles"_Commands_bond.html#angle,
-"Dihedral styles"_Commands_bond.html#dihedral,
-"Improper styles"_Commands_bond.html#improper,
-"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c)
-
-Fix commands :h3
-
-An alphabetic list of all LAMMPS "fix"_fix.html commands.  Some styles
-have accelerated versions.  This is indicated by additional letters in
-parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
-OPT.
-
-"adapt"_fix_adapt.html,
-"adapt/fep"_fix_adapt_fep.html,
-"addforce"_fix_addforce.html,
-"addtorque"_fix_addtorque.html,
-"append/atoms"_fix_append_atoms.html,
-"atc"_fix_atc.html,
-"atom/swap"_fix_atom_swap.html,
-"ave/atom"_fix_ave_atom.html,
-"ave/chunk"_fix_ave_chunk.html,
-"ave/correlate"_fix_ave_correlate.html,
-"ave/correlate/long"_fix_ave_correlate_long.html,
-"ave/histo"_fix_ave_histo.html,
-"ave/histo/weight"_fix_ave_histo.html,
-"ave/time"_fix_ave_time.html,
-"aveforce"_fix_aveforce.html,
-"balance"_fix_balance.html,
-"bocs"_fix_bocs.html,
-"bond/break"_fix_bond_break.html,
-"bond/create"_fix_bond_create.html,
-"bond/react"_fix_bond_react.html,
-"bond/swap"_fix_bond_swap.html,
-"box/relax"_fix_box_relax.html,
-"client/md"_fix_client_md.html,
-"cmap"_fix_cmap.html,
-"colvars"_fix_colvars.html,
-"controller"_fix_controller.html,
-"deform (k)"_fix_deform.html,
-"deposit"_fix_deposit.html,
-"dpd/energy (k)"_fix_dpd_energy.html,
-"drag"_fix_drag.html,
-"drude"_fix_drude.html,
-"drude/transform/direct"_fix_drude_transform.html,
-"drude/transform/inverse"_fix_drude_transform.html,
-"dt/reset"_fix_dt_reset.html,
-"edpd/source"_fix_dpd_source.html,
-"efield"_fix_efield.html,
-"ehex"_fix_ehex.html,
-"electron/stopping"_fix_electron_stopping.html,
-"enforce2d (k)"_fix_enforce2d.html,
-"eos/cv"_fix_eos_cv.html,
-"eos/table"_fix_eos_table.html,
-"eos/table/rx (k)"_fix_eos_table_rx.html,
-"evaporate"_fix_evaporate.html,
-"external"_fix_external.html,
-"ffl"_fix_ffl.html,
-"filter/corotate"_fix_filter_corotate.html,
-"flow/gauss"_fix_flow_gauss.html,
-"freeze (k)"_fix_freeze.html,
-"gcmc"_fix_gcmc.html,
-"gld"_fix_gld.html,
-"gle"_fix_gle.html,
-"gravity (ko)"_fix_gravity.html,
-"grem"_fix_grem.html,
-"halt"_fix_halt.html,
-"heat"_fix_heat.html,
-"hyper/global"_fix_hyper_global.html,
-"hyper/local"_fix_hyper_local.html,
-"imd"_fix_imd.html,
-"indent"_fix_indent.html,
-"ipi"_fix_ipi.html,
-"langevin (k)"_fix_langevin.html,
-"langevin/drude"_fix_langevin_drude.html,
-"langevin/eff"_fix_langevin_eff.html,
-"langevin/spin"_fix_langevin_spin.html,
-"latte"_fix_latte.html,
-"lb/fluid"_fix_lb_fluid.html,
-"lb/momentum"_fix_lb_momentum.html,
-"lb/pc"_fix_lb_pc.html,
-"lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html,
-"lb/viscous"_fix_lb_viscous.html,
-"lineforce"_fix_lineforce.html,
-"manifoldforce"_fix_manifoldforce.html,
-"meso"_fix_meso.html,
-"meso/move"_fix_meso_move.html,
-"meso/stationary"_fix_meso_stationary.html,
-"momentum (k)"_fix_momentum.html,
-"move"_fix_move.html,
-"mscg"_fix_mscg.html,
-"msst"_fix_msst.html,
-"mvv/dpd"_fix_mvv_dpd.html,
-"mvv/edpd"_fix_mvv_dpd.html,
-"mvv/tdpd"_fix_mvv_dpd.html,
-"neb"_fix_neb.html,
-"neb_spin"_fix_neb_spin.html,
-"nph (ko)"_fix_nh.html,
-"nph/asphere (o)"_fix_nph_asphere.html,
-"nph/body"_fix_nph_body.html,
-"nph/eff"_fix_nh_eff.html,
-"nph/sphere (o)"_fix_nph_sphere.html,
-"nphug (o)"_fix_nphug.html,
-"npt (iko)"_fix_nh.html,
-"npt/asphere (o)"_fix_npt_asphere.html,
-"npt/body"_fix_npt_body.html,
-"npt/eff"_fix_nh_eff.html,
-"npt/sphere (o)"_fix_npt_sphere.html,
-"npt/uef"_fix_nh_uef.html,
-"nve (iko)"_fix_nve.html,
-"nve/asphere (i)"_fix_nve_asphere.html,
-"nve/asphere/noforce"_fix_nve_asphere_noforce.html,
-"nve/awpmd"_fix_nve_awpmd.html,
-"nve/body"_fix_nve_body.html,
-"nve/dot"_fix_nve_dot.html,
-"nve/dotc/langevin"_fix_nve_dotc_langevin.html,
-"nve/eff"_fix_nve_eff.html,
-"nve/limit"_fix_nve_limit.html,
-"nve/line"_fix_nve_line.html,
-"nve/manifold/rattle"_fix_nve_manifold_rattle.html,
-"nve/noforce"_fix_nve_noforce.html,
-"nve/sphere (ko)"_fix_nve_sphere.html,
-"nve/spin"_fix_nve_spin.html,
-"nve/tri"_fix_nve_tri.html,
-"nvk"_fix_nvk.html,
-"nvt (iko)"_fix_nh.html,
-"nvt/asphere (o)"_fix_nvt_asphere.html,
-"nvt/body"_fix_nvt_body.html,
-"nvt/eff"_fix_nh_eff.html,
-"nvt/manifold/rattle"_fix_nvt_manifold_rattle.html,
-"nvt/sllod (io)"_fix_nvt_sllod.html,
-"nvt/sllod/eff"_fix_nvt_sllod_eff.html,
-"nvt/sphere (o)"_fix_nvt_sphere.html,
-"nvt/uef"_fix_nh_uef.html,
-"oneway"_fix_oneway.html,
-"orient/bcc"_fix_orient.html,
-"orient/fcc"_fix_orient.html,
-"phonon"_fix_phonon.html,
-"pimd"_fix_pimd.html,
-"planeforce"_fix_planeforce.html,
-"plumed"_fix_plumed.html,
-"poems"_fix_poems.html,
-"pour"_fix_pour.html,
-"precession/spin"_fix_precession_spin.html,
-"press/berendsen"_fix_press_berendsen.html,
-"print"_fix_print.html,
-"property/atom (k)"_fix_property_atom.html,
-"python/invoke"_fix_python_invoke.html,
-"python/move"_fix_python_move.html,
-"qbmsst"_fix_qbmsst.html,
-"qeq/comb (o)"_fix_qeq_comb.html,
-"qeq/dynamic"_fix_qeq.html,
-"qeq/fire"_fix_qeq.html,
-"qeq/point"_fix_qeq.html,
-"qeq/reax (ko)"_fix_qeq_reax.html,
-"qeq/shielded"_fix_qeq.html,
-"qeq/slater"_fix_qeq.html,
-"qmmm"_fix_qmmm.html,
-"qtb"_fix_qtb.html,
-"rattle"_fix_shake.html,
-"reax/c/bonds (k)"_fix_reaxc_bonds.html,
-"reax/c/species (k)"_fix_reaxc_species.html,
-"recenter"_fix_recenter.html,
-"restrain"_fix_restrain.html,
-"rhok"_fix_rhok.html,
-"rigid (o)"_fix_rigid.html,
-"rigid/meso"_fix_rigid_meso.html,
-"rigid/nph (o)"_fix_rigid.html,
-"rigid/nph/small"_fix_rigid.html,
-"rigid/npt (o)"_fix_rigid.html,
-"rigid/npt/small"_fix_rigid.html,
-"rigid/nve (o)"_fix_rigid.html,
-"rigid/nve/small"_fix_rigid.html,
-"rigid/nvt (o)"_fix_rigid.html,
-"rigid/nvt/small"_fix_rigid.html,
-"rigid/small (o)"_fix_rigid.html,
-"rx (k)"_fix_rx.html,
-"saed/vtk"_fix_saed_vtk.html,
-"setforce (k)"_fix_setforce.html,
-"shake"_fix_shake.html,
-"shardlow (k)"_fix_shardlow.html,
-"smd"_fix_smd.html,
-"smd/adjust_dt"_fix_smd_adjust_dt.html,
-"smd/integrate_tlsph"_fix_smd_integrate_tlsph.html,
-"smd/integrate_ulsph"_fix_smd_integrate_ulsph.html,
-"smd/move_tri_surf"_fix_smd_move_triangulated_surface.html,
-"smd/setvel"_fix_smd_setvel.html,
-"smd/wall_surface"_fix_smd_wall_surface.html,
-"spring"_fix_spring.html,
-"spring/chunk"_fix_spring_chunk.html,
-"spring/rg"_fix_spring_rg.html,
-"spring/self"_fix_spring_self.html,
-"srd"_fix_srd.html,
-"store/force"_fix_store_force.html,
-"store/state"_fix_store_state.html,
-"tdpd/source"_fix_dpd_source.html,
-"temp/berendsen"_fix_temp_berendsen.html,
-"temp/csld"_fix_temp_csvr.html,
-"temp/csvr"_fix_temp_csvr.html,
-"temp/rescale"_fix_temp_rescale.html,
-"temp/rescale/eff"_fix_temp_rescale_eff.html,
-"tfmc"_fix_tfmc.html,
-"thermal/conductivity"_fix_thermal_conductivity.html,
-"ti/spring"_fix_ti_spring.html,
-"tmd"_fix_tmd.html,
-"ttm"_fix_ttm.html,
-"ttm/mod"_fix_ttm.html,
-"tune/kspace"_fix_tune_kspace.html,
-"vector"_fix_vector.html,
-"viscosity"_fix_viscosity.html,
-"viscous"_fix_viscous.html,
-"wall/body/polygon"_fix_wall_body_polygon.html,
-"wall/body/polyhedron"_fix_wall_body_polyhedron.html,
-"wall/colloid"_fix_wall.html,
-"wall/ees"_fix_wall_ees.html,
-"wall/gran"_fix_wall_gran.html,
-"wall/gran/region"_fix_wall_gran_region.html,
-"wall/harmonic"_fix_wall.html,
-"wall/lj1043"_fix_wall.html,
-"wall/lj126"_fix_wall.html,
-"wall/lj93 (k)"_fix_wall.html,
-"wall/morse"_fix_wall.html,
-"wall/piston"_fix_wall_piston.html,
-"wall/reflect (k)"_fix_wall_reflect.html,
-"wall/region"_fix_wall_region.html,
-"wall/region/ees"_fix_wall_ees.html,
-"wall/srd"_fix_wall_srd.html :tb(c=6,ea=c)
diff --git a/doc/txt/Commands_kspace.txt b/doc/txt/Commands_kspace.txt
deleted file mode 100644
index 02b41b9d67..0000000000
--- a/doc/txt/Commands_kspace.txt
+++ /dev/null
@@ -1,37 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands.html)
-
-:line
-
-"General commands"_Commands_all.html,
-"Fix styles"_Commands_fix.html,
-"Compute styles"_Commands_compute.html,
-"Pair styles"_Commands_pair.html,
-"Bond styles"_Commands_bond.html,
-"Angle styles"_Commands_bond.html#angle,
-"Dihedral styles"_Commands_bond.html#dihedral,
-"Improper styles"_Commands_bond.html#improper,
-"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c)
-
-KSpace solvers :h3
-
-All LAMMPS "kspace_style"_kspace_style.html solvers.  Some styles have
-accelerated versions.  This is indicated by additional letters in
-parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
-OPT.
-
-"ewald (o)"_kspace_style.html,
-"ewald/disp"_kspace_style.html,
-"msm (o)"_kspace_style.html,
-"msm/cg (o)"_kspace_style.html,
-"pppm (gok)"_kspace_style.html,
-"pppm/cg (o)"_kspace_style.html,
-"pppm/disp (i)"_kspace_style.html,
-"pppm/disp/tip4p"_kspace_style.html,
-"pppm/stagger"_kspace_style.html,
-"pppm/tip4p (o)"_kspace_style.html,
-"scafacos"_kspace_style.html :tb(c=4,ea=c)
diff --git a/doc/txt/Commands_pair.txt b/doc/txt/Commands_pair.txt
deleted file mode 100644
index e6ebd21987..0000000000
--- a/doc/txt/Commands_pair.txt
+++ /dev/null
@@ -1,253 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-"General commands"_Commands_all.html,
-"Fix styles"_Commands_fix.html,
-"Compute styles"_Commands_compute.html,
-"Pair styles"_Commands_pair.html,
-"Bond styles"_Commands_bond.html,
-"Angle styles"_Commands_bond.html#angle,
-"Dihedral styles"_Commands_bond.html#dihedral,
-"Improper styles"_Commands_bond.html#improper,
-"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c)
-
-Pair_style potentials :h3
-
-All LAMMPS "pair_style"_pair_style.html commands.  Some styles have
-accelerated versions.  This is indicated by additional letters in
-parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t =
-OPT.
-
-"none"_pair_none.html,
-"zero"_pair_zero.html,
-"hybrid (k)"_pair_hybrid.html,
-"hybrid/overlay (k)"_pair_hybrid.html,
-,
-,
-,
-,
-"adp (o)"_pair_adp.html,
-"agni (o)"_pair_agni.html,
-"airebo (io)"_pair_airebo.html,
-"airebo/morse (io)"_pair_airebo.html,
-"atm"_pair_atm.html,
-"awpmd/cut"_pair_awpmd.html,
-"beck (go)"_pair_beck.html,
-"body/nparticle"_pair_body_nparticle.html,
-"body/rounded/polygon"_pair_body_rounded_polygon.html,
-"body/rounded/polyhedron"_pair_body_rounded_polyhedron.html,
-"bop"_pair_bop.html,
-"born (go)"_pair_born.html,
-"born/coul/dsf"_pair_born.html,
-"born/coul/dsf/cs"_pair_cs.html,
-"born/coul/long (go)"_pair_born.html,
-"born/coul/long/cs (g)"_pair_cs.html,
-"born/coul/msm (o)"_pair_born.html,
-"born/coul/wolf (go)"_pair_born.html,
-"born/coul/wolf/cs (g)"_pair_cs.html,
-"brownian (o)"_pair_brownian.html,
-"brownian/poly (o)"_pair_brownian.html,
-"buck (giko)"_pair_buck.html,
-"buck/coul/cut (giko)"_pair_buck.html,
-"buck/coul/long (giko)"_pair_buck.html,
-"buck/coul/long/cs"_pair_cs.html,
-"buck/coul/msm (o)"_pair_buck.html,
-"buck/long/coul/long (o)"_pair_buck_long.html,
-"buck/mdf"_pair_mdf.html,
-"buck6d/coul/gauss/dsf"_pair_buck6d_coul_gauss.html,
-"buck6d/coul/gauss/long"_pair_buck6d_coul_gauss.html,
-"colloid (go)"_pair_colloid.html,
-"comb (o)"_pair_comb.html,
-"comb3"_pair_comb.html,
-"cosine/squared"_pair_cosine_squared.html,
-"coul/cut (gko)"_pair_coul.html,
-"coul/cut/soft (o)"_pair_fep_soft.html,
-"coul/debye (gko)"_pair_coul.html,
-"coul/diel (o)"_pair_coul_diel.html,
-"coul/dsf (gko)"_pair_coul.html,
-"coul/long (gko)"_pair_coul.html,
-"coul/long/cs (g)"_pair_cs.html,
-"coul/long/soft (o)"_pair_fep_soft.html,
-"coul/msm (o)"_pair_coul.html,
-"coul/shield"_pair_coul_shield.html,
-"coul/streitz"_pair_coul.html,
-"coul/wolf (ko)"_pair_coul.html,
-"coul/wolf/cs"_pair_cs.html,
-"dpd (gio)"_pair_dpd.html,
-"dpd/fdt"_pair_dpd_fdt.html,
-"dpd/fdt/energy (k)"_pair_dpd_fdt.html,
-"dpd/tstat (go)"_pair_dpd.html,
-"dsmc"_pair_dsmc.html,
-"e3b"_pair_e3b.html,
-"drip"_pair_drip.html,
-"eam (gikot)"_pair_eam.html,
-"eam/alloy (gikot)"_pair_eam.html,
-"eam/cd (o)"_pair_eam.html,
-"eam/cd/old (o)"_pair_eam.html,
-"eam/fs (gikot)"_pair_eam.html,
-"edip (o)"_pair_edip.html,
-"edip/multi"_pair_edip.html,
-"edpd"_pair_meso.html,
-"eff/cut"_pair_eff.html,
-"eim (o)"_pair_eim.html,
-"exp6/rx (k)"_pair_exp6_rx.html,
-"extep"_pair_extep.html,
-"gauss (go)"_pair_gauss.html,
-"gauss/cut (o)"_pair_gauss.html,
-"gayberne (gio)"_pair_gayberne.html,
-"gran/hertz/history (o)"_pair_gran.html,
-"gran/hooke (o)"_pair_gran.html,
-"gran/hooke/history (ko)"_pair_gran.html,
-"granular"_pair_granular.html,
-"gw"_pair_gw.html,
-"gw/zbl"_pair_gw.html,
-"hbond/dreiding/lj (o)"_pair_hbond_dreiding.html,
-"hbond/dreiding/morse (o)"_pair_hbond_dreiding.html,
-"ilp/graphene/hbn"_pair_ilp_graphene_hbn.html,
-"kim"_pair_kim.html,
-"kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html,
-"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
-"lcbop"_pair_lcbop.html,
-"lebedeva/z"_pair_lebedeva_z.html,
-"lennard/mdf"_pair_mdf.html,
-"line/lj"_pair_line_lj.html,
-"list"_pair_list.html,
-"lj/charmm/coul/charmm (iko)"_pair_charmm.html,
-"lj/charmm/coul/charmm/implicit (ko)"_pair_charmm.html,
-"lj/charmm/coul/long (gikot)"_pair_charmm.html,
-"lj/charmm/coul/long/soft (o)"_pair_fep_soft.html,
-"lj/charmm/coul/msm (o)"_pair_charmm.html,
-"lj/charmmfsw/coul/charmmfsh"_pair_charmm.html,
-"lj/charmmfsw/coul/long"_pair_charmm.html,
-"lj/class2 (gko)"_pair_class2.html,
-"lj/class2/coul/cut (ko)"_pair_class2.html,
-"lj/class2/coul/cut/soft"_pair_fep_soft.html,
-"lj/class2/coul/long (gko)"_pair_class2.html,
-"lj/class2/coul/long/soft"_pair_fep_soft.html,
-"lj/class2/soft"_pair_fep_soft.html,
-"lj/cubic (go)"_pair_lj_cubic.html,
-"lj/cut (gikot)"_pair_lj.html,
-"lj/cut/coul/cut (gko)"_pair_lj.html,
-"lj/cut/coul/cut/soft (o)"_pair_fep_soft.html,
-"lj/cut/coul/debye (gko)"_pair_lj.html,
-"lj/cut/coul/dsf (gko)"_pair_lj.html,
-"lj/cut/coul/long (gikot)"_pair_lj.html,
-"lj/cut/coul/long/cs"_pair_cs.html,
-"lj/cut/coul/long/soft (o)"_pair_fep_soft.html,
-"lj/cut/coul/msm (go)"_pair_lj.html,
-"lj/cut/coul/wolf (o)"_pair_lj.html,
-"lj/cut/dipole/cut (go)"_pair_dipole.html,
-"lj/cut/dipole/long (g)"_pair_dipole.html,
-"lj/cut/dipole/sf (go)"_pair_dipole.html,
-"lj/cut/soft (o)"_pair_fep_soft.html,
-"lj/cut/thole/long (o)"_pair_thole.html,
-"lj/cut/tip4p/cut (o)"_pair_lj.html,
-"lj/cut/tip4p/long (ot)"_pair_lj.html,
-"lj/cut/tip4p/long/soft (o)"_pair_fep_soft.html,
-"lj/expand (gko)"_pair_lj_expand.html,
-"lj/expand/coul/long (g)"_pair_lj_expand.html,
-"lj/gromacs (gko)"_pair_gromacs.html,
-"lj/gromacs/coul/gromacs (ko)"_pair_gromacs.html,
-"lj/long/coul/long (iot)"_pair_lj_long.html,
-"lj/long/dipole/long"_pair_dipole.html,
-"lj/long/tip4p/long (o)"_pair_lj_long.html,
-"lj/mdf"_pair_mdf.html,
-"lj/sdk (gko)"_pair_sdk.html,
-"lj/sdk/coul/long (go)"_pair_sdk.html,
-"lj/sdk/coul/msm (o)"_pair_sdk.html,
-"lj/sf/dipole/sf (go)"_pair_dipole.html,
-"lj/smooth (o)"_pair_lj_smooth.html,
-"lj/smooth/linear (o)"_pair_lj_smooth_linear.html,
-"lj/switch3/coulgauss/long"_pair_lj_switch3_coulgauss.html,
-"lj96/cut (go)"_pair_lj96.html,
-"local/density"_pair_local_density.html,
-"lubricate (o)"_pair_lubricate.html,
-"lubricate/poly (o)"_pair_lubricate.html,
-"lubricateU"_pair_lubricateU.html,
-"lubricateU/poly"_pair_lubricateU.html,
-"mdpd"_pair_meso.html,
-"mdpd/rhosum"_pair_meso.html,
-"meam/c"_pair_meamc.html,
-"meam/spline (o)"_pair_meam_spline.html,
-"meam/sw/spline"_pair_meam_sw_spline.html,
-"mgpt"_pair_mgpt.html,
-"mie/cut (g)"_pair_mie.html,
-"momb"_pair_momb.html,
-"morse (gkot)"_pair_morse.html,
-"morse/smooth/linear (o)"_pair_morse.html,
-"morse/soft"_pair_fep_soft.html,
-"multi/lucy"_pair_multi_lucy.html,
-"multi/lucy/rx (k)"_pair_multi_lucy_rx.html,
-"nb3b/harmonic"_pair_nb3b_harmonic.html,
-"nm/cut (o)"_pair_nm.html,
-"nm/cut/coul/cut (o)"_pair_nm.html,
-"nm/cut/coul/long (o)"_pair_nm.html,
-"oxdna/coaxstk"_pair_oxdna.html,
-"oxdna/excv"_pair_oxdna.html,
-"oxdna/hbond"_pair_oxdna.html,
-"oxdna/stk"_pair_oxdna.html,
-"oxdna/xstk"_pair_oxdna.html,
-"oxdna2/coaxstk"_pair_oxdna2.html,
-"oxdna2/dh"_pair_oxdna2.html,
-"oxdna2/excv"_pair_oxdna2.html,
-"oxdna2/hbond"_pair_oxdna2.html,
-"oxdna2/stk"_pair_oxdna2.html,
-"oxdna2/xstk"_pair_oxdna2.html,
-"peri/eps"_pair_peri.html,
-"peri/lps (o)"_pair_peri.html,
-"peri/pmb (o)"_pair_peri.html,
-"peri/ves"_pair_peri.html,
-"polymorphic"_pair_polymorphic.html,
-"python"_pair_python.html,
-"quip"_pair_quip.html,
-"reax/c (ko)"_pair_reaxc.html,
-"rebo (io)"_pair_airebo.html,
-"resquared (go)"_pair_resquared.html,
-"sdpd/taitwater/isothermal"_pair_sdpd_taitwater_isothermal.html,
-"smd/hertz"_pair_smd_hertz.html,
-"smd/tlsph"_pair_smd_tlsph.html,
-"smd/tri_surface"_pair_smd_triangulated_surface.html,
-"smd/ulsph"_pair_smd_ulsph.html,
-"smtbq"_pair_smtbq.html,
-"snap (k)"_pair_snap.html,
-"snap (k)"_pair_snap.html,
-"soft (go)"_pair_soft.html,
-"sph/heatconduction"_pair_sph_heatconduction.html,
-"sph/idealgas"_pair_sph_idealgas.html,
-"sph/lj"_pair_sph_lj.html,
-"sph/rhosum"_pair_sph_rhosum.html,
-"sph/taitwater"_pair_sph_taitwater.html,
-"sph/taitwater/morris"_pair_sph_taitwater_morris.html,
-"spin/dipole/cut"_pair_spin_dipole.html,
-"spin/dipole/long"_pair_spin_dipole.html,
-"spin/dmi"_pair_spin_dmi.html,
-"spin/exchange"_pair_spin_exchange.html,
-"spin/magelec"_pair_spin_magelec.html,
-"spin/neel"_pair_spin_neel.html,
-"srp"_pair_srp.html,
-"sw (giko)"_pair_sw.html,
-"table (gko)"_pair_table.html,
-"table/rx (k)"_pair_table_rx.html,
-"tdpd"_pair_meso.html,
-"tersoff (giko)"_pair_tersoff.html,
-"tersoff/mod (gko)"_pair_tersoff_mod.html,
-"tersoff/mod/c (o)"_pair_tersoff_mod.html,
-"tersoff/table (o)"_pair_tersoff.html,
-"tersoff/zbl (gko)"_pair_tersoff_zbl.html,
-"thole"_pair_thole.html,
-"tip4p/cut (o)"_pair_coul.html,
-"tip4p/long (o)"_pair_coul.html,
-"tip4p/long/soft (o)"_pair_fep_soft.html,
-"tri/lj"_pair_tri_lj.html,
-"ufm (got)"_pair_ufm.html,
-"vashishta (gko)"_pair_vashishta.html,
-"vashishta/table (o)"_pair_vashishta.html,
-"yukawa (gko)"_pair_yukawa.html,
-"yukawa/colloid (go)"_pair_yukawa_colloid.html,
-"zbl (gko)"_pair_zbl.html :tb(c=4,ea=c)
diff --git a/doc/txt/Commands_removed.txt b/doc/txt/Commands_removed.txt
deleted file mode 100644
index 1eee6e45e0..0000000000
--- a/doc/txt/Commands_removed.txt
+++ /dev/null
@@ -1,66 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands.html)
-
-:line
-
-Removed commands and packages :h3
-
-This page lists LAMMPS commands and packages that have been removed from
-the distribution and provides suggestions for alternatives or replacements.
-LAMMPS has special dummy styles implemented, that will stop LAMMPS and
-print a suitable error message in most cases, when a style/command is used
-that has been removed.
-
-Fix ave/spatial and fix ave/spatial/sphere :h4
-
-The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS
-since they were superseded by the more general and extensible "chunk
-infrastructure".  Here the system is partitioned in one of many possible
-ways through the "compute chunk/atom"_compute_chunk_atom.html command
-and then averaging is done using "fix ave/chunk"_fix_ave_chunk.html.
-Please refer to the "chunk HOWTO"_Howto_chunk.html section for an overview.
-
-MEAM package :h4
-
-The MEAM package has been removed since it was superseded by the
-"USER-MEAMC package"_Package_details.html#PKG-USER-MEAMC. The code in
-the USER-MEAMC package is a translation of the Fortran code of MEAM into C++,
-which removes several restrictions (e.g. there can be multiple instances
-in hybrid pair styles) and allows for some optimizations leading
-to better performance.  The new pair style "meam/c"_pair_meamc.html has
-the exact same syntax as the old "meam" pair style and thus pair style
-"meam"_pair_meamc.html is an alias to the new style and backward
-compatibility of old inputs is preserved.
-
-REAX package :h4
-
-The REAX package has been removed since it was superseded by the
-"USER-REAXC package"_Package_details.html#PKG-USER-REAXC.  The USER-REAXC
-package has been tested to yield equivalent results to the REAX package,
-offers better performance, supports OpenMP multi-threading via USER-OMP,
-and GPU and threading parallelization through KOKKOS.  The new pair styles
-are not syntax compatible with the removed reax pair style, so input
-files will have to be adapted.
-
-USER-CUDA package :h4
-
-The USER-CUDA package had been removed, since it had been unmaintained
-for a long time and had known bugs and problems.  Significant parts of
-the design were transferred to the
-"KOKKOS package"_Package_details.html#PKG-KOKKOS, which has similar
-performance characteristics on Nvidia GPUs. Both, the KOKKOS
-and the "GPU package"_Package_details.html#PKG-GPU are maintained
-and allow running LAMMPS with GPU acceleration.
-
-restart2data tool :h4
-
-The functionality of the restart2data tool has been folded into the
-LAMMPS executable directly instead of having a separate tool.  A
-combination of the commands "read_restart"_read_restart.html and
-"write_data"_write_data.html can be used to the same effect.  For added
-convenience this conversion can also be triggered by "command line
-flags"_Run_options.html
diff --git a/doc/txt/Commands_structure.txt b/doc/txt/Commands_structure.txt
deleted file mode 100644
index b5d2c7b07b..0000000000
--- a/doc/txt/Commands_structure.txt
+++ /dev/null
@@ -1,95 +0,0 @@
-"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS
-Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-Input script structure :h3
-
-This page describes the structure of a typical LAMMPS input script.
-The examples directory in the LAMMPS distribution contains many sample
-input scripts; it is discussed on the "Examples"_Examples.html doc
-page.
-
-A LAMMPS input script typically has 4 parts:
-
-Initialization
-Atom definition
-Settings
-Run a simulation :ol
-
-The last 2 parts can be repeated as many times as desired.  I.e. run a
-simulation, change some settings, run some more, etc.  Each of the 4
-parts is now described in more detail.  Remember that almost all
-commands need only be used if a non-default value is desired.
-
-(1) Initialization
-
-Set parameters that need to be defined before atoms are created or
-read-in from a file.
-
-The relevant commands are "units"_units.html,
-"dimension"_dimension.html, "newton"_newton.html,
-"processors"_processors.html, "boundary"_boundary.html,
-"atom_style"_atom_style.html, "atom_modify"_atom_modify.html.
-
-If force-field parameters appear in the files that will be read, these
-commands tell LAMMPS what kinds of force fields are being used:
-"pair_style"_pair_style.html, "bond_style"_bond_style.html,
-"angle_style"_angle_style.html, "dihedral_style"_dihedral_style.html,
-"improper_style"_improper_style.html.
-
-(2) Atom definition
-
-There are 3 ways to define atoms in LAMMPS.  Read them in from a data
-or restart file via the "read_data"_read_data.html or
-"read_restart"_read_restart.html commands.  These files can contain
-molecular topology information.  Or create atoms on a lattice (with no
-molecular topology), using these commands: "lattice"_lattice.html,
-"region"_region.html, "create_box"_create_box.html,
-"create_atoms"_create_atoms.html.  The entire set of atoms can be
-duplicated to make a larger simulation using the
-"replicate"_replicate.html command.
-
-(3) Settings
-
-Once atoms and molecular topology are defined, a variety of settings
-can be specified: force field coefficients, simulation parameters,
-output options, etc.
-
-Force field coefficients are set by these commands (they can also be
-set in the read-in files): "pair_coeff"_pair_coeff.html,
-"bond_coeff"_bond_coeff.html, "angle_coeff"_angle_coeff.html,
-"dihedral_coeff"_dihedral_coeff.html,
-"improper_coeff"_improper_coeff.html,
-"kspace_style"_kspace_style.html, "dielectric"_dielectric.html,
-"special_bonds"_special_bonds.html.
-
-Various simulation parameters are set by these commands:
-"neighbor"_neighbor.html, "neigh_modify"_neigh_modify.html,
-"group"_group.html, "timestep"_timestep.html,
-"reset_timestep"_reset_timestep.html, "run_style"_run_style.html,
-"min_style"_min_style.html, "min_modify"_min_modify.html.
-
-Fixes impose a variety of boundary conditions, time integration, and
-diagnostic options.  The "fix"_fix.html command comes in many flavors.
-
-Various computations can be specified for execution during a
-simulation using the "compute"_compute.html,
-"compute_modify"_compute_modify.html, and "variable"_variable.html
-commands.
-
-Output options are set by the "thermo"_thermo.html, "dump"_dump.html,
-and "restart"_restart.html commands.
-
-(4) Run a simulation
-
-A molecular dynamics simulation is run using the "run"_run.html
-command.  Energy minimization (molecular statics) is performed using
-the "minimize"_minimize.html command.  A parallel tempering
-(replica-exchange) simulation can be run using the
-"temper"_temper.html command.
-
diff --git a/doc/txt/Python_library.txt b/doc/txt/Python_library.txt
deleted file mode 100644
index d9ddbe0cbb..0000000000
--- a/doc/txt/Python_library.txt
+++ /dev/null
@@ -1,256 +0,0 @@
-"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
-"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-Python library interface :h3
-
-As described previously, the Python interface to LAMMPS consists of a
-Python "lammps" module, the source code for which is in
-python/lammps.py, which creates a "lammps" object, with a set of
-methods that can be invoked on that object.  The sample Python code
-below assumes you have first imported the "lammps" module in your
-Python script, as follows:
-
-from lammps import lammps :pre
-
-These are the methods defined by the lammps module.  If you look at
-the files src/library.cpp and src/library.h you will see they
-correspond one-to-one with calls you can make to the LAMMPS library
-from a C++ or C or Fortran program, and which are described on the
-"Howto library"_Howto_library.html doc page.
-
-The python/examples directory has Python scripts which show how Python
-can run LAMMPS, grab data, change it, and put it back into LAMMPS.
-
-lmp = lammps()           # create a LAMMPS object using the default liblammps.so library
-                         # 4 optional args are allowed: name, cmdargs, ptr, comm
-lmp = lammps(ptr=lmpptr) # use lmpptr as previously created LAMMPS object
-lmp = lammps(comm=split) # create a LAMMPS object with a custom communicator, requires mpi4py 2.0.0 or later
-lmp = lammps(name="g++")   # create a LAMMPS object using the liblammps_g++.so library
-lmp = lammps(name="g++",cmdargs=list)    # add LAMMPS command-line args, e.g. list = \["-echo","screen"\] :pre
-
-lmp.close()              # destroy a LAMMPS object :pre
-
-version = lmp.version()  # return the numerical version id, e.g. LAMMPS 2 Sep 2015 -> 20150902 :pre
-
-lmp.file(file)           # run an entire input script, file = "in.lj"
-lmp.command(cmd)         # invoke a single LAMMPS command, cmd = "run 100"
-lmp.commands_list(cmdlist)     # invoke commands in cmdlist = ["run 10", "run 20"]
-lmp.commands_string(multicmd)  # invoke commands in multicmd = "run 10\nrun 20" :pre
-
-size = lmp.extract_setting(name)     # return data type info :pre
-
-xlo = lmp.extract_global(name,type)  # extract a global quantity
-                                     # name = "boxxlo", "nlocal", etc
-                                     # type = 0 = int
-                                     #        1 = double :pre
-
-boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()  # extract box info :pre
-
-coords = lmp.extract_atom(name,type)      # extract a per-atom quantity
-                                          # name = "x", "type", etc
-                                          # type = 0 = vector of ints
-                                          #        1 = array of ints
-                                          #        2 = vector of doubles
-                                          #        3 = array of doubles :pre
-
-eng = lmp.extract_compute(id,style,type)  # extract value(s) from a compute
-v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
-                                          # id = ID of compute or fix
-                                          # style = 0 = global data
-                                          #         1 = per-atom data
-                                          #         2 = local data
-                                          # type = 0 = scalar
-                                          #        1 = vector
-                                          #        2 = array
-                                          # i,j = indices of value in global vector or array :pre
-
-var = lmp.extract_variable(name,group,flag)  # extract value(s) from a variable
-                                             # name = name of variable
-                                             # group = group ID (ignored for equal-style variables)
-                                             # flag = 0 = equal-style variable
-                                             #        1 = atom-style variable :pre
-
-value = lmp.get_thermo(name)              # return current value of a thermo keyword
-natoms = lmp.get_natoms()                 # total # of atoms as int :pre
-
-flag = lmp.set_variable(name,value)       # set existing named string-style variable to value, flag = 0 if successful
-lmp.reset_box(boxlo,boxhi,xy,yz,xz)       # reset the simulation box size :pre
-
-data = lmp.gather_atoms(name,type,count)  # return per-atom property of all atoms gathered into data, ordered by atom ID
-                                          # name = "x", "charge", "type", etc
-data = lmp.gather_atoms_concat(name,type,count)  # ditto, but concatenated atom values from each proc (unordered)
-data = lmp.gather_atoms_subset(name,type,count,ndata,ids)  # ditto, but for subset of Ndata atoms with IDs :pre
-
-lmp.scatter_atoms(name,type,count,data)   # scatter per-atom property to all atoms from data, ordered by atom ID
-                                          # name = "x", "charge", "type", etc
-                                          # count = # of per-atom values, 1 or 3, etc :pre
-lmp.scatter_atoms_subset(name,type,count,ndata,ids,data)  # ditto, but for subset of Ndata atoms with IDs :pre
-
-lmp.create_atoms(n,ids,types,x,v,image,shrinkexceed)   # create N atoms with IDs, types, x, v, and image flags :pre
-
-:line
-
-The lines
-
-from lammps import lammps
-lmp = lammps() :pre
-
-create an instance of LAMMPS, wrapped in a Python class by the lammps
-Python module, and return an instance of the Python class as lmp.  It
-is used to make all subsequent calls to the LAMMPS library.
-
-Additional arguments to lammps() can be used to tell Python the name
-of the shared library to load or to pass arguments to the LAMMPS
-instance, the same as if LAMMPS were launched from a command-line
-prompt.
-
-If the ptr argument is set like this:
-
-lmp = lammps(ptr=lmpptr) :pre
-
-then lmpptr must be an argument passed to Python via the LAMMPS
-"python"_python.html command, when it is used to define a Python
-function that is invoked by the LAMMPS input script.  This mode of
-calling Python from LAMMPS is described in the "Python
-call"_Python_call.html doc page.  The variable lmpptr refers to the
-instance of LAMMPS that called the embedded Python interpreter.  Using
-it as an argument to lammps() allows the returned Python class
-instance "lmp" to make calls to that instance of LAMMPS.  See the
-"python"_python.html command doc page for examples using this syntax.
-
-Note that you can create multiple LAMMPS objects in your Python
-script, and coordinate and run multiple simulations, e.g.
-
-from lammps import lammps
-lmp1 = lammps()
-lmp2 = lammps()
-lmp1.file("in.file1")
-lmp2.file("in.file2") :pre
-
-The file(), command(), commands_list(), commands_string() methods
-allow an input script, a single command, or multiple commands to be
-invoked.
-
-The extract_setting(), extract_global(), extract_box(),
-extract_atom(), extract_compute(), extract_fix(), and
-extract_variable() methods return values or pointers to data
-structures internal to LAMMPS.
-
-For extract_global() see the src/library.cpp file for the list of
-valid names.  New names could easily be added.  A double or integer is
-returned.  You need to specify the appropriate data type via the type
-argument.
-
-For extract_atom(), a pointer to internal LAMMPS atom-based data is
-returned, which you can use via normal Python subscripting.  See the
-extract() method in the src/atom.cpp file for a list of valid names.
-Again, new names could easily be added if the property you want is not
-listed.  A pointer to a vector of doubles or integers, or a pointer to
-an array of doubles (double **) or integers (int **) is returned.  You
-need to specify the appropriate data type via the type argument.
-
-For extract_compute() and extract_fix(), the global, per-atom, or
-local data calculated by the compute or fix can be accessed.  What is
-returned depends on whether the compute or fix calculates a scalar or
-vector or array.  For a scalar, a single double value is returned.  If
-the compute or fix calculates a vector or array, a pointer to the
-internal LAMMPS data is returned, which you can use via normal Python
-subscripting.  The one exception is that for a fix that calculates a
-global vector or array, a single double value from the vector or array
-is returned, indexed by I (vector) or I and J (array).  I,J are
-zero-based indices.  The I,J arguments can be left out if not needed.
-See the "Howto output"_Howto_output.html doc page for a discussion of
-global, per-atom, and local data, and of scalar, vector, and array
-data types.  See the doc pages for individual "computes"_compute.html
-and "fixes"_fix.html for a description of what they calculate and
-store.
-
-For extract_variable(), an "equal-style or atom-style
-variable"_variable.html is evaluated and its result returned.
-
-For equal-style variables a single double value is returned and the
-group argument is ignored.  For atom-style variables, a vector of
-doubles is returned, one value per atom, which you can use via normal
-Python subscripting. The values will be zero for atoms not in the
-specified group.
-
-The get_thermo() method returns the current value of a thermo
-keyword as a float.
-
-The get_natoms() method returns the total number of atoms in the
-simulation, as an int.
-
-The set_variable() method sets an existing string-style variable to a
-new string value, so that subsequent LAMMPS commands can access the
-variable.
-
-The reset_box() method resets the size and shape of the simulation
-box, e.g. as part of restoring a previously extracted and saved state
-of a simulation.
-
-The gather methods collect peratom info of the requested type (atom
-coords, atom types, forces, etc) from all processors, and returns the
-same vector of values to each calling processor.  The scatter
-functions do the inverse.  They distribute a vector of peratom values,
-passed by all calling processors, to individual atoms, which may be
-owned by different processors.
-
-Note that the data returned by the gather methods,
-e.g. gather_atoms("x"), is different from the data structure returned
-by extract_atom("x") in four ways.  (1) Gather_atoms() returns a
-vector which you index as x\[i\]; extract_atom() returns an array
-which you index as x\[i\]\[j\].  (2) Gather_atoms() orders the atoms
-by atom ID while extract_atom() does not.  (3) Gather_atoms() returns
-a list of all atoms in the simulation; extract_atoms() returns just
-the atoms local to each processor.  (4) Finally, the gather_atoms()
-data structure is a copy of the atom coords stored internally in
-LAMMPS, whereas extract_atom() returns an array that effectively
-points directly to the internal data.  This means you can change
-values inside LAMMPS from Python by assigning a new values to the
-extract_atom() array.  To do this with the gather_atoms() vector, you
-need to change values in the vector, then invoke the scatter_atoms()
-method.
-
-For the scatter methods, the array of coordinates passed to must be a
-ctypes vector of ints or doubles, allocated and initialized something
-like this:
-
-from ctypes import *
-natoms = lmp.get_natoms()
-n3 = 3*natoms
-x = (n3*c_double)()
-x\[0\] = x coord of atom with ID 1
-x\[1\] = y coord of atom with ID 1
-x\[2\] = z coord of atom with ID 1
-x\[3\] = x coord of atom with ID 2
-...
-x\[n3-1\] = z coord of atom with ID natoms
-lmp.scatter_atoms("x",1,3,x) :pre
-
-Alternatively, you can just change values in the vector returned by
-the gather methods, since they are also ctypes vectors.
-
-:line
-
-As noted above, these Python class methods correspond one-to-one with
-the functions in the LAMMPS library interface in src/library.cpp and
-library.h.  This means you can extend the Python wrapper via the
-following steps:
-
-Add a new interface function to src/library.cpp and
-src/library.h. :ulb,l
-
-Rebuild LAMMPS as a shared library. :l
-
-Add a wrapper method to python/lammps.py for this interface
-function. :l
-
-You should now be able to invoke the new interface function from a
-Python script. :l
-:ule
diff --git a/doc/txt/compute.txt b/doc/txt/compute.txt
index eb819e329c..7b6274d21a 100644
--- a/doc/txt/compute.txt
+++ b/doc/txt/compute.txt
@@ -278,9 +278,10 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html -
 "smd/ulsph/stress"_compute_smd_ulsph_stress.html - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics
 "smd/vol"_compute_smd_vol.html - per-particle volumes and their sum in Smooth Mach Dynamics
-"sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom
-"snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom
-"snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom
+"snap"_compute_sna_atom.html - bispectrum components and related quantities for a group of atoms
+"sna/atom"_compute_sna_atom.html - bispectrum components for each atom
+"snad/atom"_compute_sna_atom.html - derivative of bispectrum components for each atom
+"snav/atom"_compute_sna_atom.html - virial contribution from bispectrum components for each atom
 "spin"_compute_spin.html - magnetic quantities for a system of atoms having spins
 "stress/atom"_compute_stress_atom.html - stress tensor for each atom
 "stress/mop"_compute_stress_mop.html - normal components of the local stress tensor using the method of planes
diff --git a/doc/txt/compute_heat_flux.txt b/doc/txt/compute_heat_flux.txt
deleted file mode 100644
index edd46f7587..0000000000
--- a/doc/txt/compute_heat_flux.txt
+++ /dev/null
@@ -1,192 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-compute heat/flux command :h3
-
-[Syntax:]
-
-compute ID group-ID heat/flux ke-ID pe-ID stress-ID :pre
-
-ID, group-ID are documented in "compute"_compute.html command
-heat/flux = style name of this compute command
-ke-ID = ID of a compute that calculates per-atom kinetic energy
-pe-ID = ID of a compute that calculates per-atom potential energy
-stress-ID = ID of a compute that calculates per-atom stress :ul
-
-[Examples:]
-
-compute myFlux all heat/flux myKE myPE myStress :pre
-
-[Description:]
-
-Define a computation that calculates the heat flux vector based on
-contributions from atoms in the specified group.  This can be used by
-itself to measure the heat flux through a set of atoms (e.g. a region
-between two thermostatted reservoirs held at different temperatures),
-or to calculate a thermal conductivity using the equilibrium
-Green-Kubo formalism.
-
-For other non-equilibrium ways to compute a thermal conductivity, see
-the "Howto kappa"_Howto_kappa.html doc page..  These include use of
-the "fix thermal/conductivity"_fix_thermal_conductivity.html command
-for the Muller-Plathe method.  Or the "fix heat"_fix_heat.html command
-which can add or subtract heat from groups of atoms.
-
-The compute takes three arguments which are IDs of other
-"computes"_compute.html.  One calculates per-atom kinetic energy
-({ke-ID}), one calculates per-atom potential energy ({pe-ID)}, and the
-third calculates per-atom stress ({stress-ID}).
-
-NOTE: These other computes should provide values for all the atoms in
-the group this compute specifies.  That means the other computes could
-use the same group as this compute, or they can just use group "all"
-(or any group whose atoms are superset of the atoms in this compute's
-group).  LAMMPS does not check for this.
-
-The Green-Kubo formulas relate the ensemble average of the
-auto-correlation of the heat flux J to the thermal conductivity kappa:
-
-:c,image(Eqs/heat_flux_J.jpg)
-
-:c,image(Eqs/heat_flux_k.jpg)
-
-Ei in the first term of the equation for J is the per-atom energy
-(potential and kinetic).  This is calculated by the computes {ke-ID}
-and {pe-ID}.  Si in the second term of the equation for J is the
-per-atom stress tensor calculated by the compute {stress-ID}.  The
-tensor multiplies Vi as a 3x3 matrix-vector multiply to yield a
-vector.  Note that as discussed below, the 1/V scaling factor in the
-equation for J is NOT included in the calculation performed by this
-compute; you need to add it for a volume appropriate to the atoms
-included in the calculation.
-
-NOTE: The "compute pe/atom"_compute_pe_atom.html and "compute
-stress/atom"_compute_stress_atom.html commands have options for which
-terms to include in their calculation (pair, bond, etc).  The heat
-flux calculation will thus include exactly the same terms.  Normally
-you should use "compute stress/atom virial"_compute_stress_atom.html
-so as not to include a kinetic energy term in the heat flux.
-
-This compute calculates 6 quantities and stores them in a 6-component
-vector.  The first 3 components are the x, y, z components of the full
-heat flux vector, i.e. (Jx, Jy, Jz).  The next 3 components are the x,
-y, z components of just the convective portion of the flux, i.e. the
-first term in the equation for J above.
-
-:line
-
-The heat flux can be output every so many timesteps (e.g. via the
-"thermo_style custom"_thermo_style.html command).  Then as a
-post-processing operation, an auto-correlation can be performed, its
-integral estimated, and the Green-Kubo formula above evaluated.
-
-The "fix ave/correlate"_fix_ave_correlate.html command can calculate
-the auto-correlation.  The trap() function in the
-"variable"_variable.html command can calculate the integral.
-
-An example LAMMPS input script for solid Ar is appended below.  The
-result should be: average conductivity ~0.29 in W/mK.
-
-:line
-
-[Output info:]
-
-This compute calculates a global vector of length 6 (total heat flux
-vector, followed by convective heat flux vector), which can be
-accessed by indices 1-6.  These values can be used by any command that
-uses global vector values from a compute as input.  See the "Howto
-output"_Howto_output.html doc page for an overview of LAMMPS output
-options.
-
-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.
-
-The vector values will be in energy*velocity "units"_units.html.  Once
-divided by a volume the units will be that of flux, namely
-energy/area/time "units"_units.html
-
-[Restrictions:] none
-
-[Related commands:]
-
-"fix thermal/conductivity"_fix_thermal_conductivity.html,
-"fix ave/correlate"_fix_ave_correlate.html,
-"variable"_variable.html
-
-[Default:] none
-
-:line
-
-# Sample LAMMPS input script for thermal conductivity of solid Ar :pre
-
-units       real
-variable    T equal 70
-variable    V equal vol
-variable    dt equal 4.0
-variable    p equal 200     # correlation length
-variable    s equal 10      # sample interval
-variable    d equal $p*$s   # dump interval :pre
-
-# convert from LAMMPS real units to SI :pre
-
-variable    kB equal 1.3806504e-23    # \[J/K\] Boltzmann
-variable    kCal2J equal 4186.0/6.02214e23
-variable    A2m equal 1.0e-10
-variable    fs2s equal 1.0e-15
-variable    convert equal $\{kCal2J\}*$\{kCal2J\}/$\{fs2s\}/$\{A2m\} :pre
-
-# setup problem :pre
-
-dimension    3
-boundary     p p p
-lattice      fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
-region       box block 0 4 0 4 0 4
-create_box   1 box
-create_atoms 1 box
-mass         1 39.948
-pair_style   lj/cut 13.0
-pair_coeff   * * 0.2381 3.405
-timestep     $\{dt\}
-thermo       $d :pre
-
-# equilibration and thermalization :pre
-
-velocity     all create $T 102486 mom yes rot yes dist gaussian
-fix          NVT all nvt temp $T $T 10 drag 0.2
-run          8000 :pre
-
-# thermal conductivity calculation, switch to NVE if desired :pre
-
-#unfix       NVT
-#fix         NVE all nve :pre
-
-reset_timestep 0
-compute      myKE all ke/atom
-compute      myPE all pe/atom
-compute      myStress all stress/atom NULL virial
-compute      flux all heat/flux myKE myPE myStress
-variable     Jx equal c_flux\[1\]/vol
-variable     Jy equal c_flux\[2\]/vol
-variable     Jz equal c_flux\[3\]/vol
-fix          JJ all ave/correlate $s $p $d &
-             c_flux\[1\] c_flux\[2\] c_flux\[3\] type auto file J0Jt.dat ave running
-variable     scale equal $\{convert\}/$\{kB\}/$T/$T/$V*$s*$\{dt\}
-variable     k11 equal trap(f_JJ\[3\])*$\{scale\}
-variable     k22 equal trap(f_JJ\[4\])*$\{scale\}
-variable     k33 equal trap(f_JJ\[5\])*$\{scale\}
-thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
-run          100000
-variable     k equal (v_k11+v_k22+v_k33)/3.0
-variable     ndens equal count(all)/vol
-print        "average conductivity: $k\[W/mK\] @ $T K, $\{ndens\} /A^3" :pre
diff --git a/doc/txt/compute_sna_atom.txt b/doc/txt/compute_sna_atom.txt
index eab32d8757..0bf63019f9 100644
--- a/doc/txt/compute_sna_atom.txt
+++ b/doc/txt/compute_sna_atom.txt
@@ -9,12 +9,14 @@
 compute sna/atom command :h3
 compute snad/atom command :h3
 compute snav/atom command :h3
+compute snap command :h3
 
 [Syntax:]
 
 compute ID group-ID sna/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
 compute ID group-ID snad/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
-compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... :pre
+compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... 
+compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... :pre
 
 ID, group-ID are documented in "compute"_compute.html command :ulb,l
 sna/atom = style name of this compute command :l
@@ -41,12 +43,17 @@ keyword = {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l
 
 compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 rmin0 0.0
 compute db all sna/atom 1.4 0.95 6 2.0 1.0
-compute vb all sna/atom 1.4 0.95 6 2.0 1.0 :pre
+compute vb all sna/atom 1.4 0.95 6 2.0 1.0
+compute snap all snap 1.4 0.95 6 2.0 1.0 :pre
 
 [Description:]
 
-Define a computation that calculates a set of bispectrum components
-for each atom in a group.
+Define a computation that calculates a set of quantities related to the
+bispectrum components of the atoms in a group. These computes are
+used primarily for calculating the dependence of energy, force, and
+stress components on the linear coefficients in the 
+"snap pair_style"_pair_snap.html, which is useful when training a
+SNAP potential to match target data.
 
 Bispectrum components of an atom are order parameters characterizing
 the radial and angular distribution of neighbor atoms. The detailed
@@ -130,6 +137,27 @@ Again, the sum is over all atoms {i'} of atom type {I}.  For each atom
 virial components, each atom type, and each bispectrum component.  See
 section below on output for a detailed explanation.
 
+Compute {snap} calculates a global array contains information related
+to all three of the above per-atom computes {sna/atom}, {snad/atom},
+and {snav/atom}. The first row of the array contains the summation of 
+{sna/atom} over all atoms, but broken out by type. The last six rows
+of the array contain the summation of {snav/atom} over all atoms, broken
+out by type. In between these are 3*{N} rows containing the same values
+computed by {snad/atom} (these are already summed over all atoms and
+broken out by type). The element in the last column of each row contains
+the potential energy, force, or stress, according to the row.
+These quantities correspond to the user-specified reference potential
+that must be subtracted from the target data when fitting SNAP.
+The potential energy calculation uses the built in compute {thermo_pe}.
+The stress calculation uses a compute called {snap_press} that is
+automatically created behind the scenes, according to the following
+command:
+
+compute snap_press all pressure NULL virial :pre
+
+See section below on output for a detailed explanation of the data
+layout in the global array.
+
 The value of all bispectrum components will be zero for atoms not in
 the group. Neighbor atoms not in the group do not contribute to the
 bispectrum of atoms in the group.
@@ -214,10 +242,25 @@ block contains six sub-blocks corresponding to the {xx}, {yy}, {zz},
 notation.  Each of these sub-blocks contains one column for each
 bispectrum component, the same as for compute {sna/atom}
 
+Compute {snap} evaluates a global array. 
+The columns are arranged into
+{ntypes} blocks, listed in order of atom type {I}. Each block
+contains one column for each bispectrum component, the same as for compute
+{sna/atom}. A final column contains the corresponding energy, force component
+on an atom, or virial stress component. The rows of the array appear 
+in the following order:
+
+   1 row: {sna/atom} quantities summed for all atoms of type {I}
+   3*{N} rows: {snad/atom} quantities, with derivatives w.r.t. x, y, and z coordinate of atom {i} appearing in consecutive rows. The atoms are sorted based on atom ID.
+   6 rows: {snav/atom} quantities summed for all atoms of type {I} :ul
+
 For example, if {K} =30 and ntypes=1, the number of columns in the per-atom
 arrays generated by {sna/atom}, {snad/atom}, and {snav/atom}
 are 30, 90, and 180, respectively. With {quadratic} value=1,
 the numbers of columns are 930, 2790, and 5580, respectively.
+The number of columns in the global array generated by {snap}
+are 31, and 931, respectively, while the number of rows is
+1+3*{N}+6, where {N} is the total number of atoms.
 
 If the {quadratic} keyword value is set to 1, then additional
 columns are generated, corresponding to
diff --git a/doc/txt/compute_spin.txt b/doc/txt/compute_spin.txt
deleted file mode 100644
index 0824a70dd0..0000000000
--- a/doc/txt/compute_spin.txt
+++ /dev/null
@@ -1,77 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-compute spin command :h3
-
-[Syntax:]
-
-compute ID group-ID spin :pre
-
-ID, group-ID are documented in "compute"_compute.html command
-spin = style name of this compute command :ul
-
-[Examples:]
-
-compute out_mag all spin :pre
-
-[Description:]
-
-Define a computation that calculates magnetic quantities for a system
-of atoms having spins.
-
-This compute calculates 6 magnetic quantities.
-
-The three first quantities are the x,y and z coordinates of the total
-magnetization.
-
-The fourth quantity is the norm of the total magnetization.
-
-The fifth quantity is the magnetic energy.
-
-The sixth one is referred to as the spin temperature, according
-to the work of "(Nurdin)"_#Nurdin1.
-
-The simplest way to output the results of the compute spin calculation
-is to define some of the quantities as variables, and to use the thermo and
-thermo_style commands, for example:
-
-compute out_mag         all spin :pre
-
-variable mag_z          equal c_out_mag\[3\]
-variable mag_norm       equal c_out_mag\[4\]
-variable temp_mag       equal c_out_mag\[6\] :pre
-
-thermo                  10
-thermo_style            custom step v_mag_z v_mag_norm v_temp_mag :pre
-
-This series of commands evaluates the total magnetization along z, the norm of
-the total magnetization, and the magnetic temperature. Three variables are
-assigned to those quantities. The thermo and thermo_style commands print them
-every 10 timesteps.
-
-[Output info:]
-
-The array values are "intensive".  The array values will be in
-metal units ("units"_units.html).
-
-[Restrictions:]
-
-The {spin} compute is part of the SPIN package.  This compute is only
-enabled if LAMMPS was built with this package.  See the "Build
-package"_Build_package.html doc page for more info.  The atom_style
-has to be "spin" for this compute to be valid.
-
-[Related commands:] none
-
-[Default:] none
-
-:line
-
-:link(Nurdin1)
-[(Nurdin)] Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000)
-
diff --git a/doc/txt/fix_ave_atom.txt b/doc/txt/fix_ave_atom.txt
index 10deaf64cd..596f9ee46c 100644
--- a/doc/txt/fix_ave_atom.txt
+++ b/doc/txt/fix_ave_atom.txt
@@ -80,7 +80,7 @@ command creates a per-atom array with 6 columns:
 
 compute my_stress all stress/atom NULL
 fix 1 all ave/atom 10 20 1000 c_my_stress\[*\]
-fix 1 all ave/atom 10 20 1000 c_my_stress\[1\] c_my_stress\[1\] &
+fix 1 all ave/atom 10 20 1000 c_my_stress\[1\] c_my_stress\[2\] &
                               c_my_stress\[3\] c_my_stress\[4\] &
                               c_my_stress\[5\] c_my_stress\[6\] :pre
 
diff --git a/doc/txt/fix_precession_spin.txt b/doc/txt/fix_precession_spin.txt
deleted file mode 100644
index 040a3086d3..0000000000
--- a/doc/txt/fix_precession_spin.txt
+++ /dev/null
@@ -1,116 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-fix precession/spin command :h3
-
-[Syntax:]
-
-fix ID group precession/spin style args :pre
-
-ID, group are documented in "fix"_fix.html command :ulb,l
-precession/spin = style name of this fix command :l
-style = {zeeman} or {anisotropy} or {cubic} :l
-  {zeeman} args = H x y z
-    H = intensity of the magnetic field (in Tesla)
-    x y z = vector direction of the field
-  {anisotropy} args = K x y z
-    K = intensity of the magnetic anisotropy (in eV)
-    x y z = vector direction of the anisotropy :pre
-  {cubic} args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z
-    K1 and K2c = intensity of the magnetic anisotropy (in eV)
-    n1x to n3z = three direction vectors of the cubic anisotropy :pre
-:ule
-
-[Examples:]
-
-fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0
-fix 1 3 precession/spin anisotropy 0.001 0.0 0.0 1.0
-fix 1 iron precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
-fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 anisotropy 0.001 0.0 0.0 1.0 :pre
-
-[Description:]
-
-This fix applies a precession torque to each magnetic spin in the group.
-
-Style {zeeman} is used for the simulation of the interaction
-between the magnetic spins in the defined group and an external
-magnetic field:
-
-:c,image(Eqs/force_spin_zeeman.jpg)
-
-with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T
-in metal units).
-
-Style {anisotropy} is used to simulate an easy axis or an easy plane
-for the magnetic spins in the defined group:
-
-:c,image(Eqs/force_spin_aniso.jpg)
-
-with n defining the direction of the anisotropy, and K (in eV) its intensity.
-If K>0, an easy axis is defined, and if K<0, an easy plane is defined.
-
-Style {cubic} is used to simulate a cubic anisotropy, with three
-possible easy axis for the magnetic spins in the defined group:
-
-:c,image(Eqs/fix_spin_cubic.jpg)
-
-with K1 and K2c (in eV) the intensity coefficients and
-n1, n2 and n3 defining the three anisotropic directions
-defined by the command (from n1x to n3z).
-For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an
-iron type anisotropy (easy axis along the (001)-type cube
-edges), and K1 > 0 defines a nickel type anisotropy (easy axis
-along the (111)-type cube diagonals).
-K2^c > 0 also defines easy axis along the (111)-type cube
-diagonals.
-See chapter 2 of "(Skomski)"_#Skomski1 for more details on cubic
-anisotropies.
-
-In all cases, the choice of (x y z) only imposes the vector
-directions for the forces. Only the direction of the vector is
-important; it's length is ignored (the entered vectors are
-normalized).
-
-Those styles can be combined within one single command line.
-
-:line
-
-[Restart, fix_modify, output, run start/stop, minimize info:]
-
-By default, the energy associated to this fix is not added to the potential
-energy of the system.
-The "fix_modify"_fix_modify.html {energy} option is supported by this fix
-to add this magnetic potential energy to the potential energy of the system,
-
-fix             1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix_modify      1 energy yes :pre
-
-This fix computes a global scalar which can be accessed by various
-"output commands"_Howto_output.html.
-
-No information about this fix is written to "binary restart
-files"_restart.html.
-
-[Restrictions:]
-
-The {precession/spin} style is part of the SPIN package.  This style
-is only enabled if LAMMPS was built with this package, and if the
-atom_style "spin" was declared.  See the "Build
-package"_Build_package.html doc page for more info.
-
-[Related commands:]
-
-"atom_style spin"_atom_style.html
-
-[Default:] none
-
-:line
-
-:link(Skomski1)
-[(Skomski)] Skomski, R. (2008). Simple models of magnetism.
-Oxford University Press.
diff --git a/doc/txt/package.txt b/doc/txt/package.txt
deleted file mode 100644
index 4ecb5d96d0..0000000000
--- a/doc/txt/package.txt
+++ /dev/null
@@ -1,660 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-package command :h3
-
-[Syntax:]
-
-package style args :pre
-
-style = {gpu} or {intel} or {kokkos} or {omp} :ulb,l
-args = arguments specific to the style :l
-  {gpu} args = Ngpu keyword value ...
-    Ngpu = # of GPUs per node
-    zero or more keyword/value pairs may be appended
-    keywords = {neigh} or {newton} or {binsize} or {split} or {gpuID} or {tpa} or {device} or {blocksize}
-      {neigh} value = {yes} or {no}
-        yes = neighbor list build on GPU (default)
-        no = neighbor list build on CPU
-      {newton} = {off} or {on}
-        off = set Newton pairwise flag off (default and required)
-        on = set Newton pairwise flag on (currently not allowed)
-      {binsize} value = size
-        size = bin size for neighbor list construction (distance units)
-      {split} = fraction
-        fraction = fraction of atoms assigned to GPU (default = 1.0)
-      {gpuID} values = first last
-        first = ID of first GPU to be used on each node
-        last = ID of last GPU to be used on each node
-      {tpa} value = Nthreads
-        Nthreads = # of GPU threads used per atom
-      {device} value = device_type or platform_id:device_type or platform_id:custom,val1,val2,val3,..,val13
-        platform_id = numerical OpenCL platform id (default: -1)
-        device_type = {kepler} or {fermi} or {cypress} or {intel} or {phi} or {generic} or {custom}
-        val1,val2,... = custom OpenCL tune parameters (see below for details)
-      {blocksize} value = size
-        size = thread block size for pair force computation
-  {intel} args = NPhi keyword value ...
-    Nphi = # of co-processors per node
-    zero or more keyword/value pairs may be appended
-    keywords = {mode} or {omp} or {lrt} or {balance} or {ghost} or {tpc} or {tptask} or {no_affinity}
-      {mode} value = {single} or {mixed} or {double}
-        single = perform force calculations in single precision
-        mixed = perform force calculations in mixed precision
-        double = perform force calculations in double precision
-      {omp} value = Nthreads
-        Nthreads = number of OpenMP threads to use on CPU (default = 0)
-      {lrt} value = {yes} or {no}
-        yes = use additional thread dedicated for some PPPM calculations
-        no = do not dedicate an extra thread for some PPPM calculations
-      {balance} value = split
-        split = fraction of work to offload to co-processor, -1 for dynamic
-      {ghost} value = {yes} or {no}
-        yes = include ghost atoms for offload
-        no = do not include ghost atoms for offload
-      {tpc} value = Ntpc
-        Ntpc = max number of co-processor threads per co-processor core (default = 4)
-      {tptask} value = Ntptask
-        Ntptask = max number of co-processor threads per MPI task (default = 240)
-      {no_affinity} values = none
-  {kokkos} args = keyword value ...
-    zero or more keyword/value pairs may be appended
-    keywords = {neigh} or {neigh/qeq} or {neigh/thread} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {cuda/aware}
-      {neigh} value = {full} or {half}
-        full = full neighbor list
-        half = half neighbor list built in thread-safe manner
-      {neigh/qeq} value = {full} or {half}
-        full = full neighbor list
-        half = half neighbor list built in thread-safe manner
-      {neigh/thread} value = {off} or {on}
-        off = thread only over atoms
-        on = thread over both atoms and neighbors
-      {newton} = {off} or {on}
-        off = set Newton pairwise and bonded flags off
-        on = set Newton pairwise and bonded flags on
-      {binsize} value = size
-        size = bin size for neighbor list construction (distance units)
-      {comm} value = {no} or {host} or {device}
-        use value for comm/exchange and comm/forward and comm/reverse
-      {comm/exchange} value = {no} or {host} or {device}
-      {comm/forward} value = {no} or {host} or {device}
-      {comm/reverse} value = {no} or {host} or {device}
-        no = perform communication pack/unpack in non-KOKKOS mode
-        host = perform pack/unpack on host (e.g. with OpenMP threading)
-        device = perform pack/unpack on device (e.g. on GPU)
-      {cuda/aware} = {off} or {on}
-        off = do not use CUDA-aware MPI
-        on = use CUDA-aware MPI (default)
-  {omp} args = Nthreads keyword value ...
-    Nthread = # of OpenMP threads to associate with each MPI process
-    zero or more keyword/value pairs may be appended
-    keywords = {neigh}
-      {neigh} value = {yes} or {no}
-        yes = threaded neighbor list build (default)
-        no = non-threaded neighbor list build :pre
-:ule
-
-[Examples:]
-
-package gpu 1
-package gpu 1 split 0.75
-package gpu 2 split -1.0
-package gpu 1 device kepler
-package gpu 1 device 2:generic
-package gpu 1 device custom,32,4,8,256,11,128,256,128,32,64,8,128,128
-package kokkos neigh half comm device
-package omp 0 neigh no
-package omp 4
-package intel 1
-package intel 2 omp 4 mode mixed balance 0.5 :pre
-
-[Description:]
-
-This command invokes package-specific settings for the various
-accelerator packages available in LAMMPS.  Currently the following
-packages use settings from this command: GPU, USER-INTEL, KOKKOS, and
-USER-OMP.
-
-If this command is specified in an input script, it must be near the
-top of the script, before the simulation box has been defined.  This
-is because it specifies settings that the accelerator packages use in
-their initialization, before a simulation is defined.
-
-This command can also be specified from the command-line when
-launching LAMMPS, using the "-pk" "command-line
-switch"_Run_options.html.  The syntax is exactly the same as when used
-in an input script.
-
-Note that all of the accelerator packages require the package command
-to be specified (except the OPT package), if the package is to be used
-in a simulation (LAMMPS can be built with an accelerator package
-without using it in a particular simulation).  However, in all cases,
-a default version of the command is typically invoked by other
-accelerator settings.
-
-The KOKKOS package requires a "-k on" "command-line
-switch"_Run_options.html respectively, which invokes a "package
-kokkos" command with default settings.
-
-For the GPU, USER-INTEL, and USER-OMP packages, if a "-sf gpu" or "-sf
-intel" or "-sf omp" "command-line switch"_Run_options.html is used to
-auto-append accelerator suffixes to various styles in the input
-script, then those switches also invoke a "package gpu", "package
-intel", or "package omp" command with default settings.
-
-NOTE: A package command for a particular style can be invoked multiple
-times when a simulation is setup, e.g. by the "-c on, -k on, -sf, and
--pk command-line switches"_Run_options.html, and by using this command
-in an input script.  Each time it is used all of the style options are
-set, either to default values or to specified settings.  I.e. settings
-from previous invocations do not persist across multiple invocations.
-
-See the "Speed packages"_Speed_packages.html doc page for more details
-about using the various accelerator packages for speeding up LAMMPS
-simulations.
-
-:line
-
-The {gpu} style invokes settings associated with the use of the GPU
-package.
-
-The {Ngpu} argument sets the number of GPUs per node.  There must be
-at least as many MPI tasks per node as GPUs, as set by the mpirun or
-mpiexec command.  If there are more MPI tasks (per node)
-than GPUs, multiple MPI tasks will share each GPU.
-
-Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.
-
-The {neigh} keyword specifies where neighbor lists for pair style
-computation will be built.  If {neigh} is {yes}, which is the default,
-neighbor list building is performed on the GPU.  If {neigh} is {no},
-neighbor list building is performed on the CPU.  GPU neighbor list
-building currently cannot be used with a triclinic box.  GPU neighbor
-lists are not compatible with commands that are not GPU-enabled.  When
-a non-GPU enabled command requires a neighbor list, it will also be
-built on the CPU.  In these cases, it will typically be more efficient
-to only use CPU neighbor list builds.
-
-The {newton} keyword sets the Newton flags for pairwise (not bonded)
-interactions to {off} or {on}, the same as the "newton"_newton.html
-command allows.  Currently, only an {off} value is allowed, since all
-the GPU package pair styles require this setting.  This means more
-computation is done, but less communication.  In the future a value of
-{on} may be allowed, so the {newton} keyword is included as an option
-for compatibility with the package command for other accelerator
-styles.  Note that the newton setting for bonded interactions is not
-affected by this keyword.
-
-The {binsize} keyword sets the size of bins used to bin atoms in
-neighbor list builds performed on the GPU, if {neigh} = {yes} is set.
-If {binsize} is set to 0.0 (the default), then bins = the size of the
-pairwise cutoff + neighbor skin distance.  This is 2x larger than the
-LAMMPS default used for neighbor list building on the CPU.  This will
-be close to optimal for the GPU, so you do not normally need to use
-this keyword.  Note that if you use a longer-than-usual pairwise
-cutoff, e.g. to allow for a smaller fraction of KSpace work with a
-"long-range Coulombic solver"_kspace_style.html because the GPU is
-faster at performing pairwise interactions, then it may be optimal to
-make the {binsize} smaller than the default.  For example, with a
-cutoff of 20*sigma in LJ "units"_units.html and a neighbor skin
-distance of sigma, a {binsize} = 5.25*sigma can be more efficient than
-the default.
-
-The {split} keyword can be used for load balancing force calculations
-between CPU and GPU cores in GPU-enabled pair styles. If 0 < {split} <
-1.0, a fixed fraction of particles is offloaded to the GPU while force
-calculation for the other particles occurs simultaneously on the CPU.
-If {split} < 0.0, the optimal fraction (based on CPU and GPU timings)
-is calculated every 25 timesteps, i.e. dynamic load-balancing across
-the CPU and GPU is performed.  If {split} = 1.0, all force
-calculations for GPU accelerated pair styles are performed on the GPU.
-In this case, other "hybrid"_pair_hybrid.html pair interactions,
-"bond"_bond_style.html, "angle"_angle_style.html,
-"dihedral"_dihedral_style.html, "improper"_improper_style.html, and
-"long-range"_kspace_style.html calculations can be performed on the
-CPU while the GPU is performing force calculations for the GPU-enabled
-pair style.  If all CPU force computations complete before the GPU
-completes, LAMMPS will block until the GPU has finished before
-continuing the timestep.
-
-As an example, if you have two GPUs per node and 8 CPU cores per node,
-and would like to run on 4 nodes (32 cores) with dynamic balancing of
-force calculation across CPU and GPU cores, you could specify
-
-mpirun -np 32 -sf gpu -in in.script    # launch command
-package gpu 2 split -1                 # input script command :pre
-
-In this case, all CPU cores and GPU devices on the nodes would be
-utilized.  Each GPU device would be shared by 4 CPU cores. The CPU
-cores would perform force calculations for some fraction of the
-particles at the same time the GPUs performed force calculation for
-the other particles.
-
-The {gpuID} keyword allows selection of which GPUs on each node will
-be used for a simulation.  The {first} and {last} values specify the
-GPU IDs to use (from 0 to Ngpu-1).  By default, first = 0 and last =
-Ngpu-1, so that all GPUs are used, assuming Ngpu is set to the number
-of physical GPUs.  If you only wish to use a subset, set Ngpu to a
-smaller number and first/last to a sub-range of the available GPUs.
-
-The {tpa} keyword sets the number of GPU thread per atom used to
-perform force calculations.  With a default value of 1, the number of
-threads will be chosen based on the pair style, however, the value can
-be set explicitly with this keyword to fine-tune performance.  For
-large cutoffs or with a small number of particles per GPU, increasing
-the value can improve performance. The number of threads per atom must
-be a power of 2 and currently cannot be greater than 32.
-
-The {device} keyword can be used to tune parameters optimized for a
-specific accelerator and platform when using OpenCL. OpenCL supports
-the concept of a [platform], which represents one or more devices that
-share the same driver (e.g. there would be a different platform for
-GPUs from different vendors or for CPU based accelerator support).
-In LAMMPS only one platform can be active at a time and by default
-the first platform with an accelerator is selected. This is equivalent
-to using a platform ID of -1. The platform ID is a number corresponding
-to the output of the ocl_get_devices tool. The platform ID is passed
-to the GPU library, by prefixing the {device} keyword with that number
-separated by a colon. For CUDA, the {device} keyword is ignored.
-Currently, the device tuning support is limited to NVIDIA Kepler, NVIDIA
-Fermi, AMD Cypress, Intel x86_64 CPU, Intel Xeon Phi, or a generic device.
-More devices may be added later.  The default device type can be
-specified when building LAMMPS with the GPU library, via setting a
-variable in the lib/gpu/Makefile that is used.
-
-In addition, a device type {custom} is available, which is followed by
-13 comma separated numbers, which allows to set those tweakable parameters
-from the package command. It can be combined with the (colon separated)
-platform id. The individual settings are:
-
-MEM_THREADS
-THREADS_PER_ATOM
-THREADS_PER_CHARGE
-BLOCK_PAIR
-MAX_SHARED_TYPES
-BLOCK_NBOR_BUILD
-BLOCK_BIO_PAIR
-BLOCK_ELLIPSE
-WARP_SIZE
-PPPM_BLOCK_1D
-BLOCK_CELL_2D
-BLOCK_CELL_ID
-MAX_BIO_SHARED_TYPES :ul
-
-The {blocksize} keyword allows you to tweak the number of threads used
-per thread block. This number should be a multiple of 32 (for GPUs)
-and its maximum depends on the specific GPU hardware. Typical choices
-are 64, 128, or 256. A larger block size increases occupancy of
-individual GPU cores, but reduces the total number of thread blocks,
-thus may lead to load imbalance.
-
-:line
-
-The {intel} style invokes settings associated with the use of the
-USER-INTEL package.  All of its settings, except the {omp} and {mode}
-keywords, are ignored if LAMMPS was not built with Xeon Phi
-co-processor support.  All of its settings, including the {omp} and
-{mode} keyword are applicable if LAMMPS was built with co-processor
-support.
-
-The {Nphi} argument sets the number of co-processors per node.
-This can be set to any value, including 0, if LAMMPS was not
-built with co-processor support.
-
-Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.
-
-The {omp} keyword determines the number of OpenMP threads allocated
-for each MPI task when any portion of the interactions computed by a
-USER-INTEL pair style are run on the CPU.  This can be the case even
-if LAMMPS was built with co-processor support; see the {balance}
-keyword discussion below.  If you are running with less MPI tasks/node
-than there are CPUs, it can be advantageous to use OpenMP threading on
-the CPUs.
-
-NOTE: The {omp} keyword has nothing to do with co-processor threads on
-the Xeon Phi; see the {tpc} and {tptask} keywords below for a
-discussion of co-processor threads.
-
-The {Nthread} value for the {omp} keyword sets the number of OpenMP
-threads allocated for each MPI task.  Setting {Nthread} = 0 (the
-default) instructs LAMMPS to use whatever value is the default for the
-given OpenMP environment. This is usually determined via the
-{OMP_NUM_THREADS} environment variable or the compiler runtime, which
-is usually a value of 1.
-
-For more details, including examples of how to set the OMP_NUM_THREADS
-environment variable, see the discussion of the {Nthreads} setting on
-this doc page for the "package omp" command.  Nthreads is a required
-argument for the USER-OMP package.  Its meaning is exactly the same
-for the USER-INTEL package.
-
-NOTE: If you build LAMMPS with both the USER-INTEL and USER-OMP
-packages, be aware that both packages allow setting of the {Nthreads}
-value via their package commands, but there is only a single global
-{Nthreads} value used by OpenMP.  Thus if both package commands are
-invoked, you should insure the two values are consistent.  If they are
-not, the last one invoked will take precedence, for both packages.
-Also note that if the "-sf hybrid intel omp command-line
-switch"_Run_options.html is used, it invokes a "package intel"
-command, followed by a "package omp" command, both with a setting of
-{Nthreads} = 0.
-
-The {mode} keyword determines the precision mode to use for
-computing pair style forces, either on the CPU or on the co-processor,
-when using a USER-INTEL supported "pair style"_pair_style.html.  It
-can take a value of {single}, {mixed} which is the default, or
-{double}.  {Single} means single precision is used for the entire
-force calculation.  {Mixed} means forces between a pair of atoms are
-computed in single precision, but accumulated and stored in double
-precision, including storage of forces, torques, energies, and virial
-quantities.  {Double} means double precision is used for the entire
-force calculation.
-
-The {lrt} keyword can be used to enable "Long Range Thread (LRT)"
-mode. It can take a value of {yes} to enable and {no} to disable.
-LRT mode generates an extra thread (in addition to any OpenMP threads
-specified with the OMP_NUM_THREADS environment variable or the {omp}
-keyword). The extra thread is dedicated for performing part of the
-"PPPM solver"_kspace_style.html computations and communications. This
-can improve parallel performance on processors supporting
-Simultaneous Multithreading (SMT) such as Hyper-Threading (HT) on Intel
-processors. In this mode, one additional thread is generated per MPI
-process. LAMMPS will generate a warning in the case that more threads
-are used than available in SMT hardware on a node. If the PPPM solver
-from the USER-INTEL package is not used, then the LRT setting is
-ignored and no extra threads are generated. Enabling LRT will replace
-the "run_style"_run_style.html with the {verlet/lrt/intel} style that
-is identical to the default {verlet} style aside from supporting the
-LRT feature. This feature requires setting the pre-processor flag
--DLMP_INTEL_USELRT in the makefile when compiling LAMMPS.
-
-The {balance} keyword sets the fraction of "pair
-style"_pair_style.html work offloaded to the co-processor for split
-values between 0.0 and 1.0 inclusive.  While this fraction of work is
-running on the co-processor, other calculations will run on the host,
-including neighbor and pair calculations that are not offloaded, as
-well as angle, bond, dihedral, kspace, and some MPI communications.
-If {split} is set to -1, the fraction of work is dynamically adjusted
-automatically throughout the run.  This typically give performance
-within 5 to 10 percent of the optimal fixed fraction.
-
-The {ghost} keyword determines whether or not ghost atoms, i.e. atoms
-at the boundaries of processor sub-domains, are offloaded for neighbor
-and force calculations.  When the value = "no", ghost atoms are not
-offloaded.  This option can reduce the amount of data transfer with
-the co-processor and can also overlap MPI communication of forces with
-computation on the co-processor when the "newton pair"_newton.html
-setting is "on".  When the value = "yes", ghost atoms are offloaded.
-In some cases this can provide better performance, especially if the
-{balance} fraction is high.
-
-The {tpc} keyword sets the max # of co-processor threads {Ntpc} that
-will run on each core of the co-processor.  The default value = 4,
-which is the number of hardware threads per core supported by the
-current generation Xeon Phi chips.
-
-The {tptask} keyword sets the max # of co-processor threads (Ntptask}
-assigned to each MPI task.  The default value = 240, which is the
-total # of threads an entire current generation Xeon Phi chip can run
-(240 = 60 cores * 4 threads/core).  This means each MPI task assigned
-to the Phi will enough threads for the chip to run the max allowed,
-even if only 1 MPI task is assigned.  If 8 MPI tasks are assigned to
-the Phi, each will run with 30 threads.  If you wish to limit the
-number of threads per MPI task, set {tptask} to a smaller value.
-E.g. for {tptask} = 16, if 8 MPI tasks are assigned, each will run
-with 16 threads, for a total of 128.
-
-Note that the default settings for {tpc} and {tptask} are fine for
-most problems, regardless of how many MPI tasks you assign to a Phi.
-
-The {no_affinity} keyword will turn off automatic setting of core
-affinity for MPI tasks and OpenMP threads on the host when using
-offload to a co-processor. Affinity settings are used when possible
-to prevent MPI tasks and OpenMP threads from being on separate NUMA
-domains and to prevent offload threads from interfering with other
-processes/threads used for LAMMPS.
-
-:line
-
-The {kokkos} style invokes settings associated with the use of the
-KOKKOS package.
-
-All of the settings are optional keyword/value pairs. Each has a default
-value as listed below.
-
-The {neigh} keyword determines how neighbor lists are built. A value of
-{half} uses a thread-safe variant of half-neighbor lists, the same as
-used by most pair styles in LAMMPS, which is the default when running on
-CPUs (i.e. the Kokkos CUDA back end is not enabled).
-
-A value of {full} uses a full neighbor lists and is the default when
-running on GPUs. This performs twice as much computation as the {half}
-option, however that is often a win because it is thread-safe and
-doesn't require atomic operations in the calculation of pair forces. For
-that reason, {full} is the default setting for GPUs. However, when
-running on CPUs, a {half} neighbor list is the default because it are
-often faster, just as it is for non-accelerated pair styles. Similarly,
-the {neigh/qeq} keyword determines how neighbor lists are built for "fix
-qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of
-{neigh/qeq} will match {neigh}.
-
-If the {neigh/thread} keyword is set to {off}, then the KOKKOS package
-threads only over atoms. However, for small systems, this may not expose
-enough parallelism to keep a GPU busy. When this keyword is set to {on},
-the KOKKOS package threads over both atoms and neighbors of atoms. When
-using {neigh/thread} {on}, a full neighbor list must also be used. Using
-{neigh/thread} {on} may be slower for large systems, so this this option
-is turned on by default only when there are 16K atoms or less owned by
-an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled
-potentials support this keyword yet, and only thread over atoms. Many
-simple pair-wise potentials such as Lennard-Jones do support threading
-over both atoms and neighbors.
-
-The {newton} keyword sets the Newton flags for pairwise and bonded
-interactions to {off} or {on}, the same as the "newton"_newton.html
-command allows. The default for GPUs is {off} because this will almost
-always give better performance for the KOKKOS package. This means more
-computation is done, but less communication. However, when running on
-CPUs a value of {on} is the default since it can often be faster, just
-as it is for non-accelerated pair styles
-
-The {binsize} keyword sets the size of bins used to bin atoms in
-neighbor list builds. The same value can be set by the "neigh_modify
-binsize"_neigh_modify.html command. Making it an option in the package
-kokkos command allows it to be set from the command line. The default
-value for CPUs is 0.0, which means the LAMMPS default will be used,
-which is bins = 1/2 the size of the pairwise cutoff + neighbor skin
-distance. This is fine when neighbor lists are built on the CPU. For GPU
-builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin
-is often faster, which is the default. Note that if you use a
-longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction
-of KSpace work with a "long-range Coulombic solver"_kspace_style.html
-because the GPU is faster at performing pairwise interactions, then this
-rule of thumb may give too large a binsize and the default should be
-overridden with a smaller value.
-
-The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse}
-keywords determine whether the host or device performs the packing and
-unpacking of data when communicating per-atom data between processors.
-"Exchange" communication happens only on timesteps that neighbor lists
-are rebuilt. The data is only for atoms that migrate to new processors.
-"Forward" communication happens every timestep. "Reverse" communication
-happens every timestep if the {newton} option is on. The data is for
-atom coordinates and any other atom properties that needs to be updated
-for ghost atoms owned by each processor.
-
-The {comm} keyword is simply a short-cut to set the same value for both
-the {comm/exchange} and {comm/forward} and {comm/reverse} keywords.
-
-The value options for all 3 keywords are {no} or {host} or {device}. A
-value of {no} means to use the standard non-KOKKOS method of
-packing/unpacking data for the communication. A value of {host} means to
-use the host, typically a multi-core CPU, and perform the
-packing/unpacking in parallel with threads. A value of {device} means to
-use the device, typically a GPU, to perform the packing/unpacking
-operation.
-
-The optimal choice for these keywords depends on the input script and
-the hardware used. The {no} value is useful for verifying that the
-Kokkos-based {host} and {device} values are working correctly. It is the
-default when running on CPUs since it is usually the fastest.
-
-When running on CPUs or Xeon Phi, the {host} and {device} values work
-identically. When using GPUs, the {device} value is the default since it
-will typically be optimal if all of your styles used in your input
-script are supported by the KOKKOS package. In this case data can stay
-on the GPU for many timesteps without being moved between the host and
-GPU, if you use the {device} value. If your script uses styles (e.g.
-fixes) which are not yet supported by the KOKKOS package, then data has
-to be move between the host and device anyway, so it is typically faster
-to let the host handle communication, by using the {host} value. Using
-{host} instead of {no} will enable use of multiple threads to
-pack/unpack communicated data. When running small systems on a GPU,
-performing the exchange pack/unpack on the host CPU can give speedup
-since it reduces the number of CUDA kernel launches.
-
-The {cuda/aware} keyword chooses whether CUDA-aware MPI will be used. When
-this keyword is set to {on}, buffers in GPU memory are passed directly
-through MPI send/receive calls. This reduces overhead of first copying
-the data to the host CPU. However CUDA-aware MPI is not supported on all
-systems, which can lead to segmentation faults and would require using a
-value of {off}. If LAMMPS can safely detect that CUDA-aware MPI is not
-available (currently only possible with OpenMPI v2.0.0 or later), then
-the {cuda/aware} keyword is automatically set to {off} by default. When
-the {cuda/aware} keyword is set to {off} while any of the {comm}
-keywords are set to {device}, the value for these {comm} keywords will
-be automatically changed to {host}. This setting has no effect if not
-running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later
-versions), Mvapich2 1.9 (or later) when the "MV2_USE_CUDA" environment
-variable is set to "1", CrayMPI, and IBM Spectrum MPI when the "-gpu"
-flag is used.
-
-:line
-
-The {omp} style invokes settings associated with the use of the
-USER-OMP package.
-
-The {Nthread} argument sets the number of OpenMP threads allocated for
-each MPI task.  For example, if your system has nodes with dual
-quad-core processors, it has a total of 8 cores per node.  You could
-use two MPI tasks per node (e.g. using the -ppn option of the mpirun
-command in MPICH or -npernode in OpenMPI), and set {Nthreads} = 4.
-This would use all 8 cores on each node.  Note that the product of MPI
-tasks * threads/task should not exceed the physical number of cores
-(on a node), otherwise performance will suffer.
-
-Setting {Nthread} = 0 instructs LAMMPS to use whatever value is the
-default for the given OpenMP environment. This is usually determined
-via the {OMP_NUM_THREADS} environment variable or the compiler
-runtime.  Note that in most cases the default for OpenMP capable
-compilers is to use one thread for each available CPU core when
-{OMP_NUM_THREADS} is not explicitly set, which can lead to poor
-performance.
-
-Here are examples of how to set the environment variable when
-launching LAMMPS:
-
-env OMP_NUM_THREADS=4 lmp_machine -sf omp -in in.script
-env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script
-mpirun -x OMP_NUM_THREADS=2 -np 2 lmp_machine -sf omp -in in.script :pre
-
-or you can set it permanently in your shell's start-up script.
-All three of these examples use a total of 4 CPU cores.
-
-Note that different MPI implementations have different ways of passing
-the OMP_NUM_THREADS environment variable to all MPI processes.  The
-2nd example line above is for MPICH; the 3rd example line with -x is
-for OpenMPI.  Check your MPI documentation for additional details.
-
-What combination of threads and MPI tasks gives the best performance
-is difficult to predict and can depend on many components of your
-input.  Not all features of LAMMPS support OpenMP threading via the
-USER-OMP package and the parallel efficiency can be very different,
-too.
-
-Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.
-
-The {neigh} keyword specifies whether neighbor list building will be
-multi-threaded in addition to force calculations.  If {neigh} is set
-to {no} then neighbor list calculation is performed only by MPI tasks
-with no OpenMP threading.  If {mode} is {yes} (the default), a
-multi-threaded neighbor list build is used.  Using {neigh} = {yes} is
-almost always faster and should produce identical neighbor lists at the
-expense of using more memory.  Specifically, neighbor list pages are
-allocated for all threads at the same time and each thread works
-within its own pages.
-
-:line
-
-[Restrictions:]
-
-This command cannot be used after the simulation box is defined by a
-"read_data"_read_data.html or "create_box"_create_box.html command.
-
-The gpu style of this command can only be invoked if LAMMPS was built
-with the GPU package.  See the "Build package"_Build_package.html doc
-page for more info.
-
-The intel style of this command can only be invoked if LAMMPS was
-built with the USER-INTEL package.  See the "Build
-package"_Build_package.html doc page for more info.
-
-The kk style of this command can only be invoked if LAMMPS was built
-with the KOKKOS package.  See the "Build package"_Build_package.html
-doc page for more info.
-
-The omp style of this command can only be invoked if LAMMPS was built
-with the USER-OMP package.  See the "Build package"_Build_package.html
-doc page for more info.
-
-[Related commands:]
-
-"suffix"_suffix.html, "-pk command-line switch"_Run_options.html
-
-[Default:]
-
-For the GPU package, the default is Ngpu = 1 and the option defaults
-are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0
-to Ngpu-1, tpa = 1, and device = not used.  These settings are made
-automatically if the "-sf gpu" "command-line switch"_Run_options.html
-is used.  If it is not used, you must invoke the package gpu command
-in your input script or via the "-pk gpu" "command-line
-switch"_Run_options.html.
-
-For the USER-INTEL package, the default is Nphi = 1 and the option
-defaults are omp = 0, mode = mixed, lrt = no, balance = -1, tpc = 4,
-tptask = 240.  The default ghost option is determined by the pair
-style being used.  This value is output to the screen in the offload
-report at the end of each run.  Note that all of these settings,
-except "omp" and "mode", are ignored if LAMMPS was not built with Xeon
-Phi co-processor support.  These settings are made automatically if the
-"-sf intel" "command-line switch"_Run_options.html is used.  If it is
-not used, you must invoke the package intel command in your input
-script or via the "-pk intel" "command-line
-switch"_Run_options.html.
-
-For the KOKKOS package, the option defaults for GPUs are neigh = full,
-neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default
-value, comm = device, cuda/aware = on. When LAMMPS can safely detect
-that CUDA-aware MPI is not available, the default value of cuda/aware
-becomes "off". For CPUs or Xeon Phis, the option defaults are neigh =
-half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The
-option neigh/thread = on when there are 16K atoms or less on an MPI
-rank, otherwise it is "off". These settings are made automatically by
-the required "-k on" "command-line switch"_Run_options.html. You can
-change them by using the package kokkos command in your input script or
-via the "-pk kokkos command-line switch"_Run_options.html.
-
-For the OMP package, the default is Nthreads = 0 and the option
-defaults are neigh = yes.  These settings are made automatically if
-the "-sf omp" "command-line switch"_Run_options.html is used.  If it
-is not used, you must invoke the package omp command in your input
-script or via the "-pk omp" "command-line switch"_Run_options.html.
diff --git a/doc/txt/pair_agni.txt b/doc/txt/pair_agni.txt
index 8cb1bf34e4..aae9c161ca 100644
--- a/doc/txt/pair_agni.txt
+++ b/doc/txt/pair_agni.txt
@@ -97,8 +97,11 @@ This pair style can only be used via the {pair} keyword of the
 [Restrictions:]
 
 Currently, only elemental systems are implemented. Also, the method
-only provides access to the forces and not energies or
-stresses. However, one can access the energy via thermodynamic
+only provides access to the forces and not energies or stresses.
+The lack of potential energy data makes this pair style incompatible with
+several of the "minimizer algorthms"_min_style.html like {cg} or {sd}.
+It should work with damped dynamics based minimizers like {fire} or
+{quickmin}.  However, one can access the energy via thermodynamic
 integration of the forces as discussed in
 "(Botu3)"_#Botu2016construct.  This pair style is part of the
 USER-MISC package. It is only enabled if LAMMPS was built with that
diff --git a/doc/txt/pair_meamc.txt b/doc/txt/pair_meamc.txt
index 7c42e9d2f2..2831600e08 100644
--- a/doc/txt/pair_meamc.txt
+++ b/doc/txt/pair_meamc.txt
@@ -139,6 +139,8 @@ potential parameters:
 
 lat      = lattice structure of reference configuration
 z        = number of nearest neighbors in the reference structure
+             This field is only read for compatibility, the correct
+             value is inferred from the lattice structure
 ielement = atomic number
 atwt     = atomic weight
 alat     = lattice constant of reference structure
diff --git a/doc/txt/pair_spin_exchange.txt b/doc/txt/pair_spin_exchange.txt
deleted file mode 100644
index 76a6d508d2..0000000000
--- a/doc/txt/pair_spin_exchange.txt
+++ /dev/null
@@ -1,98 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-pair_style spin/exchange command :h3
-
-[Syntax:]
-
-pair_style spin/exchange cutoff :pre
-
-cutoff = global cutoff pair (distance in metal units) :ulb,l
-
-:ule
-
-[Examples:]
-
-pair_style spin/exchange 4.0
-pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885
-pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre
-
-[Description:]
-
-Style {spin/exchange} computes the exchange interaction between
-pairs of magnetic spins:
-
-:c,image(Eqs/pair_spin_exchange_interaction.jpg)
-
-where si and sj are two neighboring magnetic spins of two particles,
-rij = ri - rj is the inter-atomic distance between the two particles,
-and J(rij) is a function defining the intensity and the sign of the exchange
-interaction for different neighboring shells. This function is defined as:
-
-:c,image(Eqs/pair_spin_exchange_function.jpg)
-
-where a, b and d are the three constant coefficients defined in the associated
-"pair_coeff" command (see below for more explanations).
-
-The coefficients a, b, and d need to be fitted so that the function above matches with
-the value of the exchange interaction for the N neighbor shells taken into account.
-Examples and more explanations about this function and its parameterization are reported
-in "(Tranchida)"_#Tranchida3.
-
-From this exchange interaction, each spin i will be submitted
-to a magnetic torque omega, and its associated atom can be submitted to a
-force F for spin-lattice calculations (see "fix_nve_spin"_fix_nve_spin.html),
-such as:
-
-:c,image(Eqs/pair_spin_exchange_forces.jpg)
-
-with h the Planck constant (in metal units), and eij = (ri - rj)/|ri-rj| the unit
-vector between sites i and j.
-
-More details about the derivation of these torques/forces are reported in
-"(Tranchida)"_#Tranchida3.
-
-For the {spin/exchange} pair style, the following coefficients must be defined
-for each pair of atoms types via the "pair_coeff"_pair_coeff.html command as in
-the examples above, or in the data file or restart files read by the
-"read_data"_read_data.html or "read_restart"_read_restart.html commands, and
-set in the following order:
-
-rc (distance units)
-a  (energy units)
-b  (adim parameter)
-d  (distance units) :ul
-
-Note that rc is the radius cutoff of the considered exchange interaction,
-and a, b and d are the three coefficients performing the parameterization
-of the function J(rij) defined above.
-
-None of those coefficients is optional. If not specified, the
-{spin/exchange} pair style cannot be used.
-
-:line
-
-[Restrictions:]
-
-All the {pair/spin} styles are part of the SPIN package.  These styles
-are only enabled if LAMMPS was built with this package, and if the
-atom_style "spin" was declared.  See the "Build
-package"_Build_package.html doc page for more info.
-
-[Related commands:]
-
-"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html,
-"pair_eam"_pair_eam.html,
-
-[Default:] none
-
-:line
-
-:link(Tranchida3)
-[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
-Journal of Computational Physics, 372, 406-425, (2018).
diff --git a/doc/txt/pair_spin_neel.txt b/doc/txt/pair_spin_neel.txt
deleted file mode 100644
index b255f23a09..0000000000
--- a/doc/txt/pair_spin_neel.txt
+++ /dev/null
@@ -1,83 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-pair_style spin/neel command :h3
-
-[Syntax:]
-
-pair_style spin/neel cutoff :pre
-
-cutoff = global cutoff pair (distance in metal units) :ulb,l
-
-:ule
-
-[Examples:]
-
-pair_style spin/neel 4.0
-pair_coeff * * neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
-pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0 :pre
-
-[Description:]
-
-Style {spin/neel} computes the Neel pair anisotropy model
-between pairs of magnetic spins:
-
-:c,image(Eqs/pair_spin_neel_interaction.jpg)
-
-where si and sj are two neighboring magnetic spins of two particles,
-rij = ri - rj is the inter-atomic distance between the two particles,
-eij = (ri - rj)/|ri-rj| is their normalized separation vector and g1,
-q1 and q2 are three functions defining the intensity of the dipolar
-and quadrupolar contributions, with:
-
-:c,image(Eqs/pair_spin_neel_functions.jpg)
-
-With the functions g(rij) and q(rij) defined and fitted according to
-the same Bethe-Slater function used to fit the exchange interaction:
-
-:c,image(Eqs/pair_spin_exchange_function.jpg)
-
-where a, b and d are the three constant coefficients defined in the
-associated "pair_coeff" command.
-
-The coefficients a, b, and d need to be fitted so that the function
-above matches with the values of the magneto-elastic constant of the
-materials at stake.
-
-Examples and more explanations about this function and its
-parameterization are reported in "(Tranchida)"_#Tranchida6. More
-examples of parameterization will be provided in future work.
-
-From this DM interaction, each spin i will be submitted to a magnetic
-torque omega and its associated atom to a force F (for spin-lattice
-calculations only).
-
-More details about the derivation of these torques/forces are reported
-in "(Tranchida)"_#Tranchida6.
-
-:line
-
-[Restrictions:]
-
-All the {pair/spin} styles are part of the SPIN package.  These styles
-are only enabled if LAMMPS was built with this package, and if the
-atom_style "spin" was declared.  See the "Build
-package"_Build_package.html doc page for more info.
-
-[Related commands:]
-
-"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html,
-"pair_eam"_pair_eam.html,
-
-[Default:] none
-
-:line
-
-:link(Tranchida6)
-[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
-Journal of Computational Physics, 372, 406-425, (2018).
diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py
index 70a96e1614..3e16963f01 100644
--- a/doc/utils/sphinx-config/conf.py
+++ b/doc/utils/sphinx-config/conf.py
@@ -20,6 +20,7 @@ import os
 # add these directories to sys.path here. If the directory is relative to the
 # documentation root, use os.path.abspath to make it absolute, like shown here.
 #sys.path.insert(0, os.path.abspath('.'))
+sys.path.append(os.path.join(os.path.dirname(__file__), '../../src/_ext'))
 
 # -- General configuration ------------------------------------------------
 
@@ -30,7 +31,10 @@ import os
 # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
 # ones.
 extensions = [
-    'sphinx.ext.mathjax', 'sphinx.ext.imgmath'
+    'sphinx.ext.mathjax',
+    'sphinx.ext.imgmath',
+    'sphinx.ext.autodoc',
+    'table_from_list',
 ]
 # 2017-12-07: commented out, since this package is broken with Sphinx 16.x
 #             yet we can no longer use Sphinx 15.x, since that breaks with
@@ -323,3 +327,5 @@ import LAMMPSLexer
 from sphinx.highlighting import lexers
 
 lexers['LAMMPS'] = LAMMPSLexer.LAMMPSLexer(startinline=True)
+
+sys.path.append(os.path.join(os.path.dirname(__file__), '../../../python'))
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 040c54c88b..3182c8605e 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -213,6 +213,7 @@ Berne
 Bertotti
 Bessarab
 Beutler
+Bext
 bgq
 Bh
 Biersack
@@ -1042,6 +1043,7 @@ Gunsteren
 Gunzenmuller
 Guo
 gw
+gyromagnetic
 gz
 gzipped
 Haak
@@ -1061,6 +1063,7 @@ Haswell
 Haugk
 Hayoun
 Hayre
+hbar
 hbcut
 hbn
 hbnewflag
@@ -1403,6 +1406,7 @@ Lammps
 LAMMPS
 lammpsplot
 Lamoureux
+Lande
 Landron
 langevin
 Langevin
@@ -1775,6 +1779,7 @@ mtk
 Mtotal
 muB
 Muccioli
+mui
 Mukherjee
 Mulders
 multi
@@ -2074,7 +2079,9 @@ Ouyang
 overlayed
 Ovito
 oxdna
+oxrna
 oxDNA
+oxRNA
 padua
 Padua
 palegoldenrod
diff --git a/examples/SPIN/README b/examples/SPIN/README
index 5ad252e7f2..affb1237f8 100644
--- a/examples/SPIN/README
+++ b/examples/SPIN/README
@@ -1,20 +1,24 @@
 This directory contains examples and applications of the SPIN package
 =====================================================================
 
+- the benchmark directory provides comparison between LAMMPS
+  results and a series of simple test problems (coded as python
+  scripts).
+
 - the iron, cobalt_hcp, cobalt_fcc and nickel directories provide 
-examples of spin-lattice calculations.
+  examples of spin-lattice calculations.
 
 - the bfo repository provides an example of spin dynamics calculation
-performed on a fixed lattice, and applied to the multiferroic 
-material bismuth-oxide. 
+  performed on a fixed lattice, and applied to the multiferroic 
+  material bismuth-oxide. 
 
 - the read_restart directory provides examples allowing to write or 
-read data files, and restart magneto-mechanical simulations.  
+  read data files, and restart magneto-mechanical simulations.  
 
 - vizualization of the dump files can be achieved using Ovito or 
-VMD. See the vmd repository for help vizualizing results with VMD. 
+  VMD. See the vmd repository for help vizualizing results with VMD. 
 
 ** Note, the aim of this repository is mainly to provide users with
 examples. Better values and tuning of the magnetic and mechanical 
-interactions can be achieved for more accurate materials 
+interactions can (have to...) be achieved for more accurate materials 
 simulations. **
diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo
index 2cd9200121..b97f7e2d61 100644
--- a/examples/SPIN/bfo/in.spin.bfo
+++ b/examples/SPIN/bfo/in.spin.bfo
@@ -1,9 +1,7 @@
 # layer sc iron atoms (in the [001] plane) in bismuth oxide 
 
-clear 
 units 		metal
 atom_style 	spin
-
 dimension 	3
 boundary 	p p f
 
@@ -18,7 +16,6 @@ create_atoms 	1 box
 # setting mass, mag. moments, and interactions for bfo
 
 mass		1 1.0
-
 set 		group all spin/random 11 2.50
 
 #pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
@@ -51,6 +48,6 @@ thermo_style    custom step time v_magnorm pe ke v_emag temp etotal
 thermo          10
 
 compute outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+dump 		1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		2000
+run 		500
diff --git a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1
deleted file mode 100644
index 8e9eb82d1f..0000000000
--- a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1
+++ /dev/null
@@ -1,212 +0,0 @@
-LAMMPS (11 May 2018)
-# layer sc iron atoms (in the [001] plane) in bismuth oxide
-
-clear
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p f
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	sc 3.96
-Lattice spacing in x,y,z = 3.96 3.96 3.96
-region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
-  1 by 1 by 1 MPI processor grid
-create_atoms 	1 box
-Created 5780 atoms
-  Time spent = 0.0013566 secs
-
-# setting mass, mag. moments, and interactions for bfo
-
-mass		1 1.0
-
-set 		group all spin/random 11 2.50
-  5780 settings made for spin/random
-
-pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
-pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
-pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.1 21
-fix 		3 all nve/spin lattice no
-
-timestep	0.0002
-
-compute 	out_mag	 all compute/spin
-compute 	out_pe	 all pe
-compute 	out_ke	 all ke
-compute 	out_temp all temp
-
-variable 	magz	 equal c_out_mag[3]
-variable 	magnorm	 equal c_out_mag[4]
-variable 	emag	 equal c_out_mag[5]
-variable 	tmag	 equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo          50
-
-compute outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		5000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.1
-  ghost atom cutoff = 6.1
-  binsize = 3.05, bins = 45 45 7
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair spin/magelec, perpetual, copy from (1)
-      attributes: full, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 7.272 | 7.272 | 7.272 Mbytes
-Step Time v_magnorm v_emag Temp TotEng 
-       0            0  0.010071723  -0.13298298            0  -0.12034311 
-      50         0.01 0.0098643821   -1.3898985            0   -1.3772103 
-     100         0.02 0.0096526211   -2.6381677            0   -2.6254222 
-     150         0.03 0.0094342235   -3.8784006            0   -3.8656019 
-     200         0.04 0.0092074832    -5.111441            0   -5.0986001 
-     250         0.05 0.0089713115   -6.3380611            0   -6.3251904 
-     300         0.06 0.0087256081   -7.5587787            0   -7.5458894 
-     350         0.07 0.0084715548   -8.7738491            0   -8.7609521 
-     400         0.08  0.008211486   -9.9833855            0   -9.9704932 
-     450         0.09 0.0079483243    -11.18751            0   -11.174637 
-     500          0.1 0.0076849713   -12.386462            0    -12.37362 
-     550         0.11  0.007424064   -13.580633            0   -13.567832 
-     600         0.12 0.0071680699   -14.770519            0   -14.757759 
-     650         0.13 0.0069192726   -15.956579            0   -15.943853 
-     700         0.14 0.0066793495   -17.139049            0   -17.126343 
-     750         0.15 0.0064488038   -18.317803            0   -18.305099 
-     800         0.16 0.0062267571   -19.492336            0   -19.479616 
-     850         0.17 0.0060112235   -20.661925            0   -20.649176 
-     900         0.18 0.0057995251   -21.825931            0   -21.813141 
-     950         0.19 0.0055886511    -22.98413            0   -22.971297 
-    1000          0.2 0.0053757923   -24.136967            0   -24.124095 
-    1050         0.21 0.0051592263   -25.285621            0   -25.272717 
-    1100         0.22 0.0049391661   -26.431928            0   -26.419004 
-    1150         0.23 0.0047179149   -27.578212            0   -27.565281 
-    1200         0.24 0.0044991004   -28.727051            0   -28.714128 
-    1250         0.25 0.0042864034   -29.880967            0   -29.868062 
-    1300         0.26 0.0040824475   -31.042054            0   -31.029173 
-    1350         0.27 0.0038883007    -32.21165            0   -32.198795 
-    1400         0.28 0.0037036595   -33.390159            0   -33.377326 
-    1450         0.29 0.0035274815   -34.577121            0   -34.564302 
-    1500          0.3 0.0033587207   -35.771483            0   -35.758672 
-    1550         0.31 0.0031969501   -36.971996            0    -36.95919 
-    1600         0.32 0.0030429081   -38.177601            0   -38.164801 
-    1650         0.33 0.0028989804   -39.387757            0   -39.374962 
-    1700         0.34 0.0027692024   -40.602665            0   -40.589873 
-    1750         0.35 0.0026581403   -41.823341            0    -41.81054 
-    1800         0.36 0.0025686991    -43.05145            0   -43.038628 
-    1850         0.37  0.002500124   -44.288966            0   -44.276111 
-    1900         0.38 0.0024477804   -45.537752            0    -45.52486 
-    1950         0.39 0.0024050049   -46.799255            0   -46.786336 
-    2000          0.4 0.0023657031   -48.074388            0   -48.061466 
-    2050         0.41 0.0023260844   -49.363587            0   -49.350695 
-    2100         0.42 0.0022848329   -50.666866            0   -50.654039 
-    2150         0.43 0.0022419759   -51.983781            0   -51.971055 
-    2200         0.44 0.0021972506    -53.31336            0   -53.300764 
-    2250         0.45 0.0021488322   -54.654121            0   -54.641676 
-    2300         0.46 0.0020929483   -56.004207            0   -55.991918 
-    2350         0.47 0.0020244601   -57.361586            0   -57.349442 
-    2400         0.48  0.001938225    -58.72428            0   -58.712247 
-    2450         0.49 0.0018309419    -60.09064            0   -60.078671 
-    2500          0.5 0.0017030436   -61.459658            0   -61.447705 
-    2550         0.51 0.0015599449   -62.831213            0   -62.819237 
-    2600         0.52 0.0014117554   -64.206088            0   -64.194074 
-    2650         0.53 0.0012709942   -65.585701            0   -65.573657 
-    2700         0.54 0.0011490452   -66.971565            0   -66.959515 
-    2750         0.55  0.001053009   -68.364663            0   -68.352635 
-    2800         0.56 0.00098415327   -69.765002            0   -69.753017 
-    2850         0.57 0.00093809306   -71.171532            0   -71.159598 
-    2900         0.58 0.00090656933    -72.58234            0   -72.570459 
-    2950         0.59 0.00088069677   -73.994931            0   -73.983099 
-    3000          0.6 0.00085472643   -75.406507            0    -75.39472 
-    3050         0.61 0.00082842902   -76.814319            0   -76.802575 
-    3100         0.62 0.00080642618   -78.216074            0   -78.204373 
-    3150         0.63 0.00079463972   -79.610246            0   -79.598589 
-    3200         0.64 0.0007962304   -80.996103            0   -80.984494 
-    3250         0.65 0.00080980411    -82.37346            0   -82.361903 
-    3300         0.66 0.00083070982   -83.742356            0   -83.730855 
-    3350         0.67 0.00085389185   -85.102808            0   -85.091374 
-    3400         0.68 0.00087624091   -86.454619            0   -86.443259 
-    3450         0.69 0.00089741986   -87.797089            0   -87.785814 
-    3500          0.7 0.00091910796    -89.12875            0   -89.117567 
-    3550         0.71 0.00094318459   -90.447312            0   -90.436232 
-    3600         0.72 0.00096989367   -91.750008            0   -91.739046 
-    3650         0.73 0.00099713096   -93.034224            0   -93.023402 
-    3700         0.74 0.0010212995   -94.298186            0   -94.287529 
-    3750         0.75 0.0010391164     -95.5414            0   -95.530926 
-    3800         0.76 0.0010491462   -96.764626            0   -96.754338 
-    3850         0.77 0.0010521238   -97.969346            0    -97.95923 
-    3900         0.78 0.0010500324   -99.156875            0   -99.146899 
-    3950         0.79 0.0010447043   -100.32743            0   -100.31756 
-    4000          0.8 0.0010368986    -101.4796            0   -101.46978 
-    4050         0.81 0.0010263632   -102.61044            0   -102.60064 
-    4100         0.82 0.0010126933   -103.71619            0   -103.70639 
-    4150         0.83 0.00099631895   -104.79338            0   -104.78358 
-    4200         0.84 0.0009789075    -105.8398            0   -105.82998 
-    4250         0.85 0.00096287608   -106.85496            0   -106.84515 
-    4300         0.86 0.00095034023   -107.84011            0   -107.83029 
-    4350         0.87 0.00094219078    -108.7976            0   -108.78778 
-    4400         0.88 0.00093779428   -109.73016            0   -109.72031 
-    4450         0.89 0.0009354459   -110.63996            0   -110.63008 
-    4500          0.9 0.00093342614   -111.52805            0   -111.51812 
-    4550         0.91 0.0009311077   -112.39417            0   -112.38416 
-    4600         0.92 0.00092926689   -113.23706            0   -113.22697 
-    4650         0.93 0.00092921566   -114.05512            0   -114.04495 
-    4700         0.94 0.00093142598   -114.84701            0   -114.83675 
-    4750         0.95 0.00093479851   -115.61197            0   -115.60164 
-    4800         0.96 0.0009369799    -116.3499            0   -116.33951 
-    4850         0.97 0.00093516768   -117.06128            0   -117.05084 
-    4900         0.98 0.00092684411   -117.74695            0   -117.73645 
-    4950         0.99 0.00091046222   -118.40798            0   -118.39742 
-    5000            1 0.00088619957   -119.04554            0   -119.03492 
-Loop time of 128.304 on 1 procs for 5000 steps with 5780 atoms
-
-Performance: 0.673 ns/day, 35.640 hours/ns, 38.970 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 24.227     | 24.227     | 24.227     |   0.0 | 18.88
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.081048   | 0.081048   | 0.081048   |   0.0 |  0.06
-Output  | 39.796     | 39.796     | 39.796     |   0.0 | 31.02
-Modify  | 64.112     | 64.112     | 64.112     |   0.0 | 49.97
-Other   |            | 0.08788    |            |       |  0.07
-
-Nlocal:    5780 ave 5780 max 5780 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1065 ave 1065 max 1065 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  92480 ave 92480 max 92480 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 92480
-Ave neighs/atom = 16
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:02:08
diff --git a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4
deleted file mode 100644
index c0f96b8195..0000000000
--- a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4
+++ /dev/null
@@ -1,212 +0,0 @@
-LAMMPS (11 May 2018)
-# layer sc iron atoms (in the [001] plane) in bismuth oxide
-
-clear
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p f
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	sc 3.96
-Lattice spacing in x,y,z = 3.96 3.96 3.96
-region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
-  2 by 2 by 1 MPI processor grid
-create_atoms 	1 box
-Created 5780 atoms
-  Time spent = 0.000355959 secs
-
-# setting mass, mag. moments, and interactions for bfo
-
-mass		1 1.0
-
-set 		group all spin/random 11 2.50
-  5780 settings made for spin/random
-
-pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
-pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
-pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.1 21
-fix 		3 all nve/spin lattice no
-
-timestep	0.0002
-
-compute 	out_mag	 all compute/spin
-compute 	out_pe	 all pe
-compute 	out_ke	 all ke
-compute 	out_temp all temp
-
-variable 	magz	 equal c_out_mag[3]
-variable 	magnorm	 equal c_out_mag[4]
-variable 	emag	 equal c_out_mag[5]
-variable 	tmag	 equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo          50
-
-compute outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		5000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.1
-  ghost atom cutoff = 6.1
-  binsize = 3.05, bins = 45 45 7
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-  (2) pair spin/magelec, perpetual, copy from (1)
-      attributes: full, newton on
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 6.862 | 6.862 | 6.862 Mbytes
-Step Time v_magnorm v_emag Temp TotEng 
-       0            0  0.010071723  -0.13298298            0  -0.12034311 
-      50         0.01 0.0098643821   -1.3898985            0   -1.3772103 
-     100         0.02  0.009652621   -2.6381677            0   -2.6254222 
-     150         0.03 0.0094342234   -3.8784007            0   -3.8656019 
-     200         0.04  0.009207483   -5.1114411            0   -5.0986001 
-     250         0.05 0.0089713114   -6.3380611            0   -6.3251904 
-     300         0.06 0.0087256079   -7.5587787            0   -7.5458894 
-     350         0.07 0.0084715546   -8.7738491            0   -8.7609521 
-     400         0.08 0.0082114858   -9.9833855            0   -9.9704932 
-     450         0.09 0.0079483242    -11.18751            0   -11.174637 
-     500          0.1 0.0076849711   -12.386462            0    -12.37362 
-     550         0.11 0.0074240638   -13.580633            0   -13.567832 
-     600         0.12 0.0071680697   -14.770519            0   -14.757759 
-     650         0.13 0.0069192724   -15.956579            0   -15.943853 
-     700         0.14 0.0066793493   -17.139049            0   -17.126343 
-     750         0.15 0.0064488035   -18.317803            0   -18.305099 
-     800         0.16 0.0062267569   -19.492336            0   -19.479616 
-     850         0.17 0.0060112233   -20.661925            0   -20.649176 
-     900         0.18  0.005799525   -21.825931            0   -21.813141 
-     950         0.19 0.0055886511    -22.98413            0   -22.971297 
-    1000          0.2 0.0053757923   -24.136967            0   -24.124095 
-    1050         0.21 0.0051592265   -25.285621            0   -25.272717 
-    1100         0.22 0.0049391664   -26.431928            0   -26.419004 
-    1150         0.23 0.0047179153   -27.578212            0   -27.565281 
-    1200         0.24 0.0044991009   -28.727051            0   -28.714128 
-    1250         0.25 0.0042864039   -29.880967            0   -29.868062 
-    1300         0.26  0.004082448   -31.042054            0   -31.029174 
-    1350         0.27 0.0038883012    -32.21165            0   -32.198795 
-    1400         0.28 0.0037036599   -33.390159            0   -33.377326 
-    1450         0.29 0.0035274817   -34.577121            0   -34.564302 
-    1500          0.3 0.0033587208   -35.771483            0   -35.758672 
-    1550         0.31 0.0031969501   -36.971996            0    -36.95919 
-    1600         0.32 0.0030429079   -38.177601            0   -38.164801 
-    1650         0.33 0.0028989801   -39.387757            0   -39.374962 
-    1700         0.34 0.0027692022   -40.602666            0   -40.589873 
-    1750         0.35 0.0026581401   -41.823341            0    -41.81054 
-    1800         0.36  0.002568699    -43.05145            0   -43.038628 
-    1850         0.37 0.0025001242   -44.288966            0   -44.276111 
-    1900         0.38 0.0024477808   -45.537752            0    -45.52486 
-    1950         0.39 0.0024050056   -46.799255            0   -46.786336 
-    2000          0.4  0.002365704   -48.074388            0   -48.061466 
-    2050         0.41 0.0023260854   -49.363587            0   -49.350695 
-    2100         0.42  0.002284834   -50.666866            0   -50.654039 
-    2150         0.43 0.0022419771   -51.983781            0   -51.971055 
-    2200         0.44 0.0021972518    -53.31336            0   -53.300764 
-    2250         0.45 0.0021488333   -54.654121            0   -54.641676 
-    2300         0.46 0.0020929494   -56.004207            0   -55.991918 
-    2350         0.47 0.0020244612   -57.361586            0   -57.349441 
-    2400         0.48 0.0019382262    -58.72428            0   -58.712247 
-    2450         0.49  0.001830943   -60.090639            0   -60.078671 
-    2500          0.5 0.0017030446   -61.459658            0   -61.447704 
-    2550         0.51 0.0015599459   -62.831213            0   -62.819237 
-    2600         0.52 0.0014117562   -64.206088            0   -64.194074 
-    2650         0.53  0.001270995     -65.5857            0   -65.573657 
-    2700         0.54  0.001149046   -66.971565            0   -66.959515 
-    2750         0.55 0.0010530098   -68.364663            0   -68.352635 
-    2800         0.56 0.00098415418   -69.765002            0   -69.753017 
-    2850         0.57 0.00093809402   -71.171532            0   -71.159598 
-    2900         0.58 0.00090657031    -72.58234            0   -72.570459 
-    2950         0.59 0.00088069773   -73.994931            0   -73.983099 
-    3000          0.6 0.00085472731   -75.406507            0    -75.39472 
-    3050         0.61 0.00082842975   -76.814319            0   -76.802575 
-    3100         0.62 0.00080642669   -78.216074            0   -78.204373 
-    3150         0.63   0.00079464   -79.610246            0    -79.59859 
-    3200         0.64 0.00079623049   -80.996103            0   -80.984494 
-    3250         0.65 0.00080980416   -82.373461            0   -82.361903 
-    3300         0.66 0.00083070997   -83.742356            0   -83.730856 
-    3350         0.67 0.00085389223   -85.102809            0   -85.091374 
-    3400         0.68 0.00087624159   -86.454619            0    -86.44326 
-    3450         0.69 0.00089742086    -87.79709            0   -87.785815 
-    3500          0.7 0.00091910931    -89.12875            0   -89.117568 
-    3550         0.71 0.00094318635   -90.447312            0   -90.436233 
-    3600         0.72 0.00096989594   -91.750008            0   -91.739047 
-    3650         0.73 0.00099713386   -93.034224            0   -93.023403 
-    3700         0.74 0.0010213031   -94.298186            0   -94.287529 
-    3750         0.75 0.0010391209   -95.541401            0   -95.530926 
-    3800         0.76 0.0010491514   -96.764626            0   -96.754339 
-    3850         0.77 0.0010521296   -97.969347            0   -97.959231 
-    3900         0.78 0.0010500386   -99.156876            0   -99.146899 
-    3950         0.79 0.0010447106   -100.32743            0   -100.31756 
-    4000          0.8 0.0010369046    -101.4796            0   -101.46978 
-    4050         0.81 0.0010263688   -102.61044            0   -102.60064 
-    4100         0.82 0.0010126985   -103.71619            0   -103.70639 
-    4150         0.83 0.00099632366   -104.79338            0   -104.78358 
-    4200         0.84 0.00097891183    -105.8398            0   -105.82998 
-    4250         0.85 0.00096288003   -106.85496            0   -106.84515 
-    4300         0.86 0.00095034371   -107.84011            0   -107.83029 
-    4350         0.87 0.00094219371    -108.7976            0   -108.78778 
-    4400         0.88 0.00093779663   -109.73016            0   -109.72031 
-    4450         0.89 0.00093544766   -110.63996            0   -110.63008 
-    4500          0.9 0.00093342739   -111.52805            0   -111.51812 
-    4550         0.91 0.00093110855   -112.39417            0   -112.38416 
-    4600         0.92 0.00092926746   -113.23706            0   -113.22697 
-    4650         0.93 0.00092921608   -114.05512            0   -114.04495 
-    4700         0.94 0.0009314263   -114.84701            0   -114.83675 
-    4750         0.95 0.0009347987   -115.61197            0   -115.60164 
-    4800         0.96 0.00093697985    -116.3499            0   -116.33951 
-    4850         0.97 0.00093516726   -117.06128            0   -117.05084 
-    4900         0.98 0.00092684316   -117.74695            0   -117.73645 
-    4950         0.99 0.00091046061   -118.40798            0   -118.39742 
-    5000            1 0.00088619727   -119.04554            0   -119.03492 
-Loop time of 37.142 on 4 procs for 5000 steps with 5780 atoms
-
-Performance: 2.326 ns/day, 10.317 hours/ns, 134.619 timesteps/s
-98.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 6.2804     | 6.3487     | 6.4569     |   2.7 | 17.09
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.15385    | 0.27957    | 0.36215    |  14.6 |  0.75
-Output  | 10.573     | 10.784     | 10.994     |   4.8 | 29.03
-Modify  | 19.48      | 19.707     | 19.925     |   3.7 | 53.06
-Other   |            | 0.02255    |            |       |  0.06
-
-Nlocal:    1445 ave 1445 max 1445 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    555 ave 555 max 555 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  23120 ave 23120 max 23120 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 92480
-Ave neighs/atom = 16
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:37
diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1
new file mode 100644
index 0000000000..b14210e9d0
--- /dev/null
+++ b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1
@@ -0,0 +1,167 @@
+LAMMPS (30 Oct 2019)
+# layer sc iron atoms (in the [001] plane) in bismuth oxide
+
+units 		metal
+atom_style 	spin
+dimension 	3
+boundary 	p p f
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 5780 atoms
+  create_atoms CPU = 0.00226784 secs
+
+# setting mass, mag. moments, and interactions for bfo
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+  5780 settings made for spin/random
+
+#pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.1 21
+fix 		3 all nve/spin lattice frozen
+
+timestep	0.0002
+
+compute 	out_mag	 all spin
+compute 	out_pe	 all pe
+compute 	out_ke	 all ke
+compute 	out_temp all temp
+
+variable 	magz	 equal c_out_mag[3]
+variable 	magnorm	 equal c_out_mag[4]
+variable 	emag	 equal c_out_mag[5]
+variable 	tmag	 equal c_out_mag[6]
+
+#thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo_style    custom step time v_magnorm pe ke v_emag temp etotal
+thermo          10
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		500
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.1
+  ghost atom cutoff = 6.1
+  binsize = 3.05, bins = 45 45 7
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/magelec, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes
+Step Time v_magnorm PotEng KinEng v_emag Temp TotEng 
+       0            0  0.010071723 -0.059343109            0  -0.13132609            0 -0.059343109 
+      10        0.002   0.01003044  -0.18537022            0  -0.38338861            0  -0.18537022 
+      20        0.004 0.0099890716  -0.31121926            0  -0.63509581            0  -0.31121926 
+      30        0.006 0.0099475919  -0.43689013            0  -0.88644739            0  -0.43689013 
+      40        0.008 0.0099059782   -0.5623833            0   -1.1374442            0   -0.5623833 
+      50         0.01 0.0098642085  -0.68769978            0    -1.388088            0  -0.68769978 
+      60        0.012 0.0098222618  -0.81284106            0   -1.6383818            0  -0.81284106 
+      70        0.014 0.0097801186  -0.93780907            0   -1.8883294            0  -0.93780907 
+      80        0.016 0.0097377603   -1.0626062            0   -2.1379352            0   -1.0626062 
+      90        0.018 0.0096951693    -1.187235            0   -2.3872045            0    -1.187235 
+     100         0.02 0.0096523288   -1.3116986            0   -2.6361432            0   -1.3116986 
+     110        0.022 0.0096092227   -1.4360002            0   -2.8847577            0   -1.4360002 
+     120        0.024  0.009565836   -1.5601431            0   -3.1330547            0   -1.5601431 
+     130        0.026 0.0095221542   -1.6841309            0   -3.3810411            0   -1.6841309 
+     140        0.028 0.0094781635   -1.8079673            0   -3.6287241            0   -1.8079673 
+     150         0.03 0.0094338509   -1.9316557            0   -3.8761109            0   -1.9316557 
+     160        0.032 0.0093892044   -2.0551997            0   -4.1232085            0   -2.0551997 
+     170        0.034 0.0093442126    -2.178603            0    -4.370024            0    -2.178603 
+     180        0.036 0.0092988654   -2.3018687            0   -4.6165639            0   -2.3018687 
+     190        0.038 0.0092531537   -2.4250002            0   -4.8628348            0   -2.4250002 
+     200         0.04 0.0092070698   -2.5480003            0   -5.1088426            0   -2.5480003 
+     210        0.042 0.0091606073    -2.670872            0   -5.3545929            0    -2.670872 
+     220        0.044 0.0091137617   -2.7936178            0   -5.6000909            0   -2.7936178 
+     230        0.046 0.0090665298   -2.9162399            0   -5.8453412            0   -2.9162399 
+     240        0.048 0.0090189108   -3.0387405            0   -6.0903478            0   -3.0387405 
+     250         0.05 0.0089709056   -3.1611214            0   -6.3351146            0   -3.1611214 
+     260        0.052 0.0089225173   -3.2833841            0   -6.5796445            0   -3.2833841 
+     270        0.054 0.0088737511   -3.4055299            0   -6.8239403            0   -3.4055299 
+     280        0.056 0.0088246147     -3.52756            0   -7.0680043            0     -3.52756 
+     290        0.058 0.0087751176   -3.6494754            0   -7.3118383            0   -3.6494754 
+     300         0.06  0.008725272   -3.7712768            0   -7.5554438            0   -3.7712768 
+     310        0.062 0.0086750916   -3.8929648            0   -7.7988222            0   -3.8929648 
+     320        0.064 0.0086245927   -4.0145399            0   -8.0419744            0   -4.0145399 
+     330        0.066 0.0085737928   -4.1360026            0   -8.2849013            0   -4.1360026 
+     340        0.068 0.0085227116   -4.2573532            0   -8.5276035            0   -4.2573532 
+     350         0.07 0.0084713698    -4.378592            0   -8.7700818            0    -4.378592 
+     360        0.072 0.0084197895   -4.4997194            0   -9.0123367            0   -4.4997194 
+     370        0.074 0.0083679936   -4.6207358            0   -9.2543688            0   -4.6207358 
+     380        0.076 0.0083160058   -4.7416414            0    -9.496179            0   -4.7416414 
+     390        0.078 0.0082638503   -4.8624367            0   -9.7377681            0   -4.8624367 
+     400         0.08 0.0082115512   -4.9831222            0   -9.9791371            0   -4.9831222 
+     410        0.082 0.0081591329   -5.1036986            0   -10.220287            0   -5.1036986 
+     420        0.084 0.0081066195   -5.2241665            0    -10.46122            0   -5.2241665 
+     430        0.086 0.0080540347   -5.3445267            0   -10.701936            0   -5.3445267 
+     440        0.088  0.008001402   -5.4647802            0   -10.942439            0   -5.4647802 
+     450         0.09 0.0079487439   -5.5849281            0    -11.18273            0   -5.5849281 
+     460        0.092 0.0078960829   -5.7049716            0   -11.422811            0   -5.7049716 
+     470        0.094 0.0078434404    -5.824912            0   -11.662686            0    -5.824912 
+     480        0.096 0.0077908378   -5.9447508            0   -11.902357            0   -5.9447508 
+     490        0.098 0.0077382955   -6.0644896            0   -12.141828            0   -6.0644896 
+     500          0.1 0.0076858338   -6.1841301            0   -12.381101            0   -6.1841301 
+Loop time of 13.543 on 1 procs for 500 steps with 5780 atoms
+
+Performance: 0.638 ns/day, 37.619 hours/ns, 36.919 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.8138     | 3.8138     | 3.8138     |   0.0 | 28.16
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.011875   | 0.011875   | 0.011875   |   0.0 |  0.09
+Output  | 0.049726   | 0.049726   | 0.049726   |   0.0 |  0.37
+Modify  | 9.655      | 9.655      | 9.655      |   0.0 | 71.29
+Other   |            | 0.01262    |            |       |  0.09
+
+Nlocal:    5780 ave 5780 max 5780 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1065 ave 1065 max 1065 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  92480 ave 92480 max 92480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 92480
+Ave neighs/atom = 16
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:13
diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4
new file mode 100644
index 0000000000..8c701c93c1
--- /dev/null
+++ b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4
@@ -0,0 +1,167 @@
+LAMMPS (30 Oct 2019)
+# layer sc iron atoms (in the [001] plane) in bismuth oxide
+
+units 		metal
+atom_style 	spin
+dimension 	3
+boundary 	p p f
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
+  2 by 2 by 1 MPI processor grid
+create_atoms 	1 box
+Created 5780 atoms
+  create_atoms CPU = 0.00149798 secs
+
+# setting mass, mag. moments, and interactions for bfo
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+  5780 settings made for spin/random
+
+#pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.1 21
+fix 		3 all nve/spin lattice frozen
+
+timestep	0.0002
+
+compute 	out_mag	 all spin
+compute 	out_pe	 all pe
+compute 	out_ke	 all ke
+compute 	out_temp all temp
+
+variable 	magz	 equal c_out_mag[3]
+variable 	magnorm	 equal c_out_mag[4]
+variable 	emag	 equal c_out_mag[5]
+variable 	tmag	 equal c_out_mag[6]
+
+#thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo_style    custom step time v_magnorm pe ke v_emag temp etotal
+thermo          10
+
+compute outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		500
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.1
+  ghost atom cutoff = 6.1
+  binsize = 3.05, bins = 45 45 7
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/magelec, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes
+Step Time v_magnorm PotEng KinEng v_emag Temp TotEng 
+       0            0  0.010071723  -0.11868622            0  -0.12966919            0  -0.11868622 
+      10        0.002  0.010030399  -0.37068593            0  -0.38171598            0  -0.37068593 
+      20        0.004 0.0099889925   -0.6223216            0   -0.6334048            0   -0.6223216 
+      30        0.006 0.0099474775  -0.87359359            0   -0.8847354            0  -0.87359359 
+      40        0.008 0.0099058307   -1.1245034            0   -1.1357086            0   -1.1245034 
+      50         0.01 0.0098640297   -1.3750538            0   -1.3863265            0   -1.3750538 
+      60        0.012 0.0098220535   -1.6252482            0   -1.6365919            0   -1.6252482 
+      70        0.014 0.0097798823   -1.8750914            0   -1.8865086            0   -1.8750914 
+      80        0.016 0.0097374973   -2.1245886            0   -2.1360814            0   -2.1245886 
+      90        0.018 0.0096948808   -2.3737458            0   -2.3853155            0   -2.3737458 
+     100         0.02 0.0096520159   -2.6225698            0   -2.6342168            0   -2.6225698 
+     110        0.022 0.0096088866   -2.8710677            0   -2.8827919            0   -2.8710677 
+     120        0.024 0.0095654776   -3.1192469            0   -3.1310475            0   -3.1192469 
+     130        0.026 0.0095217746    -3.367115            0   -3.3789906            0    -3.367115 
+     140        0.028 0.0094777638     -3.61468            0   -3.6266285            0     -3.61468 
+     150         0.03 0.0094334323   -3.8619496            0   -3.8739683            0   -3.8619496 
+     160        0.032 0.0093887679   -4.1089316            0   -4.1210173            0   -4.1089316 
+     170        0.034 0.0093437596   -4.3556335            0   -4.3677824            0   -4.3556335 
+     180        0.036 0.0092983972   -4.6020625            0   -4.6142704            0   -4.6020625 
+     190        0.038 0.0092526717   -4.8482255            0   -4.8604877            0   -4.8482255 
+     200         0.04 0.0092065755   -5.0941291            0   -5.1064403            0   -5.0941291 
+     210        0.042 0.0091601024   -5.3397792            0   -5.3521339            0   -5.3397792 
+     220        0.044 0.0091132478   -5.5851813            0   -5.5975736            0   -5.5851813 
+     230        0.046 0.0090660089   -5.8303404            0    -5.842764            0   -5.8303404 
+     240        0.048 0.0090183847   -6.0752609            0   -6.0877092            0   -6.0752609 
+     250         0.05 0.0089703764   -6.3199467            0   -6.3324129            0   -6.3199467 
+     260        0.052 0.0089219873   -6.5644011            0   -6.5768782            0   -6.5644011 
+     270        0.054 0.0088732228    -6.808627            0   -6.8211078            0    -6.808627 
+     280        0.056 0.0088240906   -7.0526266            0   -7.0651038            0   -7.0526266 
+     290        0.058 0.0087746006    -7.296402            0   -7.3088682            0    -7.296402 
+     300         0.06 0.0087247648   -7.5399545            0   -7.5524024            0   -7.5399545 
+     310        0.062 0.0086745976   -7.7832854            0   -7.7957077            0   -7.7832854 
+     320        0.064 0.0086241149   -8.0263956            0    -8.038785            0   -8.0263956 
+     330        0.066  0.008573335   -8.2692858            0    -8.281635            0   -8.2692858 
+     340        0.068 0.0085222772   -8.5119564            0   -8.5242586            0   -8.5119564 
+     350         0.07 0.0084709627   -8.7544078            0   -8.7666562            0   -8.7544078 
+     360        0.072 0.0084194136   -8.9966403            0   -9.0088285            0   -8.9966403 
+     370        0.074  0.008367653   -9.2386543            0   -9.2507761            0   -9.2386543 
+     380        0.076 0.0083157046   -9.4804501            0   -9.4924997            0   -9.4804501 
+     390        0.078 0.0082635925   -9.7220281            0   -9.7340001            0   -9.7220281 
+     400         0.08 0.0082113412   -9.9633888            0   -9.9752784            0   -9.9633888 
+     410        0.082 0.0081589747   -10.204533            0   -10.216336            0   -10.204533 
+     420        0.084 0.0081065173   -10.445462            0   -10.457173            0   -10.445462 
+     430        0.086 0.0080539925   -10.686176            0   -10.697793            0   -10.686176 
+     440        0.088 0.0080014235   -10.926676            0   -10.938197            0   -10.926676 
+     450         0.09 0.0079488329   -11.166966            0   -11.178387            0   -11.166966 
+     460        0.092 0.0078962427   -11.407045            0   -11.418366            0   -11.407045 
+     470        0.094 0.0078436743   -11.646917            0   -11.658136            0   -11.646917 
+     480        0.096 0.0077911486   -11.886583            0     -11.8977            0   -11.886583 
+     490        0.098  0.007738686   -12.126047            0   -12.137063            0   -12.126047 
+     500          0.1 0.0076863062   -12.365311            0   -12.376226            0   -12.365311 
+Loop time of 3.94852 on 4 procs for 500 steps with 5780 atoms
+
+Performance: 2.188 ns/day, 10.968 hours/ns, 126.630 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.97416    | 0.98668    | 1.0022     |   1.0 | 24.99
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.032618   | 0.04948    | 0.062614   |   5.0 |  1.25
+Output  | 0.014166   | 0.014229   | 0.014374   |   0.1 |  0.36
+Modify  | 2.8947     | 2.8957     | 2.8965     |   0.0 | 73.34
+Other   |            | 0.002385   |            |       |  0.06
+
+Nlocal:    1445 ave 1445 max 1445 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    555 ave 555 max 555 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  23120 ave 23120 max 23120 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 92480
+Ave neighs/atom = 16
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:03
diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
index 9193faa798..dd9ed890ee 100644
--- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
+++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
@@ -57,7 +57,7 @@ variable 	tmag      equal c_out_mag[6]
 thermo_style    custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
 thermo          50
 
-#compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-#dump 		100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+# compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+# dump 		1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
 run 		1000
diff --git a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1
deleted file mode 100644
index d832b0001a..0000000000
--- a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1
+++ /dev/null
@@ -1,142 +0,0 @@
-LAMMPS (11 May 2018)
-# fcc cobalt in a 3d periodic box
-
-clear
-units		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice fcc 	3.54
-Lattice spacing in x,y,z = 3.54 3.54 3.54
-region box 	block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
-  1 by 1 by 1 MPI processor grid
-create_atoms 	1 box
-Created 500 atoms
-  Time spent = 0.000651121 secs
-
-# setting mass, mag. moments, and interactions for fcc cobalt
-
-mass		1 58.93
-
-#set 		group all spin/random 31 1.72
-set 		group all spin 1.72 0.0 0.0 1.0
-  500 settings made for spin
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix_modify 	1 energy yes
-
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-thermo_style	custom f_1
-
-variable 	magx      equal c_out_mag[1]
-variable 	magy      equal c_out_mag[2]
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
-thermo          50
-
-#compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-#dump 		100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		1000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.59954
-  ghost atom cutoff = 6.59954
-  binsize = 3.29977, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.218 | 5.218 | 5.218 Mbytes
-Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng 
-       0            0  0.049785486            0            0            1   -187.94116    100.00543   -2372.4636 
-      50        0.005  0.049785486            0            0            1   -187.94112    95.094679   -2372.4636 
-     100         0.01  0.049785486            0            0            1   -187.94071    81.578321   -2372.4636 
-     150        0.015  0.049785486            0            0            1   -187.93912    62.802727   -2372.4636 
-     200         0.02  0.049785486            0            0            1   -187.93551     43.35108   -2372.4636 
-     250        0.025  0.049785486            0            0            1   -187.92942    27.749821   -2372.4636 
-     300         0.03  0.049785486            0            0            1   -187.92118    19.149389   -2372.4636 
-     350        0.035  0.049785486            0            0            1   -187.91199    18.453387   -2372.4636 
-     400         0.04  0.049785486            0            0            1   -187.90364    24.249423   -2372.4636 
-     450        0.045  0.049785486            0            0            1   -187.89806    33.548008   -2372.4636 
-     500         0.05  0.049785486            0            0            1   -187.89668    42.973172   -2372.4636 
-     550        0.055  0.049785486            0            0            1       -187.9    49.902539   -2372.4636 
-     600         0.06  0.049785486            0            0            1   -187.90735    53.166772   -2372.4636 
-     650        0.065  0.049785486            0            0            1   -187.91706    53.153416   -2372.4636 
-     700         0.07  0.049785486            0            0            1   -187.92692    51.377187   -2372.4636 
-     750        0.075  0.049785486            0            0            1    -187.9348    49.725449   -2372.4636 
-     800         0.08  0.049785486            0            0            1   -187.93921    49.663576   -2372.4636 
-     850        0.085  0.049785486            0            0            1   -187.93974    51.681567   -2372.4636 
-     900         0.09  0.049785486            0            0            1     -187.937    55.166554   -2372.4636 
-     950        0.095  0.049785486            0            0            1   -187.93239    58.718232   -2372.4636 
-    1000          0.1  0.049785486            0            0            1   -187.92755     60.75567   -2372.4636 
-Loop time of 4.1303 on 1 procs for 1000 steps with 500 atoms
-
-Performance: 2.092 ns/day, 11.473 hours/ns, 242.113 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.142      | 2.142      | 2.142      |   0.0 | 51.86
-Neigh   | 0.0094573  | 0.0094573  | 0.0094573  |   0.0 |  0.23
-Comm    | 0.023293   | 0.023293   | 0.023293   |   0.0 |  0.56
-Output  | 0.00031972 | 0.00031972 | 0.00031972 |   0.0 |  0.01
-Modify  | 1.9488     | 1.9488     | 1.9488     |   0.0 | 47.18
-Other   |            | 0.006488   |            |       |  0.16
-
-Nlocal:    500 ave 500 max 500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1956 ave 1956 max 1956 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    24065 ave 24065 max 24065 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  48130 ave 48130 max 48130 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 48130
-Ave neighs/atom = 96.26
-Neighbor list builds = 6
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:04
diff --git a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4
deleted file mode 100644
index 358d7cfc7a..0000000000
--- a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4
+++ /dev/null
@@ -1,142 +0,0 @@
-LAMMPS (11 May 2018)
-# fcc cobalt in a 3d periodic box
-
-clear
-units		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice fcc 	3.54
-Lattice spacing in x,y,z = 3.54 3.54 3.54
-region box 	block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
-  1 by 2 by 2 MPI processor grid
-create_atoms 	1 box
-Created 500 atoms
-  Time spent = 0.000240088 secs
-
-# setting mass, mag. moments, and interactions for fcc cobalt
-
-mass		1 58.93
-
-#set 		group all spin/random 31 1.72
-set 		group all spin 1.72 0.0 0.0 1.0
-  500 settings made for spin
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix_modify 	1 energy yes
-
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-thermo_style	custom f_1
-
-variable 	magx      equal c_out_mag[1]
-variable 	magy      equal c_out_mag[2]
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
-thermo          50
-
-#compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-#dump 		100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		1000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.59954
-  ghost atom cutoff = 6.59954
-  binsize = 3.29977, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.163 | 5.163 | 5.163 Mbytes
-Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng 
-       0            0  0.049785486            0            0            1   -187.94116    100.00543   -2372.4636 
-      50        0.005  0.049785486            0            0            1   -187.94101    95.174807   -2372.4636 
-     100         0.01  0.049785486            0            0            1   -187.94029    81.854304   -2372.4636 
-     150        0.015  0.049785486            0            0            1   -187.93834    63.270938   -2372.4636 
-     200         0.02  0.049785486            0            0            1   -187.93446    43.867262   -2372.4636 
-     250        0.025  0.049785486            0            0            1   -187.92831    28.075261   -2372.4636 
-     300         0.03  0.049785486            0            0            1   -187.92031    19.046222   -2372.4636 
-     350        0.035  0.049785486            0            0            1   -187.91161     17.79071   -2372.4636 
-     400         0.04  0.049785486            0            0            1    -187.9039    23.079994   -2372.4636 
-     450        0.045  0.049785486            0            0            1   -187.89895    32.127316   -2372.4636 
-     500         0.05  0.049785486            0            0            1   -187.89801    41.709644   -2372.4636 
-     550        0.055  0.049785486            0            0            1   -187.90146    49.246292   -2372.4636 
-     600         0.06  0.049785486            0            0            1   -187.90859    53.465535   -2372.4636 
-     650        0.065  0.049785486            0            0            1   -187.91778    54.522857   -2372.4636 
-     700         0.07  0.049785486            0            0            1    -187.9269    53.635521   -2372.4636 
-     750        0.075  0.049785486            0            0            1   -187.93396    52.419678   -2372.4636 
-     800         0.08  0.049785486            0            0            1    -187.9376    52.176558   -2372.4636 
-     850        0.085  0.049785486            0            0            1   -187.93744    53.380592   -2372.4636 
-     900         0.09  0.049785486            0            0            1   -187.93412    55.551378   -2372.4636 
-     950        0.095  0.049785486            0            0            1   -187.92902    57.540047   -2372.4636 
-    1000          0.1  0.049785486            0            0            1   -187.92378    58.088674   -2372.4636 
-Loop time of 1.71411 on 4 procs for 1000 steps with 500 atoms
-
-Performance: 5.041 ns/day, 4.761 hours/ns, 583.392 timesteps/s
-97.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.54717    | 0.57392    | 0.58784    |   2.1 | 33.48
-Neigh   | 0.0023484  | 0.0025793  | 0.0026793  |   0.3 |  0.15
-Comm    | 0.058548   | 0.073335   | 0.10006    |   5.9 |  4.28
-Output  | 0.00042272 | 0.00079203 | 0.0018559  |   0.0 |  0.05
-Modify  | 1.0577     | 1.0611     | 1.0625     |   0.2 | 61.90
-Other   |            | 0.00239    |            |       |  0.14
-
-Nlocal:    125 ave 133 max 116 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Nghost:    1099 ave 1108 max 1091 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-Neighs:    6032.5 ave 6417 max 5489 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-FullNghs:  12065 ave 13062 max 10970 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-
-Total # of neighbors = 48260
-Ave neighs/atom = 96.52
-Neighbor list builds = 6
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:01
diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1
new file mode 100644
index 0000000000..06774d0858
--- /dev/null
+++ b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1
@@ -0,0 +1,142 @@
+LAMMPS (30 Oct 2019)
+# fcc cobalt in a 3d periodic box
+
+clear
+units		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice fcc 	3.54
+Lattice spacing in x,y,z = 3.54 3.54 3.54
+region box 	block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000470161 secs
+
+# setting mass, mag. moments, and interactions for fcc cobalt
+
+mass		1 58.93
+
+#set 		group all spin/random 31 1.72
+set 		group all spin 1.72 0.0 0.0 1.0
+  500 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+thermo_style	custom f_1
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
+thermo          50
+
+# compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+# dump 		1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.59954
+  ghost atom cutoff = 6.59954
+  binsize = 3.29977, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes
+Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng 
+       0            0 -0.099570972            0            0            1   -188.09051    100.00543   -2278.6175 
+      50        0.005 -0.099570972            0            0            1   -188.09048    95.094679   -2278.6175 
+     100         0.01 -0.099570972            0            0            1   -188.09007    81.578321   -2278.6177 
+     150        0.015 -0.099570972            0            0            1   -188.08848    62.802727   -2278.6185 
+     200         0.02 -0.099570972            0            0            1   -188.08487     43.35108   -2278.6203 
+     250        0.025 -0.099570972            0            0            1   -188.07877    27.749821   -2278.6233 
+     300         0.03 -0.099570972            0            0            1   -188.07054    19.149389   -2278.6274 
+     350        0.035 -0.099570972            0            0            1   -188.06135    18.453387    -2278.632 
+     400         0.04 -0.099570972            0            0            1     -188.053    24.249423   -2278.6362 
+     450        0.045 -0.099570972            0            0            1   -188.04742    33.548008    -2278.639 
+     500         0.05 -0.099570972            0            0            1   -188.04604    42.973172   -2278.6397 
+     550        0.055 -0.099570972            0            0            1   -188.04935    49.902539    -2278.638 
+     600         0.06 -0.099570972            0            0            1    -188.0567    53.166772   -2278.6344 
+     650        0.065 -0.099570972            0            0            1   -188.06642    53.153416   -2278.6295 
+     700         0.07 -0.099570972            0            0            1   -188.07628    51.377187   -2278.6246 
+     750        0.075 -0.099570972            0            0            1   -188.08415    49.725449   -2278.6206 
+     800         0.08 -0.099570972            0            0            1   -188.08857    49.663576   -2278.6184 
+     850        0.085 -0.099570972            0            0            1    -188.0891    51.681567   -2278.6182 
+     900         0.09 -0.099570972            0            0            1   -188.08636    55.166554   -2278.6195 
+     950        0.095 -0.099570972            0            0            1   -188.08174    58.718232   -2278.6218 
+    1000          0.1 -0.099570972            0            0            1    -188.0769     60.75567   -2278.6243 
+Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms
+
+Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.3116     | 2.3116     | 2.3116     |   0.0 | 50.04
+Neigh   | 0.011227   | 0.011227   | 0.011227   |   0.0 |  0.24
+Comm    | 0.032837   | 0.032837   | 0.032837   |   0.0 |  0.71
+Output  | 0.00039411 | 0.00039411 | 0.00039411 |   0.0 |  0.01
+Modify  | 2.2584     | 2.2584     | 2.2584     |   0.0 | 48.89
+Other   |            | 0.005152   |            |       |  0.11
+
+Nlocal:    500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1956 ave 1956 max 1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    24065 ave 24065 max 24065 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  48130 ave 48130 max 48130 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 48130
+Ave neighs/atom = 96.26
+Neighbor list builds = 6
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04
diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4
new file mode 100644
index 0000000000..331ed60315
--- /dev/null
+++ b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4
@@ -0,0 +1,142 @@
+LAMMPS (30 Oct 2019)
+# fcc cobalt in a 3d periodic box
+
+clear
+units		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice fcc 	3.54
+Lattice spacing in x,y,z = 3.54 3.54 3.54
+region box 	block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000808001 secs
+
+# setting mass, mag. moments, and interactions for fcc cobalt
+
+mass		1 58.93
+
+#set 		group all spin/random 31 1.72
+set 		group all spin 1.72 0.0 0.0 1.0
+  500 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+thermo_style	custom f_1
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
+thermo          50
+
+# compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+# dump 		1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.59954
+  ghost atom cutoff = 6.59954
+  binsize = 3.29977, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes
+Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng 
+       0            0 -0.099570972            0            0            1   -188.09051    100.00543   -2372.6129 
+      50        0.005 -0.099570972            0            0            1   -188.09036    95.174807   -2372.6129 
+     100         0.01 -0.099570972            0            0            1   -188.08965    81.854304   -2372.6129 
+     150        0.015 -0.099570972            0            0            1    -188.0877    63.270938   -2372.6129 
+     200         0.02 -0.099570972            0            0            1   -188.08381    43.867262   -2372.6129 
+     250        0.025 -0.099570972            0            0            1   -188.07767    28.075261   -2372.6129 
+     300         0.03 -0.099570972            0            0            1   -188.06966    19.046222   -2372.6129 
+     350        0.035 -0.099570972            0            0            1   -188.06096     17.79071   -2372.6129 
+     400         0.04 -0.099570972            0            0            1   -188.05326    23.079994   -2372.6129 
+     450        0.045 -0.099570972            0            0            1   -188.04831    32.127316   -2372.6129 
+     500         0.05 -0.099570972            0            0            1   -188.04737    41.709644   -2372.6129 
+     550        0.055 -0.099570972            0            0            1   -188.05082    49.246292   -2372.6129 
+     600         0.06 -0.099570972            0            0            1   -188.05795    53.465535   -2372.6129 
+     650        0.065 -0.099570972            0            0            1   -188.06713    54.522857   -2372.6129 
+     700         0.07 -0.099570972            0            0            1   -188.07626    53.635521   -2372.6129 
+     750        0.075 -0.099570972            0            0            1   -188.08332    52.419678   -2372.6129 
+     800         0.08 -0.099570972            0            0            1   -188.08696    52.176558   -2372.6129 
+     850        0.085 -0.099570972            0            0            1    -188.0868    53.380592   -2372.6129 
+     900         0.09 -0.099570972            0            0            1   -188.08348    55.551378   -2372.6129 
+     950        0.095 -0.099570972            0            0            1   -188.07838    57.540047   -2372.6129 
+    1000          0.1 -0.099570972            0            0            1   -188.07314    58.088674   -2372.6129 
+Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms
+
+Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.62017    | 0.6485     | 0.66275    |   2.1 | 25.46
+Neigh   | 0.0027115  | 0.0029724  | 0.0030868  |   0.3 |  0.12
+Comm    | 0.095047   | 0.1102     | 0.13819    |   5.0 |  4.33
+Output  | 0.00039029 | 0.00042999 | 0.00049996 |   0.0 |  0.02
+Modify  | 1.7801     | 1.7834     | 1.7852     |   0.1 | 70.01
+Other   |            | 0.002028   |            |       |  0.08
+
+Nlocal:    125 ave 133 max 116 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:    1099 ave 1108 max 1091 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Neighs:    6032.5 ave 6417 max 5489 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+FullNghs:  12065 ave 13062 max 10970 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+
+Total # of neighbors = 48260
+Ave neighs/atom = 96.52
+Neighbor list builds = 6
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:02
diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
index b9ede5f09c..dd114202cb 100644
--- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
+++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
@@ -25,8 +25,7 @@ velocity 	all create 100 4928459 rot yes dist gaussian
 
 #pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
 pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co
-#pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
 pair_coeff 	* * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
 #pair_coeff 	* * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652  
 
@@ -52,10 +51,10 @@ variable 	magnorm   equal c_out_mag[4]
 variable 	emag      equal c_out_mag[5]
 variable 	tmag      equal c_out_mag[6]
 
-thermo_style    custom step time v_magnorm v_emag temp etotal
+thermo_style    custom step time v_magnorm v_emag temp press etotal
 thermo          10
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+dump 		1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		20000
+run 		1000
diff --git a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1
deleted file mode 100644
index 4bb513de18..0000000000
--- a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1
+++ /dev/null
@@ -1,318 +0,0 @@
-LAMMPS (11 May 2018)
-# hcp cobalt in a 3d periodic box
-
-clear
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	hcp 2.5071
-Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
-  1 by 1 by 1 MPI processor grid
-create_atoms 	1 box
-Created 500 atoms
-  Time spent = 0.000801802 secs
-
-# setting mass, mag. moments, and interactions for hcp cobalt
-
-mass		1 58.93
-
-#set 		group all spin/random 31 1.72
-set 		group all spin 1.72 0.0 0.0 1.0
-  500 settings made for spin
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-#pair_coeff 	* * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
-
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-fix 		3 all nve/spin lattice yes
-
-timestep	0.0001
-
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo          10
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		2000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.59954
-  ghost atom cutoff = 6.59954
-  binsize = 3.29977, bins = 4 7 7
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.401 | 7.401 | 7.401 Mbytes
-Step Time v_magnorm v_emag Temp TotEng 
-       0            0            1   -187.29499    100.00543   -2375.8943 
-      10        0.001            1   -187.29714    99.845593   -2375.8943 
-      20        0.002            1   -187.30356    99.367234   -2375.8943 
-      30        0.003            1   -187.31419    98.573996   -2375.8943 
-      40        0.004            1   -187.32896    97.472027   -2375.8943 
-      50        0.005            1   -187.34772    96.069944   -2375.8943 
-      60        0.006            1   -187.37032    94.378764   -2375.8943 
-      70        0.007            1   -187.39656    92.411827   -2375.8943 
-      80        0.008            1    -187.4262    90.184697   -2375.8943 
-      90        0.009            1     -187.459    87.715037   -2375.8943 
-     100         0.01            1   -187.49466    85.022479   -2375.8943 
-     110        0.011            1   -187.53289    82.128462   -2375.8943 
-     120        0.012            1   -187.57334     79.05606   -2375.8943 
-     130        0.013            1   -187.61568     75.82979   -2375.8943 
-     140        0.014            1   -187.65953    72.475403   -2375.8943 
-     150        0.015            1   -187.70453    69.019658   -2375.8943 
-     160        0.016            1   -187.75028    65.490086   -2375.8943 
-     170        0.017            1   -187.79642    61.914735   -2375.8943 
-     180        0.018            1   -187.84254    58.321911   -2375.8943 
-     190        0.019            1   -187.88828    54.739907   -2375.8943 
-     200         0.02            1   -187.93324    51.196728   -2375.8943 
-     210        0.021            1   -187.97708    47.719812   -2375.8943 
-     220        0.022            1   -188.01947    44.335762   -2375.8943 
-     230        0.023            1   -188.06003     41.07007   -2375.8943 
-     240        0.024            1   -188.09853    37.946852   -2375.8944 
-     250        0.025            1   -188.13457    34.988599   -2375.8944 
-     260        0.026            1   -188.16795    32.215943   -2375.8944 
-     270        0.027            1   -188.19851    29.647465   -2375.8944 
-     280        0.028            1   -188.22593    27.299481   -2375.8944 
-     290        0.029            1   -188.25011    25.185896   -2375.8944 
-     300         0.03            1   -188.27095    23.318075   -2375.8945 
-     310        0.031            1    -188.2883     21.70475   -2375.8945 
-     320        0.032            1   -188.30213     20.35194   -2375.8945 
-     330        0.033            1   -188.31251    19.262946   -2375.8945 
-     340        0.034            1   -188.31928    18.438347   -2375.8945 
-     350        0.035            1   -188.32258    17.876036   -2375.8945 
-     360        0.036            1   -188.32249    17.571322   -2375.8945 
-     370        0.037            1   -188.31913    17.517032   -2375.8945 
-     380        0.038            1   -188.31264    17.703653   -2375.8945 
-     390        0.039            1   -188.30321    18.119513   -2375.8945 
-     400         0.04            1   -188.29102    18.750969   -2375.8945 
-     410        0.041            1    -188.2763    19.582631   -2375.8945 
-     420        0.042            1   -188.25929    20.597597   -2375.8945 
-     430        0.043            1   -188.24025    21.777699   -2375.8945 
-     440        0.044            1   -188.21945    23.103765   -2375.8945 
-     450        0.045            1   -188.19719    24.555878   -2375.8946 
-     460        0.046            1   -188.17368    26.113643   -2375.8946 
-     470        0.047            1    -188.1493    27.756439   -2375.8946 
-     480        0.048            1   -188.12429    29.463677   -2375.8946 
-     490        0.049            1   -188.09895     31.21504   -2375.8946 
-     500         0.05            1   -188.07354    32.990713   -2375.8946 
-     510        0.051            1   -188.04832    34.771601   -2375.8945 
-     520        0.052            1   -188.02358    36.539517   -2375.8945 
-     530        0.053            1   -187.99951     38.27736   -2375.8945 
-     540        0.054            1   -187.97636    39.969275   -2375.8945 
-     550        0.055            1   -187.95437    41.600775   -2375.8945 
-     560        0.056            1   -187.93364    43.158863   -2375.8944 
-     570        0.057            1    -187.9144    44.632119   -2375.8944 
-     580        0.058            1   -187.89669    46.010765   -2375.8944 
-     590        0.059            1   -187.88074    47.286714   -2375.8944 
-     600         0.06            1   -187.86658    48.453573   -2375.8944 
-     610        0.061            1   -187.85422    49.506668   -2375.8943 
-     620        0.062            1   -187.84377    50.443021   -2375.8943 
-     630        0.063            1    -187.8352    51.261297   -2375.8943 
-     640        0.064            1    -187.8285    51.961764   -2375.8943 
-     650        0.065            1    -187.8236     52.54622   -2375.8943 
-     660        0.066            1    -187.8205    53.017899   -2375.8943 
-     670        0.067            1   -187.81909    53.381374   -2375.8943 
-     680        0.068            1   -187.81926     53.64244   -2375.8943 
-     690        0.069            1   -187.82092    53.807997   -2375.8943 
-     700         0.07            1   -187.82391    53.885909   -2375.8943 
-     710        0.071            1   -187.82814    53.884865   -2375.8943 
-     720        0.072            1   -187.83339    53.814238   -2375.8943 
-     730        0.073            1   -187.83952     53.68392   -2375.8943 
-     740        0.074            1   -187.84635    53.504185   -2375.8943 
-     750        0.075            1   -187.85375    53.285525   -2375.8943 
-     760        0.076            1   -187.86153    53.038494   -2375.8943 
-     770        0.077            1   -187.86952    52.773567   -2375.8943 
-     780        0.078            1   -187.87758    52.500994   -2375.8943 
-     790        0.079            1   -187.88549    52.230655   -2375.8943 
-     800         0.08            1   -187.89313    51.971933   -2375.8943 
-     810        0.081            1   -187.90035    51.733593   -2375.8943 
-     820        0.082            1   -187.90702    51.523671   -2375.8943 
-     830        0.083            1   -187.91302    51.349376   -2375.8943 
-     840        0.084            1   -187.91824    51.217006   -2375.8943 
-     850        0.085            1    -187.9226    51.131875   -2375.8943 
-     860        0.086            1   -187.92602    51.098259   -2375.8943 
-     870        0.087            1   -187.92844    51.119356   -2375.8943 
-     880        0.088            1   -187.92979    51.197261   -2375.8943 
-     890        0.089            1   -187.93011    51.332955   -2375.8943 
-     900         0.09            1   -187.92937    51.526314   -2375.8943 
-     910        0.091            1   -187.92757     51.77613   -2375.8943 
-     920        0.092            1   -187.92475    52.080145   -2375.8943 
-     930        0.093            1   -187.92096    52.435106   -2375.8943 
-     940        0.094            1   -187.91624    52.836825   -2375.8943 
-     950        0.095            1   -187.91068    53.280251   -2375.8943 
-     960        0.096            1   -187.90435    53.759559   -2375.8943 
-     970        0.097            1   -187.89734    54.268246   -2375.8943 
-     980        0.098            1   -187.88981    54.799223   -2375.8943 
-     990        0.099            1   -187.88185    55.344928   -2375.8943 
-    1000          0.1            1   -187.87357    55.897438   -2375.8943 
-    1010        0.101            1   -187.86511    56.448585   -2375.8943 
-    1020        0.102            1    -187.8566    56.990069   -2375.8943 
-    1030        0.103            1   -187.84817    57.513575   -2375.8943 
-    1040        0.104            1   -187.83995    58.010887   -2375.8943 
-    1050        0.105            1   -187.83208    58.474004   -2375.8943 
-    1060        0.106            1    -187.8247     58.89524   -2375.8943 
-    1070        0.107            1   -187.81789    59.267328   -2375.8943 
-    1080        0.108            1   -187.81177    59.583518   -2375.8943 
-    1090        0.109            1   -187.80646    59.837665   -2375.8943 
-    1100         0.11            1   -187.80204    60.024306   -2375.8943 
-    1110        0.111            1   -187.79861    60.138734   -2375.8943 
-    1120        0.112            1   -187.79625    60.177056   -2375.8943 
-    1130        0.113            1   -187.79497    60.136244   -2375.8943 
-    1140        0.114            1   -187.79485    60.014176   -2375.8943 
-    1150        0.115            1    -187.7959    59.809665   -2375.8943 
-    1160        0.116            1   -187.79811     59.52248   -2375.8943 
-    1170        0.117            1   -187.80157    59.153353   -2375.8943 
-    1180        0.118            1   -187.80618    58.703971   -2375.8943 
-    1190        0.119            1   -187.81193    58.176956   -2375.8943 
-    1200         0.12            1   -187.81879    57.575849   -2375.8943 
-    1210        0.121            1   -187.82668    56.905072   -2375.8943 
-    1220        0.122            1   -187.83554    56.169878   -2375.8943 
-    1230        0.123            1   -187.84528    55.376297   -2375.8943 
-    1240        0.124            1   -187.85581     54.53107   -2375.8943 
-    1250        0.125            1   -187.86702    53.641573   -2375.8943 
-    1260        0.126            1    -187.8788    52.715739   -2375.8943 
-    1270        0.127            1   -187.89103    51.761969   -2375.8943 
-    1280        0.128            1   -187.90358    50.789036   -2375.8943 
-    1290        0.129            1   -187.91632    49.805988   -2375.8943 
-    1300         0.13            1   -187.92911    48.822045   -2375.8943 
-    1310        0.131            1   -187.94182    47.846491   -2375.8943 
-    1320        0.132            1   -187.95428    46.888574   -2375.8943 
-    1330        0.133            1   -187.96643    45.957394   -2375.8943 
-    1340        0.134            1    -187.9781    45.061794   -2375.8943 
-    1350        0.135            1    -187.9892    44.210263   -2375.8943 
-    1360        0.136            1   -187.99955    43.410832   -2375.8943 
-    1370        0.137            1   -188.00907    42.670979   -2375.8943 
-    1380        0.138            1   -188.01767    41.997547   -2375.8943 
-    1390        0.139            1   -188.02525    41.396655   -2375.8943 
-    1400         0.14            1   -188.03177    40.873631   -2375.8944 
-    1410        0.141            1   -188.03711    40.432952   -2375.8944 
-    1420        0.142            1   -188.04124    40.078172   -2375.8944 
-    1430        0.143            1   -188.04413    39.811902   -2375.8944 
-    1440        0.144            1   -188.04575    39.635775   -2375.8944 
-    1450        0.145            1   -188.04607    39.550435   -2375.8943 
-    1460        0.146            1   -188.04515    39.555512   -2375.8943 
-    1470        0.147            1   -188.04298    39.649651   -2375.8943 
-    1480        0.148            1   -188.03961    39.830523   -2375.8943 
-    1490        0.149            1   -188.03508    40.094865   -2375.8943 
-    1500         0.15            1   -188.02944    40.438519   -2375.8943 
-    1510        0.151            1   -188.02275    40.856491   -2375.8943 
-    1520        0.152            1   -188.01515    41.343019   -2375.8943 
-    1530        0.153            1   -188.00671    41.891643   -2375.8943 
-    1540        0.154            1   -187.99753    42.495295   -2375.8943 
-    1550        0.155            1   -187.98772     43.14639   -2375.8943 
-    1560        0.156            1    -187.9774    43.836918   -2375.8943 
-    1570        0.157            1    -187.9667    44.558553   -2375.8943 
-    1580        0.158            1   -187.95576    45.302751   -2375.8943 
-    1590        0.159            1   -187.94466    46.060862   -2375.8943 
-    1600         0.16            1   -187.93356    46.824226   -2375.8943 
-    1610        0.161            1   -187.92257    47.584289   -2375.8943 
-    1620        0.162            1   -187.91183    48.332703   -2375.8943 
-    1630        0.163            1   -187.90145    49.061422   -2375.8943 
-    1640        0.164            1   -187.89155    49.762798   -2375.8943 
-    1650        0.165            1   -187.88222    50.429671   -2375.8943 
-    1660        0.166            1   -187.87357    51.055445   -2375.8943 
-    1670        0.167            1   -187.86569    51.634167   -2375.8943 
-    1680        0.168            1   -187.85864    52.160588   -2375.8943 
-    1690        0.169            1   -187.85249    52.630219   -2375.8943 
-    1700         0.17            1    -187.8473    53.039377   -2375.8943 
-    1710        0.171            1   -187.84311    53.385221   -2375.8943 
-    1720        0.172            1   -187.83994    53.665778   -2375.8943 
-    1730        0.173            1   -187.83781    53.879954   -2375.8943 
-    1740        0.174            1   -187.83671    54.027539   -2375.8943 
-    1750        0.175            1   -187.83663    54.109201   -2375.8943 
-    1760        0.176            1   -187.83753    54.126472   -2375.8943 
-    1770        0.177            1   -187.83941    54.081708   -2375.8943 
-    1780        0.178            1    -187.8422     53.97806   -2375.8943 
-    1790        0.179            1   -187.84584    53.819424   -2375.8943 
-    1800         0.18            1   -187.85025    53.610389   -2375.8943 
-    1810        0.181            1   -187.85535    53.356163   -2375.8943 
-    1820        0.182            1   -187.86105     53.06251   -2375.8943 
-    1830        0.183            1   -187.86723    52.735671   -2375.8943 
-    1840        0.184            1   -187.87384    52.382262   -2375.8943 
-    1850        0.185            1   -187.88075    52.009201   -2375.8943 
-    1860        0.186            1   -187.88784    51.623613   -2375.8943 
-    1870        0.187            1   -187.89501    51.232726   -2375.8943 
-    1880        0.188            1   -187.90214    50.843782   -2375.8943 
-    1890        0.189            1   -187.90912    50.463929   -2375.8943 
-    1900         0.19            1   -187.91585    50.100133   -2375.8943 
-    1910        0.191            1   -187.92222    49.759075   -2375.8943 
-    1920        0.192            1   -187.92814    49.447064   -2375.8943 
-    1930        0.193            1   -187.93351    49.169949   -2375.8943 
-    1940        0.194            1   -187.93826    48.933036   -2375.8943 
-    1950        0.195            1   -187.94232    48.741013   -2375.8943 
-    1960        0.196            1   -187.94561    48.597888   -2375.8943 
-    1970        0.197            1   -187.94809    48.506926   -2375.8943 
-    1980        0.198            1   -187.94972    48.470605   -2375.8943 
-    1990        0.199            1   -187.95047    48.490576   -2375.8943 
-    2000          0.2            1   -187.95033    48.567643   -2375.8943 
-Loop time of 10.5391 on 1 procs for 2000 steps with 500 atoms
-
-Performance: 1.640 ns/day, 14.638 hours/ns, 189.770 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.9958     | 4.9958     | 4.9958     |   0.0 | 47.40
-Neigh   | 0.020741   | 0.020741   | 0.020741   |   0.0 |  0.20
-Comm    | 0.05899    | 0.05899    | 0.05899    |   0.0 |  0.56
-Output  | 1.1598     | 1.1598     | 1.1598     |   0.0 | 11.00
-Modify  | 4.2885     | 4.2885     | 4.2885     |   0.0 | 40.69
-Other   |            | 0.01522    |            |       |  0.14
-
-Nlocal:    500 ave 500 max 500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    2444 ave 2444 max 2444 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    27041 ave 27041 max 27041 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  54082 ave 54082 max 54082 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 54082
-Ave neighs/atom = 108.164
-Neighbor list builds = 12
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:10
diff --git a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4
deleted file mode 100644
index 4e7e6b1b97..0000000000
--- a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4
+++ /dev/null
@@ -1,318 +0,0 @@
-LAMMPS (11 May 2018)
-# hcp cobalt in a 3d periodic box
-
-clear
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	hcp 2.5071
-Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
-  1 by 2 by 2 MPI processor grid
-create_atoms 	1 box
-Created 500 atoms
-  Time spent = 0.000241518 secs
-
-# setting mass, mag. moments, and interactions for hcp cobalt
-
-mass		1 58.93
-
-#set 		group all spin/random 31 1.72
-set 		group all spin 1.72 0.0 0.0 1.0
-  500 settings made for spin
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-#pair_coeff 	* * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
-
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-fix 		3 all nve/spin lattice yes
-
-timestep	0.0001
-
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo          10
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		2000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 6.59954
-  ghost atom cutoff = 6.59954
-  binsize = 3.29977, bins = 4 7 7
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.314 | 7.314 Mbytes
-Step Time v_magnorm v_emag Temp TotEng 
-       0            0            1   -187.29499    100.00543   -2375.8943 
-      10        0.001            1   -187.29721    99.841045   -2375.8943 
-      20        0.002            1   -187.30385    99.349208   -2375.8943 
-      30        0.003            1   -187.31485    98.533905   -2375.8943 
-      40        0.004            1   -187.33011    97.401749   -2375.8943 
-      50        0.005            1   -187.34949    95.961938   -2375.8943 
-      60        0.006            1   -187.37283     94.22618   -2375.8943 
-      70        0.007            1   -187.39992    92.208606   -2375.8943 
-      80        0.008            1   -187.43051     89.92566   -2375.8943 
-      90        0.009            1   -187.46434     87.39597   -2375.8943 
-     100         0.01            1    -187.5011    84.640195   -2375.8943 
-     110        0.011            1   -187.54047    81.680862   -2375.8943 
-     120        0.012            1    -187.5821    78.542172   -2375.8943 
-     130        0.013            1   -187.62564    75.249797   -2375.8943 
-     140        0.014            1   -187.67069    71.830656   -2375.8943 
-     150        0.015            1   -187.71686    68.312673   -2375.8943 
-     160        0.016            1   -187.76377    64.724523   -2375.8943 
-     170        0.017            1   -187.81099    61.095365   -2375.8943 
-     180        0.018            1   -187.85814    57.454566   -2375.8943 
-     190        0.019            1   -187.90481    53.831412   -2375.8943 
-     200         0.02            1   -187.95061    50.254822   -2375.8943 
-     210        0.021            1   -187.99517    46.753056   -2375.8943 
-     220        0.022            1   -188.03812    43.353428   -2375.8943 
-     230        0.023            1   -188.07913    40.082023   -2375.8943 
-     240        0.024            1   -188.11787    36.963429   -2375.8943 
-     250        0.025            1   -188.15409    34.020481   -2375.8943 
-     260        0.026            1    -188.1875     31.27403   -2375.8943 
-     270        0.027            1   -188.21782     28.74271   -2375.8943 
-     280        0.028            1    -188.2449     26.44276   -2375.8943 
-     290        0.029            1   -188.26857    24.387875   -2375.8943 
-     300         0.03            1   -188.28877    22.589076   -2375.8944 
-     310        0.031            1   -188.30529    21.054615   -2375.8944 
-     320        0.032            1   -188.31814    19.789913   -2375.8944 
-     330        0.033            1    -188.3273    18.797563   -2375.8944 
-     340        0.034            1   -188.33284    18.077336   -2375.8944 
-     350        0.035            1   -188.33478    17.626237   -2375.8945 
-     360        0.036            1   -188.33319    17.438611   -2375.8945 
-     370        0.037            1   -188.32824    17.506247   -2375.8945 
-     380        0.038            1   -188.32007    17.818564   -2375.8945 
-     390        0.039            1   -188.30888    18.362769   -2375.8945 
-     400         0.04            1    -188.2949    19.124086   -2375.8945 
-     410        0.041            1   -188.27837    20.085983   -2375.8945 
-     420        0.042            1   -188.25957    21.230423   -2375.8945 
-     430        0.043            1   -188.23868    22.538112   -2375.8945 
-     440        0.044            1   -188.21604    23.988778   -2375.8945 
-     450        0.045            1   -188.19195    25.561447   -2375.8945 
-     460        0.046            1   -188.16672    27.234703   -2375.8945 
-     470        0.047            1   -188.14064    28.986964   -2375.8946 
-     480        0.048            1   -188.11402    30.796738   -2375.8946 
-     490        0.049            1   -188.08713    32.642869   -2375.8945 
-     500         0.05            1   -188.06032    34.504776   -2375.8945 
-     510        0.051            1   -188.03383    36.362662   -2375.8945 
-     520        0.052            1   -188.00793    38.197721   -2375.8945 
-     530        0.053            1   -187.98284    39.992314   -2375.8945 
-     540        0.054            1   -187.95884    41.730127   -2375.8945 
-     550        0.055            1   -187.93612    43.396298   -2375.8945 
-     560        0.056            1   -187.91489     44.97754   -2375.8945 
-     570        0.057            1   -187.89524    46.462224   -2375.8945 
-     580        0.058            1   -187.87735    47.840443   -2375.8945 
-     590        0.059            1    -187.8613    49.104064   -2375.8945 
-     600         0.06            1   -187.84719    50.246744   -2375.8945 
-     610        0.061            1   -187.83509     51.26393   -2375.8944 
-     620        0.062            1   -187.82506    52.152839   -2375.8944 
-     630        0.063            1   -187.81706    52.912413   -2375.8944 
-     640        0.064            1   -187.81109    53.543272   -2375.8944 
-     650        0.065            1   -187.80708    54.047636   -2375.8944 
-     660        0.066            1   -187.80499    54.429234   -2375.8944 
-     670        0.067            1    -187.8047    54.693202   -2375.8944 
-     680        0.068            1   -187.80613    54.845965   -2375.8944 
-     690        0.069            1   -187.80914    54.895106   -2375.8944 
-     700         0.07            1   -187.81356    54.849238   -2375.8944 
-     710        0.071            1   -187.81923     54.71786   -2375.8943 
-     720        0.072            1   -187.82608    54.511181   -2375.8943 
-     730        0.073            1   -187.83388    54.239987   -2375.8943 
-     740        0.074            1   -187.84244     53.91548   -2375.8943 
-     750        0.075            1   -187.85158    53.549112   -2375.8943 
-     760        0.076            1   -187.86112    53.152433   -2375.8943 
-     770        0.077            1   -187.87086    52.736925   -2375.8943 
-     780        0.078            1   -187.88063    52.313858   -2375.8943 
-     790        0.079            1   -187.89026    51.894138   -2375.8943 
-     800         0.08            1   -187.89958    51.488169   -2375.8943 
-     810        0.081            1   -187.90842    51.105725   -2375.8943 
-     820        0.082            1   -187.91663    50.755829   -2375.8943 
-     830        0.083            1   -187.92411    50.446651   -2375.8943 
-     840        0.084            1   -187.93071    50.185404   -2375.8943 
-     850        0.085            1   -187.93637    49.978262   -2375.8943 
-     860        0.086            1   -187.94099    49.830307   -2375.8943 
-     870        0.087            1    -187.9445    49.745473   -2375.8943 
-     880        0.088            1   -187.94685    49.726517   -2375.8943 
-     890        0.089            1   -187.94802    49.774999   -2375.8943 
-     900         0.09            1   -187.94799    49.891282   -2375.8943 
-     910        0.091            1   -187.94678    50.074549   -2375.8943 
-     920        0.092            1   -187.94441    50.322833   -2375.8943 
-     930        0.093            1   -187.94093    50.633063   -2375.8943 
-     940        0.094            1   -187.93639    51.001126   -2375.8943 
-     950        0.095            1   -187.93089    51.421938   -2375.8943 
-     960        0.096            1    -187.9245    51.889531   -2375.8943 
-     970        0.097            1   -187.91733    52.397148   -2375.8943 
-     980        0.098            1    -187.9095    52.937345   -2375.8943 
-     990        0.099            1   -187.90113    53.502108   -2375.8943 
-    1000          0.1            1   -187.89236    54.082966   -2375.8943 
-    1010        0.101            1   -187.88332    54.671115   -2375.8943 
-    1020        0.102            1   -187.87415    55.257545   -2375.8943 
-    1030        0.103            1   -187.86501    55.833162   -2375.8943 
-    1040        0.104            1   -187.85602    56.388915   -2375.8943 
-    1050        0.105            1   -187.84734    56.915918   -2375.8943 
-    1060        0.106            1   -187.83909    57.405575   -2375.8943 
-    1070        0.107            1   -187.83143    57.849686   -2375.8943 
-    1080        0.108            1   -187.82446    58.240564   -2375.8943 
-    1090        0.109            1    -187.8183    58.571132   -2375.8943 
-    1100         0.11            1   -187.81306    58.835016   -2375.8943 
-    1110        0.111            1   -187.80883    59.026633   -2375.8943 
-    1120        0.112            1    -187.8057    59.141258   -2375.8943 
-    1130        0.113            1   -187.80372     59.17509   -2375.8943 
-    1140        0.114            1   -187.80295    59.125305   -2375.8943 
-    1150        0.115            1   -187.80341    58.990092   -2375.8943 
-    1160        0.116            1   -187.80515     58.76868   -2375.8943 
-    1170        0.117            1   -187.80814    58.461352   -2375.8943 
-    1180        0.118            1   -187.81244    58.069457   -2375.8943 
-    1190        0.119            1   -187.81794    57.595377   -2375.8944 
-    1200         0.12            1   -187.82458    57.042514   -2375.8944 
-    1210        0.121            1   -187.83233    56.415256   -2375.8944 
-    1220        0.122            1   -187.84112    55.718931   -2375.8944 
-    1230        0.123            1   -187.85086    54.959744   -2375.8944 
-    1240        0.124            1   -187.86145    54.144707   -2375.8944 
-    1250        0.125            1   -187.87277    53.281562   -2375.8944 
-    1260        0.126            1   -187.88471    52.378686   -2375.8944 
-    1270        0.127            1   -187.89713       51.445   -2375.8944 
-    1280        0.128            1    -187.9099    50.489858   -2375.8944 
-    1290        0.129            1   -187.92288    49.522943   -2375.8944 
-    1300         0.13            1   -187.93591    48.554147   -2375.8944 
-    1310        0.131            1   -187.94886    47.593456   -2375.8944 
-    1320        0.132            1   -187.96157    46.650829   -2375.8944 
-    1330        0.133            1   -187.97391    45.736073   -2375.8944 
-    1340        0.134            1   -187.98573    44.858733   -2375.8944 
-    1350        0.135            1   -187.99691    44.027964   -2375.8944 
-    1360        0.136            1   -188.00731    43.252426   -2375.8944 
-    1370        0.137            1   -188.01678    42.540178   -2375.8943 
-    1380        0.138            1   -188.02529    41.898568   -2375.8943 
-    1390        0.139            1    -188.0327    41.334152   -2375.8943 
-    1400         0.14            1   -188.03894    40.852606   -2375.8943 
-    1410        0.141            1   -188.04396     40.45866   -2375.8944 
-    1420        0.142            1   -188.04768    40.156041   -2375.8944 
-    1430        0.143            1   -188.05007    39.947416   -2375.8944 
-    1440        0.144            1   -188.05107    39.834367   -2375.8944 
-    1450        0.145            1    -188.0507    39.817378   -2375.8944 
-    1460        0.146            1   -188.04898    39.895828   -2375.8944 
-    1470        0.147            1   -188.04595    40.068005   -2375.8945 
-    1480        0.148            1   -188.04164    40.331129   -2375.8945 
-    1490        0.149            1   -188.03603    40.681394   -2375.8945 
-    1500         0.15            1   -188.02929    41.114003   -2375.8945 
-    1510        0.151            1   -188.02148    41.623259   -2375.8945 
-    1520        0.152            1    -188.0127     42.20263   -2375.8945 
-    1530        0.153            1   -188.00302    42.844846   -2375.8945 
-    1540        0.154            1   -187.99255    43.541977   -2375.8945 
-    1550        0.155            1   -187.98148    44.285554   -2375.8945 
-    1560        0.156            1   -187.96989    45.066666   -2375.8945 
-    1570        0.157            1   -187.95793    45.876084   -2375.8945 
-    1580        0.158            1   -187.94574    46.704378   -2375.8945 
-    1590        0.159            1   -187.93346    47.542032   -2375.8945 
-    1600         0.16            1   -187.92122    48.379564   -2375.8945 
-    1610        0.161            1   -187.90916    49.207642   -2375.8945 
-    1620        0.162            1   -187.89742      50.0172   -2375.8945 
-    1630        0.163            1   -187.88613    50.799541   -2375.8945 
-    1640        0.164            1   -187.87536    51.546446   -2375.8944 
-    1650        0.165            1   -187.86531    52.250265   -2375.8944 
-    1660        0.166            1   -187.85604    52.904001   -2375.8944 
-    1670        0.167            1   -187.84765    53.501394   -2375.8944 
-    1680        0.168            1   -187.84021    54.036987   -2375.8944 
-    1690        0.169            1   -187.83379    54.506178   -2375.8944 
-    1700         0.17            1   -187.82846    54.905273   -2375.8944 
-    1710        0.171            1   -187.82424    55.231514   -2375.8944 
-    1720        0.172            1   -187.82117    55.483104   -2375.8944 
-    1730        0.173            1   -187.81922    55.659221   -2375.8944 
-    1740        0.174            1   -187.81843    55.760007   -2375.8944 
-    1750        0.175            1   -187.81881    55.786556   -2375.8944 
-    1760        0.176            1   -187.82029    55.740888   -2375.8944 
-    1770        0.177            1   -187.82284    55.625916   -2375.8944 
-    1780        0.178            1   -187.82639    55.445397   -2375.8944 
-    1790        0.179            1   -187.83088    55.203871   -2375.8944 
-    1800         0.18            1   -187.83623    54.906597   -2375.8944 
-    1810        0.181            1   -187.84235    54.559471   -2375.8944 
-    1820        0.182            1   -187.84913    54.168949   -2375.8944 
-    1830        0.183            1   -187.85646    53.741952   -2375.8943 
-    1840        0.184            1   -187.86424     53.28578   -2375.8943 
-    1850        0.185            1   -187.87239    52.807988   -2375.8943 
-    1860        0.186            1   -187.88077      52.3163   -2375.8943 
-    1870        0.187            1   -187.88925     51.81851   -2375.8943 
-    1880        0.188            1   -187.89772    51.322368   -2375.8943 
-    1890        0.189            1   -187.90605    50.835483   -2375.8943 
-    1900         0.19            1   -187.91415    50.365218   -2375.8943 
-    1910        0.191            1   -187.92189      49.9186   -2375.8943 
-    1920        0.192            1   -187.92917    49.502222   -2375.8943 
-    1930        0.193            1   -187.93591    49.122167   -2375.8943 
-    1940        0.194            1   -187.94198    48.783928   -2375.8943 
-    1950        0.195            1   -187.94737    48.492348   -2375.8943 
-    1960        0.196            1   -187.95199     48.25154   -2375.8943 
-    1970        0.197            1   -187.95576    48.064862   -2375.8943 
-    1980        0.198            1   -187.95866    47.934875   -2375.8943 
-    1990        0.199            1   -187.96065    47.863314   -2375.8943 
-    2000          0.2            1   -187.96171    47.851079   -2375.8943 
-Loop time of 4.40076 on 4 procs for 2000 steps with 500 atoms
-
-Performance: 3.927 ns/day, 6.112 hours/ns, 454.467 timesteps/s
-96.2% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2934     | 1.3683     | 1.432      |   4.2 | 31.09
-Neigh   | 0.005039   | 0.0053418  | 0.0054908  |   0.2 |  0.12
-Comm    | 0.12642    | 0.1922     | 0.26891    |  11.6 |  4.37
-Output  | 0.39256    | 0.40875    | 0.43431    |   2.5 |  9.29
-Modify  | 2.395      | 2.4202     | 2.4352     |   1.0 | 54.99
-Other   |            | 0.006007   |            |       |  0.14
-
-Nlocal:    125 ave 130 max 122 min
-Histogram: 1 1 0 1 0 0 0 0 0 1
-Nghost:    1324 ave 1330 max 1316 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-Neighs:    6747 ave 6959 max 6652 min
-Histogram: 2 1 0 0 0 0 0 0 0 1
-FullNghs:  13494 ave 14060 max 13186 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-
-Total # of neighbors = 53976
-Ave neighs/atom = 107.952
-Neighbor list builds = 12
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:04
diff --git a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1
new file mode 100644
index 0000000000..781e2264a7
--- /dev/null
+++ b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1
@@ -0,0 +1,219 @@
+LAMMPS (30 Oct 2019)
+# hcp cobalt in a 3d periodic box
+
+clear
+units	 	metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	hcp 2.5071
+Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 500 atoms
+  create_atoms CPU = 0.00105 secs
+
+# setting mass, mag. moments, and interactions for hcp cobalt
+
+mass		1 58.93
+
+set 		group all spin/random 31 1.72
+  500 settings made for spin/random
+#set 		group all spin 1.72 0.0 0.0 1.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
+#pair_coeff 	* * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix 		1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
+#fix 		2 all langevin/spin 0.0 0.0 21
+fix 		2 all langevin/spin 0.0 0.1 21
+fix 		3 all nve/spin lattice moving
+
+timestep	0.0001
+
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp press etotal
+thermo          10
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.59954
+  ghost atom cutoff = 6.59954
+  binsize = 3.29977, bins = 4 7 7
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes
+Step Time v_magnorm v_emag Temp Press TotEng 
+       0            0  0.076558814   -5.1073764    100.00543   -552.75983   -2189.4486 
+      10        0.001  0.074494403   -6.2746901    100.01038   -1571.7966   -2190.0317 
+      20        0.002  0.072366265   -7.4280779    99.885587   -2535.9845   -2190.5874 
+      30        0.003  0.070127018   -8.5667999    99.611653   -3445.9872   -2191.1169 
+      40        0.004  0.067755946   -9.6899272    99.164813   -4302.5715   -2191.6215 
+      50        0.005  0.065261592    -10.79648    98.520535   -5107.2841    -2192.103 
+      60        0.006  0.062676613   -11.885341    97.657148   -5862.7198   -2192.5638 
+      70        0.007  0.060046709   -12.955115    96.558718   -6572.0571   -2193.0064 
+      80        0.008  0.057417313   -14.004096    95.216748   -7238.1396   -2193.4327 
+      90        0.009  0.054822275   -15.030416    93.630634   -7862.5226   -2193.8437 
+     100         0.01  0.052277835   -16.032345     91.80711   -8445.2646   -2194.2391 
+     110        0.011  0.049783153   -17.008652    89.759163   -8985.5937   -2194.6181 
+     120        0.012  0.047326373   -17.958895    87.504922   -9483.1141     -2194.98 
+     130        0.013  0.044893289   -18.883574    85.066818   -9938.8838   -2195.3247 
+     140        0.014  0.042474822   -19.784052    82.471014   -10355.911   -2195.6533 
+     150        0.015  0.040070404   -20.662271    79.746901   -10739.081   -2195.9677 
+     160        0.016  0.037686856   -21.520294    76.926428   -11094.793   -2196.2709 
+     170        0.017  0.035334961   -22.359822    74.043181   -11430.247   -2196.5659 
+     180        0.018  0.033026799   -23.181822    71.131269   -11752.268   -2196.8556 
+     190        0.019  0.030775544   -23.986406    68.224204   -12065.774   -2197.1412 
+     200         0.02  0.028597121   -24.773013    65.353995   -12372.712   -2197.4226 
+     210        0.021  0.026511775   -25.540835     62.55053   -12672.055   -2197.6975 
+     220        0.022   0.02454383   -26.289327    59.841288   -12961.112   -2197.9631 
+     230        0.023   0.02271918   -27.018625    57.251361   -13237.544   -2198.2165 
+     240        0.024  0.021061271   -27.729714     54.80373   -13501.028   -2198.4564 
+     250        0.025  0.019587072    -28.42449    52.519717   -13754.325   -2198.6833 
+     260        0.026  0.018304494   -29.105398    50.419388   -14002.718   -2198.8994 
+     270        0.027  0.017211977   -29.775134    48.521812   -14253.089   -2199.1079 
+     280        0.028  0.016300002   -30.436204    46.845075   -14512.437   -2199.3119 
+     290        0.029  0.015553519   -31.090499    45.405985    -14786.53   -2199.5143 
+     300         0.03  0.014954102   -31.739026    44.219544   -15079.165   -2199.7168 
+     310        0.031  0.014481189   -32.381585    43.298175   -15391.531   -2199.9198 
+     320        0.032  0.014112494   -33.016984    42.650874   -15722.828   -2200.1226 
+     330        0.033  0.013824206   -33.643289    42.282535   -16070.874    -2200.324 
+     340        0.034  0.013591568   -34.258323     42.19365   -16433.065   -2200.5226 
+     350        0.035  0.013390035   -34.860184    42.380506   -16807.186   -2200.7174 
+     360        0.036   0.01319679   -35.447655    42.835832   -17191.816   -2200.9077 
+     370        0.037  0.012992271   -36.020512    43.549656   -17586.676   -2201.0935 
+     380        0.038  0.012761486   -36.579332    44.510078   -17991.857   -2201.2754 
+     390        0.039  0.012494918   -37.125414    45.703757   -18407.738   -2201.4538 
+     400         0.04    0.0121888   -37.660321    47.115967   -18834.276   -2201.6292 
+     410        0.041  0.011844474   -38.185489    48.730291   -19270.674   -2201.8019 
+     420        0.042  0.011466715    -38.70192    50.528119   -19715.276   -2201.9716 
+     430        0.043  0.011061388    -39.21005    52.488204    -20165.66   -2202.1377 
+     440        0.044  0.010633241   -39.709778    54.586528   -20618.997   -2202.2998 
+     450        0.045  0.010184696   -40.200724     56.79654   -21072.538   -2202.4571 
+     460        0.046 0.0097161044   -40.682449    59.089699   -21523.873   -2202.6094 
+     470        0.047 0.0092271788   -41.154614    61.436133   -21970.922   -2202.7565 
+     480        0.048 0.0087187266   -41.617256    63.805414    -22412.32   -2202.8989 
+     490        0.049 0.0081937768   -42.070708    66.167399   -22847.061    -2203.037 
+     500         0.05 0.0076576327    -42.51563    68.493235   -23274.619    -2203.172 
+     510        0.051 0.0071170477   -42.952841    70.756444   -23694.559   -2203.3046 
+     520        0.052  0.006579078   -43.383338    72.933996   -24106.717   -2203.4358 
+     530        0.053  0.006050144   -43.807962    75.007131   -24510.338   -2203.5662 
+     540        0.054 0.0055354475   -44.227552    76.961803   -24904.495   -2203.6957 
+     550        0.055 0.0050386503    -44.64268    78.788647   -25287.341   -2203.8241 
+     560        0.056 0.0045617699   -45.053996      80.4825    -25657.11   -2203.9504 
+     570        0.057 0.0041054334   -45.461923    82.041527   -26011.443   -2204.0737 
+     580        0.058  0.003669689   -45.866895    83.466142   -26348.265   -2204.1931 
+     590        0.059 0.0032553824   -46.269219    84.757926   -26665.834   -2204.3077 
+     600         0.06 0.0028655752   -46.669125    85.918711    -26963.24   -2204.4173 
+     610        0.061 0.0025060765   -47.066641        86.95   -27240.331   -2204.5218 
+     620        0.062 0.0021839971   -47.461566    87.852838   -27497.728   -2204.6218 
+     630        0.063 0.0019039581   -47.853462    88.628142   -27736.503   -2204.7177 
+     640        0.064 0.0016633855   -48.241747    89.277364    -27957.91     -2204.81 
+     650        0.065 0.0014502904   -48.625803    89.803307    -28163.11    -2204.899 
+     660        0.066 0.0012463786   -49.005026    90.210807   -28352.881   -2204.9847 
+     670        0.067 0.0010345087   -49.378935    90.507107   -28527.721   -2205.0668 
+     680        0.068 0.00080788134   -49.747325    90.701795   -28688.395   -2205.1453 
+     690        0.069  0.000586442   -50.110227     90.80636   -28836.094     -2205.22 
+     700         0.07 0.00046855102   -50.467799    90.833539   -28972.361   -2205.2911 
+     710        0.071 0.00061091693    -50.82044    90.796649    -29099.44   -2205.3592 
+     720        0.072 0.00094960177   -51.168606    90.709122   -29219.676   -2205.4249 
+     730        0.073 0.0013742455   -51.512913    90.584346   -29335.643   -2205.4887 
+     740        0.074 0.0018397629   -51.853957    90.435783   -29449.521   -2205.5511 
+     750        0.075 0.0023216474   -52.192407    90.277231   -29563.316   -2205.6124 
+     760        0.076 0.0028000512   -52.528883    90.123061   -29678.726   -2205.6729 
+     770        0.077 0.0032569295   -52.863859     89.98824   -29797.079   -2205.7329 
+     780        0.078 0.0036765431   -53.197843    89.888047   -29919.964   -2205.7925 
+     790        0.079 0.0040467094   -53.530921    89.837568   -30048.271   -2205.8521 
+     800         0.08 0.0043597837   -53.862938    89.850978   -30182.622   -2205.9119 
+     810        0.081 0.0046129296   -54.193489    89.940884   -30323.293   -2205.9718 
+     820        0.082 0.0048076151   -54.522077    90.117797   -30470.468   -2206.0321 
+     830        0.083  0.004948533    -54.84813    90.389814   -30624.056   -2206.0926 
+     840        0.084 0.0050423324   -55.171024    90.762454   -30783.658   -2206.1532 
+     850        0.085 0.0050965581   -55.490357    91.238681   -30949.141   -2206.2139 
+     860        0.086 0.0051190641   -55.805904    91.818973     -31120.5   -2206.2745 
+     870        0.087 0.0051180301   -56.117429    92.501449   -31297.412   -2206.3349 
+     880        0.088 0.0051024116   -56.424751    93.281992   -31479.436   -2206.3949 
+     890        0.089  0.005082454   -56.727832    94.154367   -31666.293   -2206.4544 
+     900         0.09 0.0050697645   -57.026442    95.110386   -31857.043    -2206.513 
+     910        0.091 0.0050765431   -57.320291    96.140056   -32050.436   -2206.5703 
+     920        0.092 0.0051139309   -57.609075    97.231838   -32245.079   -2206.6257 
+     930        0.093 0.0051899535    -57.89236    98.372982   -32439.141   -2206.6788 
+     940        0.094 0.0053078572   -58.169742     99.54995   -32630.727   -2206.7288 
+     950        0.095 0.0054654923    -58.44083    100.74893   -32817.882   -2206.7752 
+     960        0.096 0.0056558757   -58.705483    101.95638   -32999.116   -2206.8176 
+     970        0.097 0.0058685513   -58.963698    103.15953   -33173.159   -2206.8557 
+     980        0.098 0.0060912487   -59.215624    104.34681   -33338.961   -2206.8893 
+     990        0.099 0.0063114886   -59.461806    105.50819   -33496.345   -2206.9188 
+    1000          0.1 0.0065179843   -59.702883    106.63524   -33645.259   -2206.9444 
+Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms
+
+Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.6241     | 2.6241     | 2.6241     |   0.0 | 50.43
+Neigh   | 0.01424    | 0.01424    | 0.01424    |   0.0 |  0.27
+Comm    | 0.041207   | 0.041207   | 0.041207   |   0.0 |  0.79
+Output  | 0.0090086  | 0.0090086  | 0.0090086  |   0.0 |  0.17
+Modify  | 2.5084     | 2.5084     | 2.5084     |   0.0 | 48.21
+Other   |            | 0.006008   |            |       |  0.12
+
+Nlocal:    500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2442 ave 2442 max 2442 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    27581 ave 27581 max 27581 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  55162 ave 55162 max 55162 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 55162
+Ave neighs/atom = 110.324
+Neighbor list builds = 7
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:05
diff --git a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4
new file mode 100644
index 0000000000..de00d5be32
--- /dev/null
+++ b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4
@@ -0,0 +1,219 @@
+LAMMPS (30 Oct 2019)
+# hcp cobalt in a 3d periodic box
+
+clear
+units	 	metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	hcp 2.5071
+Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 500 atoms
+  create_atoms CPU = 0.00101995 secs
+
+# setting mass, mag. moments, and interactions for hcp cobalt
+
+mass		1 58.93
+
+set 		group all spin/random 31 1.72
+  500 settings made for spin/random
+#set 		group all spin 1.72 0.0 0.0 1.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
+#pair_coeff 	* * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
+fix 		1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
+#fix 		2 all langevin/spin 0.0 0.0 21
+fix 		2 all langevin/spin 0.0 0.1 21
+fix 		3 all nve/spin lattice moving
+
+timestep	0.0001
+
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp press etotal
+thermo          10
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.59954
+  ghost atom cutoff = 6.59954
+  binsize = 3.29977, bins = 4 7 7
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes
+Step Time v_magnorm v_emag Temp Press TotEng 
+       0            0  0.076558814   -5.1073764    100.00543   -552.75983   -2190.3478 
+      10        0.001  0.074494512   -6.2728301    99.980769   -1570.0726   -2191.5261 
+      20        0.002  0.072367013   -7.4259977    99.847801   -2531.5119   -2192.6655 
+      30        0.003  0.070129365    -8.566306    99.586282   -3438.1309   -2193.7672 
+      40        0.004  0.067761178   -9.6929189    99.171132    -4291.017   -2194.8323 
+      50        0.005  0.065270916     -10.8048    98.575397   -5091.9111   -2195.8628 
+      60        0.006  0.062690557   -11.900573    97.773618   -5843.4528   -2196.8612 
+      70        0.007  0.060064592   -12.978381    96.745047    -6548.726   -2197.8306 
+      80        0.008   0.05743694   -14.035923    95.476292   -7210.2954    -2198.773 
+      90        0.009  0.054839883    -15.07074    93.963026   -7829.4252    -2199.689 
+     100         0.01  0.052288504    -16.08066    92.210482   -8405.9983   -2200.5773 
+     110        0.011  0.049782155   -17.064251    90.232741   -8939.3051   -2201.4357 
+     120        0.012  0.047311759   -18.021135    88.051042   -9429.1353   -2202.2626 
+     130        0.013  0.044869196   -18.952065    85.691573   -9876.5628   -2203.0575 
+     140        0.014  0.042453961   -19.858739     83.18315   -10284.249   -2203.8215 
+     150        0.015  0.040074171   -20.743348    80.555177   -10656.417   -2204.5569 
+     160        0.016  0.037742459      -21.608    77.836156   -10998.818   -2205.2677 
+     170        0.017  0.035470168   -22.454209    75.052994   -11318.525   -2205.9587 
+     180        0.018  0.033263447   -23.282658    72.231211   -11623.118   -2206.6354 
+     190        0.019  0.031122821   -24.093311    69.395936   -11919.248   -2207.3023 
+     200         0.02  0.029045634    -24.88579    66.573223   -12211.306   -2207.9613 
+     210        0.021  0.027029857   -25.659817    63.791041   -12500.812   -2208.6115 
+     220        0.022  0.025077742   -26.415541    61.079413   -12787.018   -2209.2498 
+     230        0.023  0.023198048   -27.153652    58.469604   -13068.277   -2209.8722 
+     240        0.024   0.02140599   -27.875313    55.992687   -13343.621   -2210.4756 
+     250        0.025  0.019720922   -28.581973    53.678031    -13613.86   -2211.0588 
+     260        0.026  0.018162738   -29.275283    51.552191    -13882.15   -2211.6232 
+     270        0.027  0.016748514   -29.956802    49.638467   -14153.137   -2212.1718 
+     280        0.028   0.01549075   -30.628043    47.957071   -14432.246   -2212.7087 
+     290        0.029  0.014397611   -31.290177    46.525552   -14724.005   -2213.2371 
+     300         0.03  0.013474315   -31.943984    45.359085   -15031.315    -2213.759 
+     310        0.031  0.012723957   -32.589853     44.47023   -15355.595    -2214.275 
+     320        0.032  0.012146358   -33.227585    43.868153   -15696.845   -2214.7851 
+     330        0.033  0.011734827   -33.856656    43.557623   -16054.887    -2215.289 
+     340        0.034  0.011472508   -34.476313    43.538346    -16429.77   -2215.7871 
+     350        0.035  0.011330772   -35.085716    43.805034   -16821.627   -2216.2802 
+     360        0.036  0.011271169   -35.684147    44.348312    -17230.21   -2216.7687 
+     370        0.037   0.01125027   -36.271215    45.156046   -17654.485   -2217.2524 
+     380        0.038  0.011225354   -36.847053    46.214576   -18092.623   -2217.7301 
+     390        0.039  0.011159026   -37.412284    47.509345   -18542.156   -2218.2003 
+     400         0.04  0.011022073   -37.967916    49.024843   -19000.554   -2218.6614 
+     410        0.041   0.01079477   -38.515123    50.744046   -19465.713   -2219.1128 
+     420        0.042  0.010467095   -39.054921    52.647653   -19935.873   -2219.5544 
+     430        0.043  0.010038219   -39.588034    54.713405   -20409.666   -2219.9869 
+     440        0.044 0.0095155267   -40.114703    56.915658   -20885.556   -2220.4109 
+     450        0.045 0.0089134996   -40.634722    59.225397   -21361.621   -2220.8268 
+     460        0.046 0.0082528918   -41.147681    61.610799   -21835.762   -2221.2347 
+     470        0.047 0.0075606723   -41.653088    64.038349   -22305.687   -2221.6343 
+     480        0.048 0.0068707613   -42.150486    66.474377   -22768.948   -2222.0253 
+     490        0.049 0.0062249854   -42.639704    68.886721   -23223.418   -2222.4076 
+     500         0.05 0.0056723593   -43.120772     71.24617   -23667.077   -2222.7814 
+     510        0.051   0.00526312    -43.59404    73.527392   -24098.459    -2223.147 
+     520        0.052 0.0050342241   -44.059917    75.709206   -24516.163   -2223.5051 
+     530        0.053 0.0049906301   -44.518898    77.774314   -24919.192   -2223.8564 
+     540        0.054 0.0050976586   -44.971364    79.708763   -25306.611   -2224.2014 
+     550        0.055 0.0052941974   -45.417577    81.501347    -25677.67   -2224.5405 
+     560        0.056 0.0055157717   -45.857628    83.143173   -26031.673   -2224.8736 
+     570        0.057 0.0057113414   -46.291426    84.627457   -26367.904   -2225.2003 
+     580        0.058 0.0058493207   -46.718709    85.949497     -26685.6     -2225.52 
+     590        0.059 0.0059162201   -47.139052     87.10679   -26984.124   -2225.8316 
+     600         0.06 0.0059118584   -47.551892    88.099176   -27263.145   -2226.1347 
+     610        0.061  0.005843747   -47.956571    88.928929   -27522.773   -2226.4287 
+     620        0.062 0.0057222223   -48.352422    89.600763   -27763.549   -2226.7139 
+     630        0.063 0.0055570967   -48.738876     90.12173   -27986.321   -2226.9905 
+     640        0.064 0.0053558993   -49.115723    90.501081   -28192.238   -2227.2593 
+     650        0.065 0.0051233209   -49.483122    90.750056     -28382.3   -2227.5205 
+     660        0.066 0.0048614512   -49.841791    90.881635   -28557.623   -2227.7746 
+     670        0.067 0.0045706003   -50.192974    90.910245   -28719.422   -2228.0219 
+     680        0.068 0.0042506564   -50.538196    90.851397   -28868.809   -2228.2627 
+     690        0.069 0.0039028575   -50.879364    90.721317   -29007.619   -2228.4973 
+     700         0.07 0.0035319814   -51.218193    90.536521   -29137.623   -2228.7265 
+     710        0.071 0.0031491486   -51.556251    90.313501   -29261.193   -2228.9511 
+     720        0.072 0.0027758205   -51.894643    90.068503   -29380.924   -2229.1724 
+     730        0.073  0.002449449   -52.233987    89.817462   -29499.606   -2229.3917 
+     740        0.074 0.0022276613   -52.574465     89.57612   -29620.196   -2229.6103 
+     750        0.075 0.0021767124   -52.915641    89.360246   -29744.882    -2229.829 
+     760        0.076 0.0023310362   -53.256843    89.185838   -29875.573   -2230.0485 
+     770        0.077 0.0026637349   -53.597197    89.069228   -30013.477   -2230.2685 
+     780        0.078 0.0031129938    -53.93565    89.026943   -30158.812   -2230.4882 
+     790        0.079 0.0036204667   -54.271339    89.075322   -30311.602   -2230.7066 
+     800         0.08 0.0041448552   -54.603455    89.229912   -30471.244   -2230.9226 
+     810        0.081 0.0046613106   -54.931421    89.504766   -30636.938   -2231.1352 
+     820        0.082 0.0051580947   -55.255056    89.911726   -30808.087   -2231.3434 
+     830        0.083 0.0056329652   -55.574491    90.459766   -30984.153   -2231.5469 
+     840        0.084 0.0060893356   -55.890024    91.154456   -31164.372   -2231.7452 
+     850        0.085 0.0065324419   -56.202052    91.997528   -31347.792   -2231.9379 
+     860        0.086 0.0069661977   -56.511206    92.986622   -31533.977   -2232.1249 
+     870        0.087 0.0073913051   -56.817814    94.115192    -31721.92    -2232.306 
+     880        0.088 0.0078048547   -57.122061    95.372548   -31910.795   -2232.4809 
+     890        0.089  0.008201165   -57.423984    96.744135   -32100.108     -2232.65 
+     900         0.09 0.0085732702   -57.723377    98.212046   -32289.532   -2232.8136 
+     910        0.091 0.0089144724   -58.019938    99.755667   -32479.154   -2232.9728 
+     920        0.092 0.0092194916   -58.313266    101.35254   -32669.227   -2233.1285 
+     930        0.093 0.0094849872   -58.602956    102.97932   -32860.091   -2233.2822 
+     940        0.094 0.0097093572   -58.888668    104.61271   -33051.981   -2233.4348 
+     950        0.095 0.0098920175   -59.169925    106.23045   -33244.279   -2233.5871 
+     960        0.096   0.01003244    -59.44662    107.81212   -33436.562   -2233.7396 
+     970        0.097  0.010129313   -59.718668    109.33976   -33627.714   -2233.8925 
+     980        0.098  0.010180127   -59.986126    110.79823   -33816.218   -2234.0455 
+     990        0.099  0.010181304    -60.24929    112.17528   -34000.522   -2234.1984 
+    1000          0.1   0.01012881   -60.508632    113.46137   -34179.052   -2234.3508 
+Loop time of 2.93788 on 4 procs for 1000 steps with 500 atoms
+
+Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.72349    | 0.73783    | 0.7554     |   1.3 | 25.11
+Neigh   | 0.00353    | 0.0036981  | 0.0038559  |   0.2 |  0.13
+Comm    | 0.12285    | 0.14476    | 0.16041    |   3.6 |  4.93
+Output  | 0.0046515  | 0.0047909  | 0.0050418  |   0.2 |  0.16
+Modify  | 2.0407     | 2.0439     | 2.0482     |   0.2 | 69.57
+Other   |            | 0.00288    |            |       |  0.10
+
+Nlocal:    125 ave 136 max 119 min
+Histogram: 1 1 1 0 0 0 0 0 0 1
+Nghost:    1324 ave 1331 max 1310 min
+Histogram: 1 0 0 0 0 0 0 0 2 1
+Neighs:    6897.25 ave 7552 max 6604 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+FullNghs:  13794.5 ave 15117 max 13164 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 55178
+Ave neighs/atom = 110.356
+Neighbor list builds = 7
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:02
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
index 34f7fea0d3..9c256338a2 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
@@ -11,7 +11,7 @@ boundary 	p p p
 atom_modify 	map array 
 
 lattice 	bcc 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
 create_box 	1 box
 create_atoms 	1 box
 
@@ -56,4 +56,4 @@ thermo          50
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		2000
+run 		100
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
index f694bc5ddc..560fcbb650 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
@@ -11,7 +11,7 @@ boundary 	p p p
 atom_modify 	map array 
 
 lattice 	bcc 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
 create_box 	1 box
 create_atoms 	1 box
 
@@ -58,4 +58,4 @@ thermo          50
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		2000
+run 		100
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
index 4175038ade..28d79e3d3e 100644
--- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
@@ -11,7 +11,7 @@ boundary 	p p p
 atom_modify 	map array 
 
 lattice 	bcc 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
 create_box 	1 box
 create_atoms 	1 box
 
@@ -59,4 +59,4 @@ thermo          50
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
 dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		2000
+run 		100
diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1
new file mode 100644
index 0000000000..c2af23d167
--- /dev/null
+++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1
@@ -0,0 +1,125 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 3456 atoms
+  create_atoms CPU = 0.000741005 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  3456 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff      * * spin/dipole/cut 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		100
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.1
+  ghost atom cutoff = 8.1
+  binsize = 4.05, bins = 9 9 9
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) pair spin/dipole/cut, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1 1.0737264e-35   -768.37511   -15175.868   -15131.207 
+      50        0.005           -1 -2.7722752e-10 -2.1828666e-10            1 6.8846921e-09   -768.35793   -15174.244   -15131.215 
+     100         0.01           -1 -2.0983066e-09 -1.7330951e-09            1 1.0038885e-08   -768.30868   -15169.656    -15131.24 
+Loop time of 7.86359 on 1 procs for 100 steps with 3456 atoms
+
+Performance: 0.110 ns/day, 218.433 hours/ns, 12.717 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.6134     | 3.6134     | 3.6134     |   0.0 | 45.95
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.014062   | 0.014062   | 0.014062   |   0.0 |  0.18
+Output  | 0.006057   | 0.006057   | 0.006057   |   0.0 |  0.08
+Modify  | 4.226      | 4.226      | 4.226      |   0.0 | 53.74
+Other   |            | 0.004064   |            |       |  0.05
+
+Nlocal:    3456 ave 3456 max 3456 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7289 ave 7289 max 7289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    290304 ave 290304 max 290304 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  580608 ave 580608 max 580608 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 580608
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:07
diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4
new file mode 100644
index 0000000000..1f8157bb29
--- /dev/null
+++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4
@@ -0,0 +1,125 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 3456 atoms
+  create_atoms CPU = 0.00090003 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  3456 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff      * * spin/dipole/cut 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		100
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.1
+  ghost atom cutoff = 8.1
+  binsize = 4.05, bins = 9 9 9
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) pair spin/dipole/cut, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1 1.0737264e-35   -768.37511   -15560.055   -15515.394 
+      50        0.005           -1 9.6204015e-11 -3.3767807e-10            1 6.6905249e-09   -768.35767   -15558.438   -15515.394 
+     100         0.01           -1 7.8881609e-10 -2.7017321e-09            1 9.8111281e-09   -768.30769   -15553.868   -15515.394 
+Loop time of 2.29116 on 4 procs for 100 steps with 3456 atoms
+
+Performance: 0.377 ns/day, 63.643 hours/ns, 43.646 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.92259    | 0.92963    | 0.93393    |   0.4 | 40.57
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.02284    | 0.027597   | 0.035185   |   2.8 |  1.20
+Output  | 0.0018489  | 0.0018544  | 0.0018642  |   0.0 |  0.08
+Modify  | 1.3296     | 1.3303     | 1.3308     |   0.0 | 58.06
+Other   |            | 0.001818   |            |       |  0.08
+
+Nlocal:    864 ave 864 max 864 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    3785 ave 3785 max 3785 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    72576 ave 72576 max 72576 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  145152 ave 145152 max 145152 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 580608
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:02
diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1
new file mode 100644
index 0000000000..9a38445af5
--- /dev/null
+++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1
@@ -0,0 +1,135 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 3456 atoms
+  create_atoms CPU = 0.00166988 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  3456 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff	* * spin/dipole/long 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+kspace_style 	ewald/dipole/spin 1.0e-4
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		100
+EwaldDipoleSpin initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:323)
+  G vector (1/distance) = 0.324623
+  estimated absolute RMS force accuracy = 9.55526e-84
+  estimated relative force accuracy = 6.63576e-85
+  KSpace vectors: actual max1d max3d = 2084 10 4630
+                  kxmax kymax kzmax  = 10 10 10
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.1
+  ghost atom cutoff = 8.1
+  binsize = 4.05, bins = 9 9 9
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) pair spin/dipole/long, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1 2.5872886e-37   -767.88567    -15175.39   -15130.729 
+      50        0.005           -1 4.3660916e-09 -2.1918692e-09            1 5.3480999e-10   -767.86847   -15173.766   -15130.738 
+     100         0.01           -1 9.9854966e-09 -4.2823677e-09            1 2.3267629e-09   -767.81917   -15169.178   -15130.762 
+Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms
+
+Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.8022     | 4.8022     | 4.8022     |   0.0 | 19.26
+Kspace  | 10.337     | 10.337     | 10.337     |   0.0 | 41.46
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.013856   | 0.013856   | 0.013856   |   0.0 |  0.06
+Output  | 0.007138   | 0.007138   | 0.007138   |   0.0 |  0.03
+Modify  | 9.7705     | 9.7705     | 9.7705     |   0.0 | 39.18
+Other   |            | 0.004077   |            |       |  0.02
+
+Nlocal:    3456 ave 3456 max 3456 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7289 ave 7289 max 7289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    290304 ave 290304 max 290304 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  580608 ave 580608 max 580608 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 580608
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:25
diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4
new file mode 100644
index 0000000000..306799f576
--- /dev/null
+++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4
@@ -0,0 +1,135 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 3456 atoms
+  create_atoms CPU = 0.00088191 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  3456 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff	* * spin/dipole/long 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+kspace_style 	ewald/dipole/spin 1.0e-4
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		100
+EwaldDipoleSpin initialization ...
+  using 12-bit tables for long-range coulomb (../kspace.cpp:323)
+  G vector (1/distance) = 0.324623
+  estimated absolute RMS force accuracy = 9.29828e-84
+  estimated relative force accuracy = 6.4573e-85
+  KSpace vectors: actual max1d max3d = 2084 10 4630
+                  kxmax kymax kzmax  = 10 10 10
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.1
+  ghost atom cutoff = 8.1
+  binsize = 4.05, bins = 9 9 9
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) pair spin/dipole/long, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1 3.5107565e-37   -767.88567   -15559.577   -15514.916 
+      50        0.005           -1 4.3196063e-09 -2.1966927e-09            1 5.1719577e-10   -767.86822    -15557.96   -15514.916 
+     100         0.01           -1 9.7636593e-09 -4.3236953e-09            1 2.2443181e-09   -767.81819    -15553.39   -15514.916 
+Loop time of 6.80139 on 4 procs for 100 steps with 3456 atoms
+
+Performance: 0.127 ns/day, 188.927 hours/ns, 14.703 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.248      | 1.2649     | 1.2816     |   1.1 | 18.60
+Kspace  | 2.523      | 2.5743     | 2.6505     |   3.0 | 37.85
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.029461   | 0.087268   | 0.13754    |  13.0 |  1.28
+Output  | 0.0018618  | 0.001869   | 0.0018811  |   0.0 |  0.03
+Modify  | 2.8692     | 2.8709     | 2.8741     |   0.1 | 42.21
+Other   |            | 0.002119   |            |       |  0.03
+
+Nlocal:    864 ave 864 max 864 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    3785 ave 3785 max 3785 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    72576 ave 72576 max 72576 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  145152 ave 145152 max 145152 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 580608
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:06
diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1
new file mode 100644
index 0000000000..b0e87d786d
--- /dev/null
+++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1
@@ -0,0 +1,137 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 3456 atoms
+  create_atoms CPU = 0.00166583 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  3456 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff	* * spin/dipole/long 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+kspace_style 	pppm/dipole/spin 1.0e-4
+kspace_modify 	compute yes
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		100
+PPPMDipoleSpin initialization ...
+  G vector (1/distance) = 0.329367
+  grid = 20 20 20
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00175808
+  estimated relative force accuracy = 0.000122092
+  using double precision FFTs
+  3d grid and FFT values/proc = 15625 8000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.1
+  ghost atom cutoff = 8.1
+  binsize = 4.05, bins = 9 9 9
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) pair spin/dipole/long, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1 3.7996771e-37   -767.89759   -15175.402   -15130.741 
+      50        0.005           -1 3.6585337e-09 -1.9445403e-09            1 5.1405121e-10   -767.88039   -15173.779    -15130.75 
+     100         0.01           -1 7.3585728e-09 -3.8640878e-09            1 2.0194927e-09   -767.83109   -15169.191   -15130.774 
+Loop time of 15.3615 on 1 procs for 100 steps with 3456 atoms
+
+Performance: 0.056 ns/day, 426.709 hours/ns, 6.510 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.8418     | 4.8418     | 4.8418     |   0.0 | 31.52
+Kspace  | 0.66626    | 0.66626    | 0.66626    |   0.0 |  4.34
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.014248   | 0.014248   | 0.014248   |   0.0 |  0.09
+Output  | 0.0064788  | 0.0064788  | 0.0064788  |   0.0 |  0.04
+Modify  | 9.8279     | 9.8279     | 9.8279     |   0.0 | 63.98
+Other   |            | 0.00478    |            |       |  0.03
+
+Nlocal:    3456 ave 3456 max 3456 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7289 ave 7289 max 7289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    290304 ave 290304 max 290304 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  580608 ave 580608 max 580608 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 580608
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:16
diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4
new file mode 100644
index 0000000000..4fbd0eb52b
--- /dev/null
+++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4
@@ -0,0 +1,137 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 3456 atoms
+  create_atoms CPU = 0.00123286 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  3456 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff	* * spin/dipole/long 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+kspace_style 	pppm/dipole/spin 1.0e-4
+kspace_modify 	compute yes
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		100
+PPPMDipoleSpin initialization ...
+  G vector (1/distance) = 0.329367
+  grid = 20 20 20
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00175808
+  estimated relative force accuracy = 0.000122092
+  using double precision FFTs
+  3d grid and FFT values/proc = 5625 2000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.1
+  ghost atom cutoff = 8.1
+  binsize = 4.05, bins = 9 9 9
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) pair spin/dipole/long, perpetual, copy from (2)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1 2.3173191e-37   -767.89759    -15559.59   -15514.929 
+      50        0.005           -1 3.6593054e-09 -1.9379563e-09            1 4.9747018e-10   -767.88014   -15557.972   -15514.929 
+     100         0.01           -1 7.3731919e-09 -3.8151563e-09            1 1.9544299e-09    -767.8301   -15553.402   -15514.929 
+Loop time of 4.4084 on 4 procs for 100 steps with 3456 atoms
+
+Performance: 0.196 ns/day, 122.455 hours/ns, 22.684 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2326     | 1.2513     | 1.2693     |   1.3 | 28.38
+Kspace  | 0.22823    | 0.24585    | 0.26385    |   2.8 |  5.58
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.025352   | 0.028409   | 0.032299   |   1.6 |  0.64
+Output  | 0.001868   | 0.0018761  | 0.0018861  |   0.0 |  0.04
+Modify  | 2.8753     | 2.8788     | 2.8818     |   0.1 | 65.30
+Other   |            | 0.002175   |            |       |  0.05
+
+Nlocal:    864 ave 864 max 864 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    3785 ave 3785 max 3785 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    72576 ave 72576 max 72576 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  145152 ave 145152 max 145152 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 580608
+Ave neighs/atom = 168
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04
diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron
index 3468575493..d60e6b86f5 100644
--- a/examples/SPIN/iron/in.spin.iron
+++ b/examples/SPIN/iron/in.spin.iron
@@ -19,8 +19,8 @@ create_atoms 	1 box
 
 mass		1 55.845
 
-#set 		group all spin/random 31 2.2
-set 		group all spin 2.2 0.0 0.0 1.0
+set 		group all spin/random 31 2.2
+# set 		group all spin 2.2 0.0 0.0 1.0
 velocity 	all create 100 4928459 rot yes dist gaussian
 
 pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
@@ -48,10 +48,10 @@ variable 	magnorm   equal c_out_mag[4]
 variable 	emag      equal c_out_mag[5]
 variable 	tmag      equal c_out_mag[6]
 
-thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
+thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		50000
+run 		1000
diff --git a/examples/SPIN/iron/in.spin.iron_cubic b/examples/SPIN/iron/in.spin.iron_cubic
index 859d9df0fa..30a3e0e97c 100644
--- a/examples/SPIN/iron/in.spin.iron_cubic
+++ b/examples/SPIN/iron/in.spin.iron_cubic
@@ -52,9 +52,9 @@ thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		2000
+run 		1000
 # min_style 	spin
 # min_modify	alpha_damp 1.0 discrete_factor 10
 # minimize 	1.0e-16 1.0e-16 10000 10000
diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1
new file mode 100644
index 0000000000..cbc749a1f7
--- /dev/null
+++ b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1
@@ -0,0 +1,136 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.000422955 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+
+set 		group all spin/random 31 2.2
+  250 settings made for spin/random
+# set 		group all spin 2.2 0.0 0.0 1.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.77337
+  ghost atom cutoff = 5.77337
+  binsize = 2.88668, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
+Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng 
+       0            0  0.076456975    4554.5462    100.00358  -0.85791269    3.2186929    -1070.429    394.43342   -1067.2103 
+      50        0.005  0.076456974     4658.383    96.663685  -0.86504718    3.1111957   -1070.3179    709.50826   -1067.2067 
+     100         0.01  0.076456983    4744.1872    86.965803  -0.88035771    2.7990619   -1069.9981    1466.6938   -1067.1991 
+     150        0.015  0.076456973    4794.5283    72.421197   -0.8996913    2.3309324   -1069.5203    2534.3867   -1067.1894 
+     200         0.02  0.076456944    4707.6548    55.633188    -0.921682    1.7905973    -1068.969     3732.183   -1067.1784 
+     250        0.025  0.076456953    4439.4697    39.802206  -0.94649004    1.2810649    -1068.447    4831.5559    -1067.166 
+     300         0.03  0.076457027    4101.6694    27.882295  -0.97253854    0.8974133   -1068.0504    5612.0928    -1067.153 
+     350        0.035  0.076457103    3860.1545    21.776538  -0.99708692   0.70089477   -1067.8416    5906.3057   -1067.1407 
+     400         0.04  0.076457117    3765.5341    21.857102   -1.0190244   0.70348778   -1067.8332    5682.0053   -1067.1297 
+     450        0.045  0.076457072    3739.9037    26.959407   -1.0389343   0.86770942   -1067.9875    5066.5077   -1067.1198 
+     500         0.05  0.076457001    3730.8342     34.92521   -1.0582008     1.124095   -1068.2342    4279.2424   -1067.1101 
+     550        0.055  0.076456962    3698.0556    43.405912   -1.0785156     1.397053    -1068.497    3533.4153      -1067.1 
+     600         0.06  0.076456997     3560.947    50.544844    -1.102048     1.626825    -1068.715    2975.8479   -1067.0882 
+     650        0.065  0.076457079    3341.7402    55.261218   -1.1296588    1.7786252    -1068.853    2683.3023   -1067.0744 
+     700         0.07  0.076457136    3156.8448     57.25083   -1.1595102    1.8426624   -1068.9021    2640.5967   -1067.0595 
+     750        0.075  0.076457132    3099.5181    56.934336   -1.1893875    1.8324758    -1068.877    2778.3261   -1067.0445 
+     800         0.08  0.076457116    3132.9985    55.266343   -1.2181223    1.7787901    -1068.809    3020.1175   -1067.0302 
+     850        0.085  0.076457116    3163.2943    53.376453   -1.2443326    1.7179626    -1068.735    3287.9042   -1067.0171 
+     900         0.09  0.076457121     3168.063    52.279557   -1.2676425    1.6826581   -1068.6881    3504.7334   -1067.0054 
+     950        0.095  0.076457122    3144.2102    52.667743   -1.2902335    1.6951522   -1068.6893    3622.1382   -1066.9941 
+    1000          0.1  0.076457135    3061.0811    54.684094    -1.314147      1.76005   -1068.7422    3625.2935   -1066.9822 
+Loop time of 1.6779 on 1 procs for 1000 steps with 250 atoms
+
+Performance: 5.149 ns/day, 4.661 hours/ns, 595.982 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.78285    | 0.78285    | 0.78285    |   0.0 | 46.66
+Neigh   | 0.004487   | 0.004487   | 0.004487   |   0.0 |  0.27
+Comm    | 0.022926   | 0.022926   | 0.022926   |   0.0 |  1.37
+Output  | 0.003927   | 0.003927   | 0.003927   |   0.0 |  0.23
+Modify  | 0.86033    | 0.86033    | 0.86033    |   0.0 | 51.27
+Other   |            | 0.003381   |            |       |  0.20
+
+Nlocal:    250 ave 250 max 250 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1399 ave 1399 max 1399 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    7855 ave 7855 max 7855 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  15710 ave 15710 max 15710 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15710
+Ave neighs/atom = 62.84
+Neighbor list builds = 6
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4
new file mode 100644
index 0000000000..a5cc9d7f0b
--- /dev/null
+++ b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4
@@ -0,0 +1,136 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.000705957 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+
+set 		group all spin/random 31 2.2
+  250 settings made for spin/random
+# set 		group all spin 2.2 0.0 0.0 1.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.77337
+  ghost atom cutoff = 5.77337
+  binsize = 2.88668, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
+Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng 
+       0            0  0.076456975    4554.5462    100.00358  -0.85791269    3.2186929   -1070.8579    394.43342   -1067.6392 
+      50        0.005  0.076456995    4701.2004    96.298333  -0.85659448    3.0994366   -1070.7387    714.37866   -1067.6392 
+     100         0.01  0.076457028    4794.5923    86.330828  -0.87003341    2.7786247   -1070.4179    1484.2951   -1067.6392 
+     150        0.015  0.076457074    4836.9634    71.603402  -0.89006992    2.3046111   -1069.9438    2551.9258   -1067.6392 
+     200         0.02  0.076457106    4754.5574    54.648817  -0.91124541    1.7589146   -1069.3981    3731.1494   -1067.6392 
+     250        0.025  0.076457128     4502.135    38.599515  -0.93187522    1.2423553   -1068.8816     4804.619   -1067.6392 
+     300         0.03  0.076457157    4176.7186    26.383018  -0.95082226    0.8491579   -1068.4884    5563.3287   -1067.6392 
+     350        0.035  0.076457207    3955.5658     20.01039  -0.96826468   0.64404992   -1068.2833    5839.6479   -1067.6392 
+     400         0.04  0.076457243    3887.9746    20.097682  -0.98706373   0.64685949   -1068.2861    5601.1255   -1067.6392 
+     450        0.045  0.076457231    3868.5613    25.687511   -1.0095684   0.82677249    -1068.466    4974.0031   -1067.6392 
+     500         0.05  0.076457204    3838.4905    34.604697   -1.0349855     1.113779    -1068.753    4157.1837   -1067.6392 
+     550        0.055  0.076457196    3775.1404    44.251809   -1.0609123    1.4242788   -1069.0635       3357.1   -1067.6392 
+     600         0.06  0.076457188    3604.8828    52.475202   -1.0880854    1.6889551   -1069.3282    2752.0424   -1067.6392 
+     650        0.065   0.07645718    3345.5894    57.926479   -1.1179657    1.8644087   -1069.5036    2467.7403   -1067.6392 
+     700         0.07  0.076457185    3138.2001    60.030548   -1.1469999    1.9321298   -1069.5714    2510.1752   -1067.6392 
+     750        0.075   0.07645719    3074.9626    59.122504   -1.1721939    1.9029037   -1069.5421    2788.7489   -1067.6392 
+     800         0.08  0.076457195    3103.5294    56.349146   -1.1949365     1.813641   -1069.4529    3192.5158   -1067.6392 
+     850        0.085  0.076457199    3164.2317    53.154464   -1.2164642    1.7108177     -1069.35     3602.931   -1067.6392 
+     900         0.09  0.076457199    3228.1358    50.837416   -1.2366018    1.6362417   -1069.2755    3917.0758   -1067.6392 
+     950        0.095  0.076457222    3247.5532    50.234549   -1.2539657    1.6168379   -1069.2561    4059.9275   -1067.6392 
+    1000          0.1  0.076457266    3208.3875    51.592727   -1.2671834    1.6605519   -1069.2998    4001.4995   -1067.6392 
+Loop time of 1.47769 on 4 procs for 1000 steps with 250 atoms
+
+Performance: 5.847 ns/day, 4.105 hours/ns, 676.731 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.21791    | 0.22724    | 0.23568    |   1.4 | 15.38
+Neigh   | 0.001137   | 0.0011771  | 0.0012221  |   0.1 |  0.08
+Comm    | 0.066727   | 0.074288   | 0.083826   |   2.3 |  5.03
+Output  | 0.0017431  | 0.0017657  | 0.0018256  |   0.1 |  0.12
+Modify  | 1.1707     | 1.1718     | 1.1725     |   0.1 | 79.30
+Other   |            | 0.001427   |            |       |  0.10
+
+Nlocal:    62.5 ave 66 max 60 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+Nghost:    844 ave 857 max 829 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Neighs:    1962.5 ave 2096 max 1855 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+FullNghs:  3925 ave 4139 max 3766 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+
+Total # of neighbors = 15700
+Ave neighs/atom = 62.8
+Neighbor list builds = 6
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1
new file mode 100644
index 0000000000..22957c8498
--- /dev/null
+++ b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1
@@ -0,0 +1,139 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+clear
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.00101709 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  250 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.77337
+  ghost atom cutoff = 5.77337
+  binsize = 2.88668, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1            0    -55.58269   -1097.7914   -1094.5727 
+      50        0.005           -1            0            0            1            0   -55.581417   -1097.6764   -1094.5733 
+     100         0.01           -1            0            0            1            0   -55.577759     -1097.35   -1094.5751 
+     150        0.015           -1            0            0            1            0    -55.57219   -1096.8677   -1094.5779 
+     200         0.02           -1            0            0            1            0   -55.565438   -1096.3163   -1094.5813 
+     250        0.025           -1            0            0            1            0   -55.558379   -1095.7987   -1094.5848 
+     300         0.03           -1            0            0            1            0   -55.551886   -1095.4103   -1094.5881 
+     350        0.035           -1            0            0            1            0   -55.546675   -1095.2124   -1094.5907 
+     400         0.04           -1            0            0            1            0   -55.543187   -1095.2153   -1094.5924 
+     450        0.045           -1            0            0            1            0    -55.54154    -1095.379   -1094.5932 
+     500         0.05           -1            0            0            1            0   -55.541574    -1095.633   -1094.5932 
+     550        0.055           -1            0            0            1            0   -55.542941   -1095.9006   -1094.5925 
+     600         0.06           -1            0            0            1            0   -55.545209   -1096.1205   -1094.5914 
+     650        0.065           -1            0            0            1            0   -55.547951   -1096.2575     -1094.59 
+     700         0.07           -1            0            0            1            0   -55.550801   -1096.3044   -1094.5886 
+     750        0.075           -1            0            0            1            0   -55.553483   -1096.2778   -1094.5873 
+     800         0.08           -1            0            0            1            0   -55.555816   -1096.2098   -1094.5861 
+     850        0.085           -1            0            0            1            0   -55.557706   -1096.1372   -1094.5852 
+     900         0.09           -1            0            0            1            0    -55.55913   -1096.0919   -1094.5844 
+     950        0.095           -1            0            0            1            0   -55.560111   -1096.0925    -1094.584 
+    1000          0.1           -1            0            0            1            0   -55.560705   -1096.1411   -1094.5837 
+Loop time of 1.74825 on 1 procs for 1000 steps with 250 atoms
+
+Performance: 4.942 ns/day, 4.856 hours/ns, 571.999 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.80384    | 0.80384    | 0.80384    |   0.0 | 45.98
+Neigh   | 0.004528   | 0.004528   | 0.004528   |   0.0 |  0.26
+Comm    | 0.022954   | 0.022954   | 0.022954   |   0.0 |  1.31
+Output  | 0.0034568  | 0.0034568  | 0.0034568  |   0.0 |  0.20
+Modify  | 0.91007    | 0.91007    | 0.91007    |   0.0 | 52.06
+Other   |            | 0.003404   |            |       |  0.19
+
+Nlocal:    250 ave 250 max 250 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1415 ave 1415 max 1415 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    7873 ave 7873 max 7873 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  15746 ave 15746 max 15746 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15746
+Ave neighs/atom = 62.984
+Neighbor list builds = 6
+Dangerous builds = 0
+# min_style 	spin
+# min_modify	alpha_damp 1.0 discrete_factor 10
+# minimize 	1.0e-16 1.0e-16 10000 10000
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4
similarity index 58%
rename from examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4
rename to examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4
index 677805d26a..60db1064e0 100644
--- a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4
+++ b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4
@@ -1,9 +1,7 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
+LAMMPS (30 Oct 2019)
 # bcc iron in a 3d periodic box
 
 clear
-  using 1 OpenMP thread(s) per MPI task
 units 		metal
 atom_style 	spin
 
@@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
   1 by 2 by 2 MPI processor grid
 create_atoms 	1 box
 Created 250 atoms
-  create_atoms CPU = 0.000627756 secs
+  create_atoms CPU = 0.000651121 secs
 
 # setting mass, mag. moments, and interactions for bcc iron
 
@@ -40,7 +38,7 @@ fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
@@ -61,9 +59,9 @@ thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
 
-run 		2000
+run 		1000
 Neighbor list info ...
   update every 10 steps, delay 20 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -81,7 +79,7 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
 Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
        0            0           -1            0            0            1            0    -55.58269   -1125.5827    -1122.364 
       50        0.005           -1            0            0            1            0   -55.581457   -1125.4635    -1122.364 
@@ -104,53 +102,33 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
      900         0.09           -1            0            0            1            0   -55.560147   -1123.8404    -1122.364 
      950        0.095           -1            0            0            1            0   -55.560992   -1123.8312    -1122.364 
     1000          0.1           -1            0            0            1            0   -55.561635   -1123.8853    -1122.364 
-    1050        0.105           -1            0            0            1            0   -55.562156   -1123.9898    -1122.364 
-    1100         0.11           -1            0            0            1            0   -55.562594   -1124.1174    -1122.364 
-    1150        0.115           -1            0            0            1            0   -55.562944   -1124.2349    -1122.364 
-    1200         0.12           -1            0            0            1            0   -55.563163   -1124.3115    -1122.364 
-    1250        0.125           -1            0            0            1            0   -55.563193   -1124.3273    -1122.364 
-    1300         0.13           -1            0            0            1            0   -55.562982   -1124.2776    -1122.364 
-    1350        0.135           -1            0            0            1            0   -55.562513   -1124.1744    -1122.364 
-    1400         0.14           -1            0            0            1            0   -55.561812   -1124.0433    -1122.364 
-    1450        0.145           -1            0            0            1            0   -55.560956   -1123.9169    -1122.364 
-    1500         0.15           -1            0            0            1            0   -55.560057   -1123.8268    -1122.364 
-    1550        0.155           -1            0            0            1            0   -55.559235   -1123.7951    -1122.364 
-    1600         0.16           -1            0            0            1            0    -55.55859   -1123.8282    -1122.364 
-    1650        0.165           -1            0            0            1            0   -55.558174   -1123.9155    -1122.364 
-    1700         0.17           -1            0            0            1            0   -55.557974   -1124.0311    -1122.364 
-    1750        0.175           -1            0            0            1            0   -55.557913   -1124.1409    -1122.364 
-    1800         0.18           -1            0            0            1            0    -55.55788    -1124.212    -1122.364 
-    1850        0.185           -1            0            0            1            0   -55.557753   -1124.2208    -1122.364 
-    1900         0.19           -1            0            0            1            0   -55.557448   -1124.1596    -1122.364 
-    1950        0.195           -1            0            0            1            0   -55.556942   -1124.0384    -1122.364 
-    2000          0.2           -1            0            0            1            0   -55.556288    -1123.883    -1122.364 
-Loop time of 4.39485 on 4 procs for 2000 steps with 250 atoms
+Loop time of 1.5074 on 4 procs for 1000 steps with 250 atoms
 
-Performance: 3.932 ns/day, 6.104 hours/ns, 455.078 timesteps/s
-98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.64527    | 0.6695     | 0.71114    |   3.3 | 15.23
-Neigh   | 0.0032711  | 0.0034365  | 0.0036387  |   0.3 |  0.08
-Comm    | 0.14872    | 0.19108    | 0.21485    |   6.1 |  4.35
-Output  | 0.40622    | 0.43119    | 0.45149    |   2.5 |  9.81
-Modify  | 3.0688     | 3.0921     | 3.1179     |   1.0 | 70.36
-Other   |            | 0.007548   |            |       |  0.17
+Pair    | 0.22156    | 0.23223    | 0.24219    |   1.5 | 15.41
+Neigh   | 0.0011292  | 0.0011852  | 0.0012362  |   0.1 |  0.08
+Comm    | 0.067507   | 0.076341   | 0.087237   |   2.6 |  5.06
+Output  | 0.0015073  | 0.0015442  | 0.0015914  |   0.1 |  0.10
+Modify  | 1.1934     | 1.1947     | 1.1955     |   0.1 | 79.25
+Other   |            | 0.001434   |            |       |  0.10
 
-Nlocal:    62.5 ave 67 max 57 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-Nghost:    850.5 ave 856 max 847 min
-Histogram: 1 0 1 1 0 0 0 0 0 1
-Neighs:    1968.75 ave 2101 max 1792 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-FullNghs:  3937.5 ave 4217 max 3583 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
+Nlocal:    62.5 ave 66 max 60 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Nghost:    848.25 ave 861 max 834 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Neighs:    1962.75 ave 2087 max 1870 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+FullNghs:  3925.5 ave 4138 max 3776 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
 
-Total # of neighbors = 15750
-Ave neighs/atom = 63
-Neighbor list builds = 12
+Total # of neighbors = 15702
+Ave neighs/atom = 62.808
+Neighbor list builds = 6
 Dangerous builds = 0
 # min_style 	spin
 # min_modify	alpha_damp 1.0 discrete_factor 10
@@ -158,4 +136,4 @@ Dangerous builds = 0
 
 Please see the log.cite file for references relevant to this simulation
 
-Total wall time: 0:00:04
+Total wall time: 0:00:01
diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1
deleted file mode 100644
index f02c43e28c..0000000000
--- a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1
+++ /dev/null
@@ -1,1117 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-# bcc iron in a 3d periodic box
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	bcc 2.8665
-Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
-  1 by 1 by 1 MPI processor grid
-create_atoms 	1 box
-Created 250 atoms
-  create_atoms CPU = 0.00074935 secs
-
-# setting mass, mag. moments, and interactions for bcc iron
-
-mass		1 55.845
-
-set 		group all spin/random 31 2.2
-  250 settings made for spin/random
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
-pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
-pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
-thermo          50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		50000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.77337
-  ghost atom cutoff = 5.77337
-  binsize = 2.88668, bins = 5 5 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
-Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng 
-       0            0  0.076456975    9109.0924    100.00358  -0.85791269    3.2186929   -1070.8579   -1067.6392 
-      50        0.005  0.076456974    9316.7659    96.663685  -0.86504718    3.1111957   -1070.7504   -1067.6392 
-     100         0.01  0.076456983    9488.3743    86.965803  -0.88035771    2.7990619   -1070.4383   -1067.6392 
-     150        0.015  0.076456973    9589.0566    72.421197   -0.8996913    2.3309324   -1069.9702   -1067.6392 
-     200         0.02  0.076456944    9415.3095    55.633188    -0.921682    1.7905973   -1069.4298   -1067.6392 
-     250        0.025  0.076456953    8878.9394    39.802206  -0.94649004    1.2810649   -1068.9203   -1067.6392 
-     300         0.03  0.076457027    8203.3388    27.882295  -0.97253854    0.8974133   -1068.5366   -1067.6392 
-     350        0.035  0.076457103     7720.309    21.776538  -0.99708692   0.70089477   -1068.3401   -1067.6392 
-     400         0.04  0.076457117    7531.0683    21.857102   -1.0190244   0.70348778   -1068.3427   -1067.6392 
-     450        0.045  0.076457072    7479.8073    26.959407   -1.0389343   0.86770942   -1068.5069   -1067.6392 
-     500         0.05  0.076457001    7461.6683     34.92521   -1.0582008     1.124095   -1068.7633   -1067.6392 
-     550        0.055  0.076456962    7396.1112    43.405912   -1.0785156     1.397053   -1069.0363   -1067.6392 
-     600         0.06  0.076456997     7121.894    50.544844    -1.102048     1.626825   -1069.2661   -1067.6392 
-     650        0.065  0.076457079    6683.4805    55.261218   -1.1296588    1.7786252   -1069.4179   -1067.6392 
-     700         0.07  0.076457136    6313.6896     57.25083   -1.1595102    1.8426624   -1069.4819   -1067.6392 
-     750        0.075  0.076457132    6199.0363    56.934336   -1.1893875    1.8324758   -1069.4717   -1067.6392 
-     800         0.08  0.076457116     6265.997    55.266343   -1.2181223    1.7787901    -1069.418   -1067.6392 
-     850        0.085  0.076457116    6326.5886    53.376453   -1.2443326    1.7179626   -1069.3572   -1067.6392 
-     900         0.09  0.076457121    6336.1261    52.279557   -1.2676425    1.6826581   -1069.3219   -1067.6392 
-     950        0.095  0.076457122    6288.4204    52.667743   -1.2902335    1.6951522   -1069.3344   -1067.6392 
-    1000          0.1  0.076457135    6122.1622    54.684094    -1.314147      1.76005   -1069.3993   -1067.6392 
-    1050        0.105  0.076457155    5830.2219    57.880399   -1.3392396    1.8629256   -1069.5022   -1067.6392 
-    1100         0.11  0.076457162    5477.4214    61.505616   -1.3662331     1.979606   -1069.6188   -1067.6392 
-    1150        0.115  0.076457195    5194.1423    64.810972   -1.3984474    2.0859914   -1069.7252   -1067.6392 
-    1200         0.12  0.076457219    5096.2484    67.147472    -1.438326    2.1611935   -1069.8004   -1067.6392 
-    1250        0.125  0.076457214    5180.7444    67.957533   -1.4822383    2.1872659   -1069.8265   -1067.6392 
-    1300         0.13  0.076457208    5332.4483     66.96652   -1.5226303    2.1553694   -1069.7946   -1067.6392 
-    1350        0.135  0.076457225    5441.1287    64.471602   -1.5553539    2.0750686   -1069.7143   -1067.6392 
-    1400         0.14  0.076457244    5466.8622    61.292592   -1.5804721    1.9727496    -1069.612   -1067.6392 
-    1450        0.145   0.07645724     5403.309    58.518161   -1.6006864    1.8834524   -1069.5227   -1067.6392 
-    1500         0.15  0.076457224    5275.2171      57.1713   -1.6196756    1.8401027   -1069.4793   -1067.6392 
-    1550        0.155  0.076457217    5122.7481    57.878063   -1.6407322    1.8628504   -1069.5021   -1067.6392 
-    1600         0.16  0.076457217    4968.5049    60.639452   -1.6657935    1.9517278    -1069.591   -1067.6392 
-    1650        0.165  0.076457208    4850.1861    64.668839    -1.690847    2.0814168   -1069.7206   -1067.6392 
-    1700         0.17  0.076457217    4809.0194    68.693586   -1.7087416    2.2109564   -1069.8502   -1067.6392 
-    1750        0.175  0.076457274    4835.8611    71.611033   -1.7188587    2.3048567   -1069.9441   -1067.6392 
-    1800         0.18  0.076457318    4929.7428    72.815077   -1.7280248    2.3436098   -1069.9828   -1067.6392 
-    1850        0.185  0.076457279    5036.6365    72.102335   -1.7426092    2.3206696   -1069.9599   -1067.6392 
-    1900         0.19  0.076457222    5116.2436    69.579977   -1.7638235    2.2394856   -1069.8787   -1067.6392 
-    1950        0.195  0.076457228    5207.2334    65.715745   -1.7895824    2.1151122   -1069.7543   -1067.6392 
-    2000          0.2  0.076457288    5216.0413    61.340972   -1.8174915    1.9743068   -1069.6135   -1067.6392 
-    2050        0.205  0.076457267    5023.1601    57.468628   -1.8456914    1.8496724   -1069.4889   -1067.6392 
-    2100         0.21  0.076457198    4748.7818    55.033266   -1.8742291    1.7712884   -1069.4105   -1067.6392 
-    2150        0.215  0.076457199    4558.1302    54.573806   -1.9035225    1.7565003   -1069.3957   -1067.6392 
-    2200         0.22  0.076457185    4483.1644    56.074241   -1.9322669     1.804793    -1069.444   -1067.6392 
-    2250        0.225  0.076457114    4430.1583      59.0552   -1.9577399    1.9007374     -1069.54   -1067.6392 
-    2300         0.23  0.076457092    4353.7973    62.874849   -1.9801275    2.0236758   -1069.6629   -1067.6392 
-    2350        0.235  0.076457145    4303.5275    66.892738   -2.0022129    2.1529947   -1069.7922   -1067.6392 
-    2400         0.24  0.076457171    4258.6889    70.426826   -2.0233072    2.2667421    -1069.906   -1067.6392 
-    2450        0.245  0.076457169    4178.5775    72.910422   -2.0405304    2.3466785   -1069.9859   -1067.6392 
-    2500         0.25   0.07645717     4114.786    74.106367   -2.0531755    2.3851709   -1070.0244   -1067.6392 
-    2550        0.255  0.076457136    4067.5017    74.169349   -2.0634674    2.3871981   -1070.0264   -1067.6392 
-    2600         0.26  0.076457099    4045.3324    73.586199   -2.0755814    2.3684289   -1070.0077   -1067.6392 
-    2650        0.265  0.076457099     4137.898    72.914235   -2.0913646    2.3468012    -1069.986   -1067.6392 
-    2700         0.27  0.076457106     4332.063    72.583192   -2.1091075    2.3361464   -1069.9754   -1067.6392 
-    2750        0.275   0.07645709    4465.1953    72.814559    -2.125099    2.3435931   -1069.9828   -1067.6392 
-    2800         0.28  0.076457051    4516.5192    73.652154   -2.1371914    2.3705517   -1070.0098   -1067.6392 
-    2850        0.285  0.076457019    4555.5962    75.060211   -2.1489378    2.4158711   -1070.0551   -1067.6392 
-    2900         0.29  0.076457069    4544.2734    76.844795   -2.1667679    2.4733094   -1070.1125   -1067.6392 
-    2950        0.295  0.076457172    4460.2109     78.48171   -2.1924421    2.5259948   -1070.1652   -1067.6392 
-    3000          0.3  0.076457219    4323.2746     79.20682   -2.2209955     2.549333   -1070.1886   -1067.6392 
-    3050        0.305  0.076457213     4155.688    78.543529   -2.2505299    2.5279844   -1070.1672   -1067.6392 
-    3100         0.31  0.076457203    3969.6188    76.554785   -2.2858382    2.4639752   -1070.1032   -1067.6392 
-    3150        0.315  0.076457187     3761.432    73.396149   -2.3245055     2.362312   -1070.0015   -1067.6392 
-    3200         0.32  0.076457142    3602.8035    69.313196   -2.3577056     2.230899   -1069.8701   -1067.6392 
-    3250        0.325  0.076457116     3505.707    65.032482   -2.3836874    2.0931209   -1069.7324   -1067.6392 
-    3300         0.33   0.07645716    3424.8795    61.551539   -2.4057167    1.9810841   -1069.6203   -1067.6392 
-    3350        0.335  0.076457236    3335.9672    59.709703   -2.4251844    1.9218031    -1069.561   -1067.6392 
-    3400         0.34  0.076457298    3238.0186    60.026953   -2.4425501    1.9320141   -1069.5712   -1067.6392 
-    3450        0.345  0.076457297    3185.0674    62.613739   -2.4593531    2.0152718   -1069.6545   -1067.6392 
-    3500         0.35   0.07645723    3197.4087    67.011871   -2.4756907    2.1568291   -1069.7961   -1067.6392 
-    3550        0.355  0.076457177    3216.1428    72.316209   -2.4911379    2.3275533   -1069.9668   -1067.6392 
-    3600         0.36  0.076457165    3241.0326    77.550071   -2.5083858    2.4960092   -1070.1352   -1067.6392 
-    3650        0.365  0.076457168    3309.6874    81.877688   -2.5306273    2.6352969   -1070.2745   -1067.6392 
-    3700         0.37   0.07645718     3350.748    84.764646   -2.5595247    2.7282159   -1070.3674   -1067.6392 
-    3750        0.375   0.07645721     3368.085    86.031781   -2.5938559    2.7689996   -1070.4082   -1067.6392 
-    3800         0.38  0.076457208    3425.3173    85.733048   -2.6266899    2.7593847   -1070.3986   -1067.6392 
-    3850        0.385  0.076457165    3420.4429    84.240647   -2.6514805    2.7113506   -1070.3506   -1067.6392 
-    3900         0.39  0.076457146    3323.0403    82.320886   -2.6700966    2.6495616   -1070.2888   -1067.6392 
-    3950        0.395  0.076457179    3273.2625    80.780607   -2.6892405    2.5999865   -1070.2392   -1067.6392 
-    4000          0.4  0.076457229    3313.2671     79.92769    -2.709641    2.5725347   -1070.2118   -1067.6392 
-    4050        0.405  0.076457272    3381.1117    79.663389   -2.7291493     2.564028   -1070.2033   -1067.6392 
-    4100         0.41   0.07645731    3373.3005    79.895158   -2.7514856    2.5714877   -1070.2107   -1067.6392 
-    4150        0.415  0.076457296    3279.6989    80.402828   -2.7788004    2.5878274   -1070.2271   -1067.6392 
-    4200         0.42  0.076457251    3197.0478    80.770336   -2.8064773     2.599656   -1070.2389   -1067.6392 
-    4250        0.425  0.076457243    3160.9065    80.756747   -2.8307967    2.5992186   -1070.2385   -1067.6392 
-    4300         0.43  0.076457282    3173.9599    80.446488    -2.852192    2.5892326   -1070.2285   -1067.6392 
-    4350        0.435  0.076457289    3185.8003    80.110494   -2.8726607    2.5784184   -1070.2177   -1067.6392 
-    4400         0.44  0.076457262    3166.3054    80.045036   -2.8936787    2.5763116   -1070.2155   -1067.6392 
-    4450        0.445  0.076457226    3177.4332    80.500194   -2.9171408    2.5909612   -1070.2302   -1067.6392 
-    4500         0.45  0.076457174    3238.8362    81.573722   -2.9447352    2.6255135   -1070.2647   -1067.6392 
-    4550        0.455   0.07645714    3277.7104    83.104228    -2.975052    2.6747741    -1070.314   -1067.6392 
-    4600         0.46  0.076457157    3224.8571    84.845474   -3.0065552    2.7308174     -1070.37   -1067.6392 
-    4650        0.465  0.076457215    3112.9952    86.608217     -3.03972    2.7875527   -1070.4268   -1067.6392 
-    4700         0.47  0.076457254     3001.141     88.18732    -3.074928    2.8383773   -1070.4776   -1067.6392 
-    4750        0.475  0.076457235    2904.0735    89.204263   -3.1082127    2.8711084   -1070.5103   -1067.6392 
-    4800         0.48  0.076457195    2832.0276     89.24571    -3.134302    2.8724424   -1070.5117   -1067.6392 
-    4850        0.485  0.076457172    2833.7453    88.206351   -3.1541802    2.8389899   -1070.4782   -1067.6392 
-    4900         0.49  0.076457184     2941.993    86.310712   -3.1725372    2.7779773   -1070.4172   -1067.6392 
-    4950        0.495  0.076457228    3082.4825    84.029047   -3.1931038    2.7045401   -1070.3438   -1067.6392 
-    5000          0.5   0.07645727    3155.7096     81.99875   -3.2175967    2.6391934   -1070.2784   -1067.6392 
-    5050        0.505  0.076457297    3162.1875     80.72053   -3.2420202    2.5980529   -1070.2373   -1067.6392 
-    5100         0.51  0.076457279    3133.3889    80.483768   -3.2606472    2.5904325   -1070.2297   -1067.6392 
-    5150        0.515  0.076457223    3144.6361    81.566513   -3.2759117    2.6252815   -1070.2645   -1067.6392 
-    5200         0.52  0.076457166    3156.8183    84.062018   -3.2944729    2.7056013   -1070.3448   -1067.6392 
-    5250        0.525  0.076457128    3059.9886    87.694328   -3.3209415      2.82251   -1070.4617   -1067.6392 
-    5300         0.53  0.076457126    2891.6506    91.782947   -3.3547324    2.9541054   -1070.5933   -1067.6392 
-    5350        0.535  0.076457151    2751.9452    95.417928   -3.3914125    3.0711001   -1070.7103   -1067.6392 
-    5400         0.54   0.07645725    2681.0266    97.845096    -3.427665    3.1492204   -1070.7885   -1067.6392 
-    5450        0.545  0.076457325    2657.0872    98.736021   -3.4632111    3.1778955   -1070.8171   -1067.6392 
-    5500         0.55  0.076457263    2653.1919    98.075728   -3.4957627    3.1566434   -1070.7959   -1067.6392 
-    5550        0.555  0.076457185    2644.2052    96.114965   -3.5208827    3.0935347   -1070.7328   -1067.6392 
-    5600         0.56  0.076457195    2622.4173     93.52581   -3.5389264    3.0102008   -1070.6494   -1067.6392 
-    5650        0.565   0.07645725     2616.385    91.264371   -3.5558734    2.9374146   -1070.5766   -1067.6392 
-    5700         0.57  0.076457256     2608.245    90.135398   -3.5771375    2.9010777   -1070.5403   -1067.6392 
-    5750        0.575  0.076457193    2573.2163    90.456889   -3.6030063    2.9114252   -1070.5507   -1067.6392 
-    5800         0.58  0.076457145    2565.3319    92.099497   -3.6318266    2.9642938   -1070.6035   -1067.6392 
-    5850        0.585  0.076457161    2566.2757    94.625315   -3.6627042    3.0455892   -1070.6848   -1067.6392 
-    5900         0.59  0.076457186    2564.6803    97.321385   -3.6927592    3.1323643   -1070.7716   -1067.6392 
-    5950        0.595  0.076457195    2570.6302    99.384974   -3.7170024    3.1987825    -1070.838   -1067.6392 
-    6000          0.6  0.076457206    2556.8451     100.3814   -3.7363623    3.2308531   -1070.8701   -1067.6392 
-    6050        0.605  0.076457195    2521.7968    100.35236   -3.7587516    3.2299187   -1070.8692   -1067.6392 
-    6100         0.61  0.076457175    2476.1834    99.370379   -3.7869326    3.1983128   -1070.8375   -1067.6392 
-    6150        0.615  0.076457178    2397.2793     97.46598   -3.8168635    3.1370182   -1070.7763   -1067.6392 
-    6200         0.62   0.07645713    2286.8537    94.931722   -3.8450244    3.0554511   -1070.6947   -1067.6392 
-    6250        0.625  0.076457116    2250.5276    92.438472   -3.8722444    2.9752039   -1070.6144   -1067.6392 
-    6300         0.63  0.076457156    2338.5273    90.714367   -3.9006127    2.9197123   -1070.5589   -1067.6392 
-    6350        0.635   0.07645717    2433.0191    90.142302   -3.9291161       2.9013   -1070.5405   -1067.6392 
-    6400         0.64  0.076457159    2467.5427    90.771124   -3.9562695    2.9215391   -1070.5608   -1067.6392 
-    6450        0.645  0.076457107    2475.8649    92.488037   -3.9828137    2.9767993    -1070.616   -1067.6392 
-    6500         0.65    0.0764571    2489.7445    95.127495   -4.0122155    3.0617523    -1070.701   -1067.6392 
-    6550        0.655  0.076457169    2500.4772    98.171784   -4.0419204    3.1597351    -1070.799   -1067.6392 
-    6600         0.66  0.076457208    2530.8002    100.74954   -4.0632043    3.2427022   -1070.8819   -1067.6392 
-    6650        0.665  0.076457205    2539.1451     102.2625   -4.0743218    3.2913979   -1070.9306   -1067.6392 
-    6700         0.67  0.076457193    2456.6604    102.74354   -4.0834224    3.3068807   -1070.9461   -1067.6392 
-    6750        0.675  0.076457138    2387.6116    102.56283   -4.0973681    3.3010644   -1070.9403   -1067.6392 
-    6800         0.68  0.076457109     2401.109    102.04322   -4.1140004    3.2843402   -1070.9236   -1067.6392 
-    6850        0.685  0.076457149     2426.903    101.49411   -4.1282038    3.2666667   -1070.9059   -1067.6392 
-    6900         0.69  0.076457185    2389.4414    101.35418   -4.1401788    3.2621629   -1070.9014   -1067.6392 
-    6950        0.695  0.076457175    2323.8548    101.97407   -4.1517576    3.2821145   -1070.9213   -1067.6392 
-    7000          0.7  0.076457145    2273.8774    103.46341   -4.1630759    3.3300502   -1070.9693   -1067.6392 
-    7050        0.705  0.076457126     2231.652      105.807   -4.1769876    3.4054803   -1071.0447   -1067.6392 
-    7100         0.71  0.076457114    2185.0532    108.81826   -4.1989101    3.5024002   -1071.1416   -1067.6392 
-    7150        0.715  0.076457137    2139.1143    111.85634   -4.2283255    3.6001832   -1071.2394   -1067.6392 
-    7200         0.72  0.076457149    2101.4939    113.84909   -4.2559584    3.6643212   -1071.3036   -1067.6392 
-    7250        0.725   0.07645712    2118.2862    113.94356   -4.2760809    3.6673619   -1071.3066   -1067.6392 
-    7300         0.73  0.076457121    2191.9037    111.95148   -4.2925005    3.6032452   -1071.2425   -1067.6392 
-    7350        0.735  0.076457137    2227.2391     108.2126   -4.3103519    3.4829066   -1071.1221   -1067.6392 
-    7400         0.74  0.076457111     2182.826     103.4321   -4.3300063    3.3290426   -1070.9683   -1067.6392 
-    7450        0.745  0.076457109    2101.7168    98.840049   -4.3541992    3.1812437   -1070.8205   -1067.6392 
-    7500         0.75  0.076457149    2036.3108    95.828239    -4.386682    3.0843062   -1070.7235   -1067.6392 
-    7550        0.755  0.076457161    1994.4837    95.142177   -4.4221587    3.0622248   -1070.7015   -1067.6392 
-    7600         0.76  0.076457127    1970.6785    96.747859   -4.4522387    3.1139049   -1070.7531   -1067.6392 
-    7650        0.765  0.076457086    1993.9417    100.15534   -4.4763203    3.2235774   -1070.8628   -1067.6392 
-    7700         0.77  0.076457048    2073.7836    104.50424   -4.4979798    3.3635502   -1071.0028   -1067.6392 
-    7750        0.775  0.076457026    2168.4033    108.65953   -4.5168753    3.4972912   -1071.1365   -1067.6392 
-    7800         0.78   0.07645702    2217.6427    111.71942   -4.5326251    3.5957762    -1071.235   -1067.6392 
-    7850        0.785  0.076457017    2202.5357    113.33023   -4.5487958    3.6476215   -1071.2869   -1067.6392 
-    7900         0.79  0.076457015     2164.601    113.51362   -4.5690254     3.653524   -1071.2928   -1067.6392 
-    7950        0.795  0.076457037    2131.6906    112.46493   -4.5932729    3.6197711    -1071.259   -1067.6392 
-    8000          0.8  0.076457042    2076.7626    110.60384   -4.6198371    3.5598705   -1071.1991   -1067.6392 
-    8050        0.805   0.07645706    2008.3681    108.69863   -4.6506123    3.4985496   -1071.1378   -1067.6392 
-    8100         0.81  0.076457078    1991.1056    107.59889   -4.6874954    3.4631539   -1071.1024   -1067.6392 
-    8150        0.815  0.076457081     2030.108    107.96066   -4.7301631    3.4747976    -1071.114   -1067.6392 
-    8200         0.82   0.07645709    2053.0781    110.00158   -4.7752612    3.5404861   -1071.1797   -1067.6392 
-    8250        0.825  0.076457092    2080.7633    113.42163   -4.8192627     3.650563   -1071.2898   -1067.6392 
-    8300         0.83  0.076457092    2136.3278      117.426   -4.8602394    3.7794468   -1071.4187   -1067.6392 
-    8350        0.835  0.076457128    2143.1741    120.76905   -4.8928022    3.8870456   -1071.5263   -1067.6392 
-    8400         0.84  0.076457182    2096.2614    122.36127   -4.9132303    3.9382923   -1071.5775   -1067.6392 
-    8450        0.845  0.076457199    2045.0508    121.81432   -4.9242986    3.9206885   -1071.5599   -1067.6392 
-    8500         0.85  0.076457148      1988.55    119.39197   -4.9305717    3.8427231    -1071.482   -1067.6392 
-    8550        0.855  0.076457089    1927.6698    115.82938   -4.9366606    3.7280586   -1071.3673   -1067.6392 
-    8600         0.86    0.0764571    1904.9377    112.15467   -4.9485473    3.6097852    -1071.249   -1067.6392 
-    8650        0.865  0.076457183    1942.1657    109.35829   -4.9712735    3.5197814    -1071.159   -1067.6392 
-    8700         0.87  0.076457275    1995.7079    107.97044   -5.0032067    3.4751123   -1071.1143   -1067.6392 
-    8750        0.875  0.076457274    2021.2979    107.91844   -5.0351272    3.4734386   -1071.1127   -1067.6392 
-    8800         0.88  0.076457159    2019.7716    108.89001   -5.0595657    3.5047095   -1071.1439   -1067.6392 
-    8850        0.885  0.076457056    1997.5026    110.65412   -5.0764543    3.5614886   -1071.2007   -1067.6392 
-    8900         0.89  0.076457086    1958.2352    113.01816   -5.0898539    3.6375771   -1071.2768   -1067.6392 
-    8950        0.895  0.076457184    1948.1688    115.69887   -5.1049282     3.723858   -1071.3631   -1067.6392 
-    9000          0.9  0.076457251    1946.4034     118.2422    -5.125187    3.8057169   -1071.4449   -1067.6392 
-    9050        0.905  0.076457271    1929.5103    120.07623   -5.1485984    3.8647467    -1071.504   -1067.6392 
-    9100         0.91  0.076457223    1920.5823    120.83551   -5.1696144    3.8891848   -1071.5284   -1067.6392 
-    9150        0.915   0.07645719    1947.9739    120.53164   -5.1820234    3.8794043   -1071.5186   -1067.6392 
-    9200         0.92  0.076457191    2021.9322     119.4904   -5.1820769    3.8458913   -1071.4851   -1067.6392 
-    9250        0.925  0.076457189    2120.5676    118.28073   -5.1733083    3.8069571   -1071.4462   -1067.6392 
-    9300         0.93  0.076457202    2218.9759    117.51293   -5.1649043    3.7822448   -1071.4215   -1067.6392 
-    9350        0.935   0.07645722    2256.6996    117.52636    -5.163384    3.7826772   -1071.4219   -1067.6392 
-    9400         0.94  0.076457192    2219.8074    118.22843   -5.1666597    3.8052737   -1071.4445   -1067.6392 
-    9450        0.945  0.076457133    2130.6686    119.30164   -5.1680994    3.8398158    -1071.479   -1067.6392 
-    9500         0.95  0.076457125    2013.4271    120.65247   -5.1678977    3.8832933   -1071.5225   -1067.6392 
-    9550        0.955  0.076457169    1923.3398    122.44923   -5.1747845    3.9411236   -1071.5804   -1067.6392 
-    9600         0.96  0.076457205    1913.1904    124.48108   -5.1900088    4.0065202   -1071.6458   -1067.6392 
-    9650        0.965  0.076457203    1960.3017    126.09586   -5.2054982    4.0584932   -1071.6977   -1067.6392 
-    9700         0.97    0.0764572    1993.4886    126.91655   -5.2204458    4.0849076   -1071.7241   -1067.6392 
-    9750        0.975  0.076457237    2016.3395    126.88895   -5.2391789    4.0840193   -1071.7233   -1067.6392 
-    9800         0.98  0.076457278    2059.2841     125.9798   -5.2613642    4.0547577    -1071.694   -1067.6392 
-    9850        0.985  0.076457268    2076.0892    124.30551   -5.2849423    4.0008692   -1071.6401   -1067.6392 
-    9900         0.99  0.076457232    2054.9566    122.26397   -5.3097299    3.9351607   -1071.5744   -1067.6392 
-    9950        0.995  0.076457211    2050.2277    120.49535   -5.3384666    3.8782362   -1071.5175   -1067.6392 
-   10000            1  0.076457247    2069.6559    119.63397    -5.374562    3.8505122   -1071.4897   -1067.6392 
-   10050        1.005  0.076457306    2079.8366    119.92165   -5.4169176    3.8597712    -1071.499   -1067.6392 
-   10100         1.01  0.076457317    2051.4213     121.0737   -5.4602428     3.896851   -1071.5361   -1067.6392 
-   10150        1.015  0.076457329    2026.2947    122.36851   -5.4975255    3.9385254   -1071.5778   -1067.6392 
-   10200         1.02  0.076457353    2042.1162    122.97997   -5.5239278    3.9582059   -1071.5974   -1067.6392 
-   10250        1.025  0.076457364    2059.2177    122.42397   -5.5402625    3.9403105   -1071.5795   -1067.6392 
-   10300         1.03  0.076457332    2037.1418    120.82131   -5.5531843    3.8887277    -1071.528   -1067.6392 
-   10350        1.035  0.076457305    1953.9125    118.75093   -5.5690263    3.8220908   -1071.4613   -1067.6392 
-   10400         1.04  0.076457265    1845.8999    116.97821   -5.5872522    3.7650343   -1071.4043   -1067.6392 
-   10450        1.045  0.076457218    1789.9704    116.44416   -5.6054265    3.7478455   -1071.3871   -1067.6392 
-   10500         1.05  0.076457227    1790.1722    117.85441   -5.6201726    3.7932355   -1071.4325   -1067.6392 
-   10550        1.055  0.076457265    1792.8951    121.26237   -5.6302348    3.9029234   -1071.5422   -1067.6392 
-   10600         1.06  0.076457285    1801.2253    126.08926   -5.6408443    4.0582808   -1071.6975   -1067.6392 
-   10650        1.065  0.076457276     1848.312    131.30844   -5.6585268    4.2262642   -1071.8655   -1067.6392 
-   10700         1.07  0.076457228     1899.189    135.63605      -5.6833    4.3655515   -1072.0048   -1067.6392 
-   10750        1.075  0.076457196    1933.4466    137.94816   -5.7116789    4.4399687   -1072.0792   -1067.6392 
-   10800         1.08  0.076457209    1952.1407    137.53149   -5.7380474    4.4265577   -1072.0658   -1067.6392 
-   10850        1.085  0.076457232    1956.2467    134.36784   -5.7597709    4.3247333    -1071.964   -1067.6392 
-   10900         1.09  0.076457254    1935.3183    129.23046   -5.7778262    4.1593827   -1071.7986   -1067.6392 
-   10950        1.095   0.07645725    1894.1382    123.56602   -5.7940915    3.9770683   -1071.6163   -1067.6392 
-   11000          1.1  0.076457202    1869.9315    119.13104   -5.8115801    3.8343249   -1071.4736   -1067.6392 
-   11050        1.105  0.076457157    1872.2105     117.1706   -5.8302554    3.7712266   -1071.4105   -1067.6392 
-   11100         1.11  0.076457121    1910.0087    117.93509   -5.8479403    3.7958325   -1071.4351   -1067.6392 
-   11150        1.115  0.076457111    1974.5822     120.8604   -5.8628947    3.8899857   -1071.5292   -1067.6392 
-   11200         1.12  0.076457152    2017.5386    125.16424   -5.8764671    4.0285084   -1071.6677   -1067.6392 
-   11250        1.125  0.076457215    2006.1464    130.14791   -5.8926588    4.1889116   -1071.8281   -1067.6392 
-   11300         1.13  0.076457208    1981.6806    134.97307   -5.9111129     4.344213   -1071.9834   -1067.6392 
-   11350        1.135  0.076457154    1955.8911    138.78712   -5.9293384    4.4669713   -1072.1062   -1067.6392 
-   11400         1.14  0.076457103     1903.025    141.01634   -5.9477992    4.5387205    -1072.178   -1067.6392 
-   11450        1.145  0.076457082    1861.8231    141.41934   -5.9709229    4.5516912   -1072.1909   -1067.6392 
-   11500         1.15  0.076457105       1864.1    139.85754    -5.999873    4.5014233   -1072.1407   -1067.6392 
-   11550        1.155  0.076457135     1864.553    136.29668   -6.0269465    4.3868144    -1072.026   -1067.6392 
-   11600         1.16  0.076457167    1838.5238    131.42789   -6.0482365    4.2301086   -1071.8693   -1067.6392 
-   11650        1.165  0.076457207    1805.0176    126.80497   -6.0718009    4.0813163   -1071.7205   -1067.6392 
-   11700         1.17  0.076457247    1735.2577    124.00212   -6.1059505    3.9911044   -1071.6303   -1067.6392 
-   11750        1.175  0.076457255    1641.4793    123.80317   -6.1481291     3.984701   -1071.6239   -1067.6392 
-   11800         1.18  0.076457236    1596.2043      126.199   -6.1904504    4.0618126    -1071.701   -1067.6392 
-   11850        1.185  0.076457229    1622.0725    130.64719   -6.2272702    4.2049812   -1071.8442   -1067.6392 
-   11900         1.19  0.076457283    1669.7039    136.11282   -6.2551373    4.3808969   -1072.0201   -1067.6392 
-   11950        1.195  0.076457361    1687.4469    141.27818   -6.2753897    4.5471478   -1072.1864   -1067.6392 
-   12000          1.2  0.076457336     1685.355     144.8526    -6.294312    4.6621933   -1072.3014   -1067.6392 
-   12050        1.205  0.076457364    1684.0235    145.75585   -6.3137437     4.691265   -1072.3305   -1067.6392 
-   12100         1.21  0.076457364    1695.7222    143.63233   -6.3312278    4.6229181   -1072.2622   -1067.6392 
-   12150        1.215  0.076457301    1744.0573    139.27223   -6.3471908    4.4825848   -1072.1218   -1067.6392 
-   12200         1.22  0.076457264    1815.5391    134.28007   -6.3640171    4.3219083   -1071.9611   -1067.6392 
-   12250        1.225  0.076457306    1839.4868     130.2409    -6.378914    4.1919044   -1071.8311   -1067.6392 
-   12300         1.23  0.076457381    1791.3388    128.29684   -6.3893167    4.1293333   -1071.7686   -1067.6392 
-   12350        1.235  0.076457382     1713.284    129.07652   -6.4002273     4.154428   -1071.7937   -1067.6392 
-   12400         1.24  0.076457352    1639.3792    132.52697   -6.4176635    4.2654835   -1071.9047   -1067.6392 
-   12450        1.245  0.076457344    1579.8725    137.81757   -6.4424211    4.4357656    -1072.075   -1067.6392 
-   12500         1.25  0.076457303    1557.3644    143.52235   -6.4729454    4.6193783   -1072.2586   -1067.6392 
-   12550        1.255  0.076457277    1618.5087    148.11444   -6.5082137    4.7671782   -1072.4064   -1067.6392 
-   12600         1.26  0.076457326    1720.3013     150.5465   -6.5476118     4.845456   -1072.4847   -1067.6392 
-   12650        1.265  0.076457391    1778.5404    150.56002   -6.5906298    4.8458912   -1072.4851   -1067.6392 
-   12700         1.27  0.076457351    1788.5951    148.56554   -6.6347601    4.7816972   -1072.4209   -1067.6392 
-   12750        1.275  0.076457269    1779.1884    145.24576   -6.6730452    4.6748475   -1072.3141   -1067.6392 
-   12800         1.28   0.07645728    1758.2949    141.40165    -6.701303    4.5511219   -1072.1904   -1067.6392 
-   12850        1.285  0.076457312    1712.5641     137.9123   -6.7240908    4.4388145    -1072.078   -1067.6392 
-   12900         1.29  0.076457327    1668.6646    135.42155   -6.7444763    4.3586478   -1071.9979   -1067.6392 
-   12950        1.295  0.076457332    1653.7008    134.40911   -6.7622343    4.3260615   -1071.9653   -1067.6392 
-   13000          1.3  0.076457334    1678.1215     135.3964   -6.7808215    4.3578383   -1071.9971   -1067.6392 
-   13050        1.305  0.076457316    1709.6866    138.43433   -6.7994699    4.4556163   -1072.0948   -1067.6392 
-   13100         1.31  0.076457256    1719.9198    142.81982   -6.8124215    4.5967668    -1072.236   -1067.6392 
-   13150        1.315  0.076457227    1716.5741    147.42301   -6.8192217     4.744924   -1072.3842   -1067.6392 
-   13200         1.32  0.076457238    1743.2587    150.89049   -6.8222296    4.8565276   -1072.4958   -1067.6392 
-   13250        1.325  0.076457261    1793.7636    151.98662   -6.8200794    4.8918073    -1072.531   -1067.6392 
-   13300         1.33   0.07645729    1825.2569    150.42643   -6.8140605    4.8415915   -1072.4808   -1067.6392 
-   13350        1.335  0.076457252     1838.476    147.28172   -6.8146446    4.7403765   -1072.3796   -1067.6392 
-   13400         1.34  0.076457169    1838.3398    144.11825   -6.8303357    4.6385577   -1072.2778   -1067.6392 
-   13450        1.345  0.076457222    1801.0039    141.93725   -6.8583491    4.5683605   -1072.2076   -1067.6392 
-   13500         1.35  0.076457347     1755.582    140.99498     -6.89022    4.5380327   -1072.1773   -1067.6392 
-   13550        1.355  0.076457427    1733.1918    141.21311   -6.9214427    4.5450535   -1072.1843   -1067.6392 
-   13600         1.36  0.076457431    1712.5682    142.19629   -6.9465697    4.5766981   -1072.2159   -1067.6392 
-   13650        1.365  0.076457399     1717.694     143.5117   -6.9629204    4.6190353   -1072.2583   -1067.6392 
-   13700         1.37  0.076457334    1770.8346    145.13001   -6.9802142     4.671122   -1072.3104   -1067.6392 
-   13750        1.375  0.076457247    1825.1073    146.95312   -7.0064861    4.7298002    -1072.369   -1067.6392 
-   13800         1.38  0.076457256    1824.3539    148.48573   -7.0381068    4.7791285   -1072.4184   -1067.6392 
-   13850        1.385  0.076457313    1782.7326    149.20301   -7.0651441    4.8022147   -1072.4414   -1067.6392 
-   13900         1.39  0.076457295    1750.9167    149.18894   -7.0840385    4.8017618    -1072.441   -1067.6392 
-   13950        1.395  0.076457288    1760.1963    149.12388   -7.1020342    4.7996679   -1072.4389   -1067.6392 
-   14000          1.4  0.076457265    1776.4309    149.46795   -7.1245024    4.8107421     -1072.45   -1067.6392 
-   14050        1.405  0.076457201    1795.0829    150.25585   -7.1514213    4.8361011   -1072.4753   -1067.6392 
-   14100         1.41  0.076457229    1812.6337    151.48841   -7.1831839    4.8757722    -1072.515   -1067.6392 
-   14150        1.415  0.076457297    1801.8728    153.13675   -7.2174201     4.928825   -1072.5681   -1067.6392 
-   14200         1.42  0.076457305    1773.4672    155.06508   -7.2481606    4.9908901   -1072.6301   -1067.6392 
-   14250        1.425  0.076457282    1738.9317    157.04135   -7.2698182    5.0544977   -1072.6937   -1067.6392 
-   14300         1.43  0.076457306    1716.5389    158.77479   -7.2837833    5.1102898   -1072.7495   -1067.6392 
-   14350        1.435   0.07645735    1720.7949     159.7069   -7.2945528    5.1402904   -1072.7795   -1067.6392 
-   14400         1.44  0.076457333    1748.7885    159.02986   -7.3011362    5.1184995   -1072.7577   -1067.6392 
-   14450        1.445  0.076457295    1742.8885    156.42679   -7.3047662    5.0347176    -1072.674   -1067.6392 
-   14500         1.45  0.076457256    1670.5068    152.24569   -7.3102428    4.9001455   -1072.5394   -1067.6392 
-   14550        1.455  0.076457265    1584.5241    147.05373    -7.318176    4.7330384   -1072.3723   -1067.6392 
-   14600         1.46  0.076457287    1529.9826    141.71242   -7.3290619    4.5611241   -1072.2004   -1067.6392 
-   14650        1.465  0.076457308    1510.2873    137.60969   -7.3489824    4.4290747   -1072.0683   -1067.6392 
-   14700         1.47  0.076457333    1517.9737    136.06432   -7.3778607    4.3793359   -1072.0186   -1067.6392 
-   14750        1.475  0.076457349    1536.5785     137.7444   -7.4074887    4.4334105   -1072.0726   -1067.6392 
-   14800         1.48  0.076457332     1570.427    142.60265    -7.435251     4.589777    -1072.229   -1067.6392 
-   14850        1.485  0.076457277    1605.5273    149.55383   -7.4584362     4.813506   -1072.4527   -1067.6392 
-   14900         1.49  0.076457286    1619.5816    156.68247   -7.4687128     5.042947   -1072.6822   -1067.6392 
-   14950        1.495  0.076457352    1628.8798    162.48759   -7.4692532    5.2297891    -1072.869   -1067.6392 
-   15000          1.5  0.076457367    1645.2779    166.28468   -7.4710214    5.3520015   -1072.9912   -1067.6392 
-   15050        1.505  0.076457354    1659.3085    168.01268   -7.4835147    5.4076185   -1073.0469   -1067.6392 
-   15100         1.51  0.076457322    1657.5151     167.8691   -7.5090057    5.4029973   -1073.0422   -1067.6392 
-   15150        1.515  0.076457334    1619.1825    165.90116   -7.5343027    5.3396576   -1072.9789   -1067.6392 
-   15200         1.52  0.076457345     1564.833    162.54809   -7.5475534    5.2317363    -1072.871   -1067.6392 
-   15250        1.525  0.076457333    1526.2301     158.9992   -7.5544031    5.1175126   -1072.7567   -1067.6392 
-   15300         1.53  0.076457299    1516.6129    156.42636   -7.5677145    5.0347037   -1072.6739   -1067.6392 
-   15350        1.535   0.07645727    1514.4631    155.10745   -7.5910984    4.9922537   -1072.6315   -1067.6392 
-   15400         1.54  0.076457295    1489.0219    154.49939   -7.6168589    4.9726826   -1072.6119   -1067.6392 
-   15450        1.545  0.076457307      1454.98    154.09722   -7.6374985    4.9597386    -1072.599   -1067.6392 
-   15500         1.55  0.076457289    1465.2041    153.94567   -7.6532363    4.9548609   -1072.5941   -1067.6392 
-   15550        1.555  0.076457258    1507.1468     154.2404   -7.6663203     4.964347   -1072.6036   -1067.6392 
-   15600         1.56  0.076457196    1529.3808    154.91397   -7.6776911    4.9860264   -1072.6253   -1067.6392 
-   15650        1.565  0.076457177    1523.9817     156.0119    -7.695343     5.021364   -1072.6606   -1067.6392 
-   15700         1.57  0.076457193    1522.7643    157.82491   -7.7296805    5.0797172   -1072.7189   -1067.6392 
-   15750        1.575  0.076457243    1494.5697      160.297   -7.7768073    5.1592832   -1072.7985   -1067.6392 
-   15800         1.58  0.076457287    1432.4424    162.81609   -7.8203339    5.2403621   -1072.8796   -1067.6392 
-   15850        1.585   0.07645733    1402.4977    164.59576   -7.8451116    5.2976423   -1072.9369   -1067.6392 
-   15900         1.59  0.076457402     1416.812    165.26647   -7.8504137    5.3192297   -1072.9585   -1067.6392 
-   15950        1.595  0.076457391    1434.0052    165.00555   -7.8513437    5.3108318   -1072.9501   -1067.6392 
-   16000          1.6   0.07645732     1448.028     163.9183   -7.8607479    5.2758378   -1072.9151   -1067.6392 
-   16050        1.605  0.076457324    1476.1802    161.67871   -7.8741051    5.2037547    -1072.843   -1067.6392 
-   16100         1.61  0.076457365    1517.1195      158.257   -7.8821118    5.0936245   -1072.7329   -1067.6392 
-   16150        1.615   0.07645732    1551.8013    154.48554   -7.8845021    4.9722371   -1072.6115   -1067.6392 
-   16200         1.62  0.076457224    1563.4592    151.61692   -7.8867696    4.8799081   -1072.5191   -1067.6392 
-   16250        1.625  0.076457231    1568.8982    150.52413   -7.8928325    4.8447358    -1072.484   -1067.6392 
-   16300         1.63  0.076457315    1587.8208    151.31592   -7.9028799    4.8702203   -1072.5095   -1067.6392 
-   16350        1.635  0.076457401    1587.1658    153.58503   -7.9155357    4.9432533   -1072.5825   -1067.6392 
-   16400         1.64    0.0764574    1564.8466    156.97281   -7.9329671    5.0522917   -1072.6915   -1067.6392 
-   16450        1.645  0.076457324    1559.9515    161.25392   -7.9569659    5.1900827   -1072.8293   -1067.6392 
-   16500         1.65   0.07645729    1572.1491    166.16033   -7.9871415    5.3479991   -1072.9872   -1067.6392 
-   16550        1.655  0.076457319    1587.1041    171.09675   -8.0223182    5.5068818   -1073.1461   -1067.6392 
-   16600         1.66  0.076457367    1611.2738    175.10798   -8.0612322    5.6359861   -1073.2752   -1067.6392 
-   16650        1.665  0.076457363     1645.197    177.28144    -8.100579    5.7059409   -1073.3452   -1067.6392 
-   16700         1.67  0.076457373     1687.596    177.10275   -8.1330656    5.7001896   -1073.3394   -1067.6392 
-   16750        1.675  0.076457406    1741.0657    174.63626   -8.1549243    5.6208035     -1073.26   -1067.6392 
-   16800         1.68  0.076457428    1770.5295     170.6939   -8.1775588    5.4939157   -1073.1331   -1067.6392 
-   16850        1.685  0.076457412    1764.9164    166.35555   -8.2116214    5.3542824   -1072.9935   -1067.6392 
-   16900         1.69  0.076457377    1753.4555    162.46345     -8.24703    5.2290123   -1072.8682   -1067.6392 
-   16950        1.695  0.076457382    1737.3044    159.85392   -8.2679658    5.1450224   -1072.7843   -1067.6392 
-   17000          1.7  0.076457397    1698.4267    159.38372   -8.2771546    5.1298887   -1072.7691   -1067.6392 
-   17050        1.705  0.076457398    1648.5432    161.02257   -8.2829365    5.1826363   -1072.8219   -1067.6392 
-   17100         1.71  0.076457362    1597.8104    163.90303   -8.2883924    5.2753461   -1072.9146   -1067.6392 
-   17150        1.715  0.076457407    1581.3305    167.13768   -8.2982879    5.3794559   -1073.0187   -1067.6392 
-   17200         1.72  0.076457416    1615.3538    169.91691   -8.3147181    5.4689075   -1073.1081   -1067.6392 
-   17250        1.725  0.076457317     1640.517    171.76528   -8.3382653    5.5283989   -1073.1676   -1067.6392 
-   17300         1.73  0.076457279    1642.0824    172.72393   -8.3672834    5.5592538   -1073.1985   -1067.6392 
-   17350        1.735  0.076457358    1654.7782    173.20812   -8.3956352    5.5748377   -1073.2141   -1067.6392 
-   17400         1.74  0.076457387    1690.9444    174.02756   -8.4250034    5.6012122   -1073.2404   -1067.6392 
-   17450        1.745  0.076457318    1700.9667    175.61591   -8.4582001    5.6523344   -1073.2916   -1067.6392 
-   17500         1.75  0.076457288    1647.3737    177.46686   -8.4919066    5.7119087   -1073.3511   -1067.6392 
-   17550        1.755  0.076457298    1540.9506    178.64086   -8.5244634    5.7496947   -1073.3889   -1067.6392 
-   17600         1.76  0.076457329    1446.6813    178.43003    -8.554886    5.7429089   -1073.3821   -1067.6392 
-   17650        1.765  0.076457379    1412.0895    176.95558   -8.5854884    5.6954528   -1073.3347   -1067.6392 
-   17700         1.77  0.076457349     1414.559     175.0213   -8.6219735    5.6331963   -1073.2724   -1067.6392 
-   17750        1.775  0.076457246    1413.6264    173.04798   -8.6573217    5.5696835   -1073.2089   -1067.6392 
-   17800         1.78  0.076457222     1399.031    170.80066    -8.673405    5.4973518   -1073.1366   -1067.6392 
-   17850        1.785  0.076457257    1402.9589    168.32364   -8.6692442     5.417627   -1073.0569   -1067.6392 
-   17900         1.79  0.076457292    1421.4914    166.26754    -8.667908    5.3514498   -1072.9907   -1067.6392 
-   17950        1.795   0.07645729    1459.6161    165.06532   -8.6883597    5.3127556    -1072.952   -1067.6392 
-   18000          1.8   0.07645728    1526.0272     164.4467    -8.724083    5.2928448   -1072.9321   -1067.6392 
-   18050        1.805  0.076457285     1579.053    164.14599   -8.7580049     5.283166   -1072.9224   -1067.6392 
-   18100         1.81  0.076457295    1585.8299    164.68311   -8.7876471    5.3004537   -1072.9397   -1067.6392 
-   18150        1.815  0.076457311    1571.4213    167.11719     -8.82749    5.3787965    -1073.018   -1067.6392 
-   18200         1.82  0.076457253    1566.7735    171.84493   -8.8828984    5.5309623   -1073.1702   -1067.6392 
-   18250        1.825  0.076457211    1565.9409    178.03402   -8.9379169    5.7301632   -1073.3694   -1067.6392 
-   18300         1.83  0.076457261    1564.3982    184.19934    -8.977693    5.9285986   -1073.5678   -1067.6392 
-   18350        1.835   0.07645725    1565.4674    188.93147   -9.0068361    6.0809061   -1073.7201   -1067.6392 
-   18400         1.84  0.076457214    1575.9469    191.19229   -9.0319747    6.1536724   -1073.7929   -1067.6392 
-   18450        1.845  0.076457289    1591.7212    190.75232   -9.0530056    6.1395115   -1073.7787   -1067.6392 
-   18500         1.85  0.076457356    1602.2968    188.42238   -9.0750081    6.0645207   -1073.7038   -1067.6392 
-   18550        1.855  0.076457289     1601.939    185.22419   -9.1006094    5.9615844   -1073.6008   -1067.6392 
-   18600         1.86  0.076457199    1571.9204    181.88092   -9.1245655    5.8539786   -1073.4932   -1067.6392 
-   18650        1.865  0.076457174    1547.9534    179.20735   -9.1468721    5.7679277   -1073.4072   -1067.6392 
-   18700         1.87  0.076457165    1552.3316    177.96057   -9.1713552    5.7277992    -1073.367   -1067.6392 
-   18750        1.875  0.076457197    1553.5318     178.2992   -9.1953424    5.7386981   -1073.3779   -1067.6392 
-   18800         1.88  0.076457184    1502.7768    179.82752   -9.2133625    5.7878883   -1073.4271   -1067.6392 
-   18850        1.885  0.076457121     1411.167    181.98955    -9.226772     5.857475   -1073.4967   -1067.6392 
-   18900         1.89   0.07645718    1331.5599    184.25555    -9.244306    5.9304078   -1073.5696   -1067.6392 
-   18950        1.895  0.076457306    1300.8838    185.96704    -9.269864    5.9854936   -1073.6247   -1067.6392 
-   19000          1.9  0.076457332    1341.3268    186.45142   -9.2968684    6.0010837   -1073.6403   -1067.6392 
-   19050        1.905  0.076457294    1418.9495    185.73025   -9.3201217    5.9778722   -1073.6171   -1067.6392 
-   19100         1.91  0.076457261    1469.3348    184.71078   -9.3405594    5.9450597   -1073.5843   -1067.6392 
-   19150        1.915   0.07645726    1494.8858    184.40838   -9.3593456    5.9353267   -1073.5746   -1067.6392 
-   19200         1.92  0.076457302    1535.9214    185.12696   -9.3754395     5.958455   -1073.5977   -1067.6392 
-   19250        1.925  0.076457322    1578.5937     186.7022   -9.3955891    6.0091552   -1073.6484   -1067.6392 
-   19300         1.93   0.07645736    1578.7452    188.80101   -9.4323472     6.076707   -1073.7159   -1067.6392 
-   19350        1.935  0.076457464    1549.5413    190.55677   -9.4860328    6.1332175   -1073.7725   -1067.6392 
-   19400         1.94  0.076457401    1518.0105     190.8838    -9.545051    6.1437434    -1073.783   -1067.6392 
-   19450        1.945  0.076457226    1476.9524    189.41845   -9.6005799    6.0965799   -1073.7358   -1067.6392 
-   19500         1.95  0.076457236    1453.8032     186.8834   -9.6531215    6.0149872   -1073.6542   -1067.6392 
-   19550        1.955  0.076457309    1436.5876    184.62159   -9.7075641     5.942189   -1073.5814   -1067.6392 
-   19600         1.96  0.076457314    1395.5458    183.83049   -9.7642712    5.9167271    -1073.556   -1067.6392 
-   19650        1.965  0.076457309     1342.194    185.07394   -9.8173107    5.9567485    -1073.596   -1067.6392 
-   19700         1.97  0.076457382    1296.9221    188.42121    -9.866389    6.0644829   -1073.7037   -1067.6392 
-   19750        1.975  0.076457367    1284.6809    193.29911   -9.9107399    6.2214817   -1073.8607   -1067.6392 
-   19800         1.98  0.076457239    1277.2922    198.66316    -9.946204    6.3941279   -1074.0334   -1067.6392 
-   19850        1.985  0.076457182    1240.7957    203.40147   -9.9754722    6.5466343   -1074.1859   -1067.6392 
-   19900         1.99   0.07645726    1203.1195    206.12078   -10.001353    6.6341571   -1074.2734   -1067.6392 
-   19950        1.995  0.076457363    1202.7274    205.68644   -10.025039    6.6201776   -1074.2594   -1067.6392 
-   20000            2  0.076457341     1220.191    202.20273   -10.047292    6.5080517   -1074.1473   -1067.6392 
-   20050        2.005  0.076457241    1219.9293    197.12841   -10.066398    6.3447308    -1073.984   -1067.6392 
-   20100         2.01  0.076457168    1194.4117    192.23758   -10.079101    6.1873157   -1073.8265   -1067.6392 
-   20150        2.015  0.076457198    1169.6328    188.78101   -10.085348    6.0760632   -1073.7153   -1067.6392 
-   20200         2.02  0.076457237    1170.2112    187.39597   -10.084836    6.0314848   -1073.6707   -1067.6392 
-   20250        2.025  0.076457263    1178.3781    188.35798   -10.080252    6.0624476   -1073.7017   -1067.6392 
-   20300         2.03  0.076457263    1193.5136    191.43468   -10.076517    6.1614738   -1073.8007   -1067.6392 
-   20350        2.035  0.076457217     1217.151    195.69411   -10.073155    6.2985667   -1073.9378   -1067.6392 
-   20400         2.04  0.076457203    1235.3327     200.1109   -10.073615    6.4407245     -1074.08   -1067.6392 
-   20450        2.045  0.076457254    1242.9155    203.63993   -10.081258    6.5543091   -1074.1935   -1067.6392 
-   20500         2.05  0.076457271    1241.9055     205.2779   -10.095394    6.6070286   -1074.2463   -1067.6392 
-   20550        2.055  0.076457271    1221.6949    204.56884   -10.116586    6.5842068   -1074.2234   -1067.6392 
-   20600         2.06  0.076457294    1226.6359    201.68982   -10.144389    6.4915433   -1074.1308   -1067.6392 
-   20650        2.065   0.07645732    1283.4482    197.23304   -10.174916    6.3480985   -1073.9873   -1067.6392 
-   20700         2.07  0.076457316      1329.13    192.42022   -10.208859    6.1931942   -1073.8324   -1067.6392 
-   20750        2.075  0.076457251    1326.0056    189.01786   -10.251588    6.0836867   -1073.7229   -1067.6392 
-   20800         2.08  0.076457224    1289.0675    188.31447   -10.298492    6.0610474   -1073.7003   -1067.6392 
-   20850        2.085  0.076457272    1261.4039    190.77218   -10.344257    6.1401507   -1073.7794   -1067.6392 
-   20900         2.09  0.076457341    1274.4048    195.96512   -10.390177    6.3072895   -1073.9465   -1067.6392 
-   20950        2.095  0.076457382    1294.6179    202.31796    -10.42989    6.5117606    -1074.151   -1067.6392 
-   21000          2.1  0.076457336    1271.5204    207.81694   -10.451365    6.6887496    -1074.328   -1067.6392 
-   21050        2.105  0.076457218    1224.8924    211.49094   -10.462946    6.8070002   -1074.4462   -1067.6392 
-   21100         2.11  0.076457179    1197.0124    213.27369   -10.482662    6.8643792   -1074.5036   -1067.6392 
-   21150        2.115  0.076457232    1200.2169    213.01628   -10.509071    6.8560942   -1074.4953   -1067.6392 
-   21200         2.12  0.076457334    1233.3373    211.01674   -10.539776    6.7917377    -1074.431   -1067.6392 
-   21250        2.125  0.076457324    1292.2293    208.23361   -10.582784    6.7021603   -1074.3414   -1067.6392 
-   21300         2.13  0.076457234    1353.0348    205.33718   -10.632972    6.6089366   -1074.2482   -1067.6392 
-   21350        2.135  0.076457274    1390.9107    202.43255   -10.667402    6.5154488   -1074.1547   -1067.6392 
-   21400         2.14  0.076457309    1398.7408    199.69704   -10.670157    6.4274041   -1074.0666   -1067.6392 
-   21450        2.145  0.076457306    1400.5231    197.71241   -10.646924    6.3635274   -1074.0028   -1067.6392 
-   21500         2.15  0.076457319    1422.7259    197.36253   -10.618311    6.3522661   -1073.9915   -1067.6392 
-   21550        2.155  0.076457297    1434.7766    199.14128   -10.598724    6.4095165   -1074.0487   -1067.6392 
-   21600         2.16  0.076457278    1429.5442    202.52793   -10.589548    6.5185185   -1074.1577   -1067.6392 
-   21650        2.165  0.076457295     1420.497     206.1935   -10.591701     6.636498   -1074.2757   -1067.6392 
-   21700         2.17  0.076457276    1378.0825    208.36958   -10.599065    6.7065365   -1074.3458   -1067.6392 
-   21750        2.175  0.076457297    1325.5891    208.06821   -10.604715    6.6968368   -1074.3361   -1067.6392 
-   21800         2.18  0.076457341    1286.1379    205.87017   -10.612217    6.6260911   -1074.2653   -1067.6392 
-   21850        2.185  0.076457343    1249.4394    203.00417   -10.618963    6.5338467   -1074.1731   -1067.6392 
-   21900         2.19  0.076457342    1219.6068    200.92404   -10.618829    6.4668963   -1074.1061   -1067.6392 
-   21950        2.195  0.076457255    1203.2091    201.06239   -10.615316    6.4713491   -1074.1106   -1067.6392 
-   22000          2.2  0.076457157    1207.2707    203.83245   -10.616122    6.5605055   -1074.1997   -1067.6392 
-   22050        2.205  0.076457174    1213.7955    208.32753   -10.627885    6.7051832   -1074.3444   -1067.6392 
-   22100         2.21  0.076457305    1217.4318    212.84143   -10.652913    6.8504667   -1074.4897   -1067.6392 
-   22150        2.215  0.076457345    1210.5327     215.5321   -10.688094    6.9370678   -1074.5763   -1067.6392 
-   22200         2.22  0.076457215    1195.2458    215.20969    -10.73343    6.9266909   -1074.5659   -1067.6392 
-   22250        2.225  0.076457077    1182.8507    211.73156   -10.788326    6.8147447    -1074.454   -1067.6392 
-   22300         2.23  0.076457075    1161.1546    206.13732   -10.841515    6.6346895   -1074.2739   -1067.6392 
-   22350        2.235  0.076457134    1136.2879    200.67718   -10.880177    6.4589508   -1074.0982   -1067.6392 
-   22400         2.24   0.07645722    1141.1588    197.90394   -10.902196     6.369692   -1074.0089   -1067.6392 
-   22450        2.245   0.07645725    1183.4596    199.22083   -10.913175     6.412077   -1074.0513   -1067.6392 
-   22500         2.25  0.076457199    1229.4238    204.41082   -10.921755    6.5791208   -1074.2184   -1067.6392 
-   22550        2.255  0.076457171     1264.902    212.14836   -10.939819    6.8281595   -1074.4674   -1067.6392 
-   22600         2.26  0.076457158    1287.9026    220.33991   -10.971089     7.091811    -1074.731   -1067.6392 
-   22650        2.265  0.076457207    1311.4828     226.7258   -11.007167    7.2973458   -1074.9366   -1067.6392 
-   22700         2.27  0.076457319    1353.9253    229.84218   -11.040634    7.3976489   -1075.0369   -1067.6392 
-   22750        2.275  0.076457274    1390.1174    229.24441   -11.068644    7.3784091   -1075.0176   -1067.6392 
-   22800         2.28  0.076457156    1387.0664    225.36499   -11.095325    7.2535471   -1074.8928   -1067.6392 
-   22850        2.285  0.076457176    1360.9519    219.18675   -11.130488    7.0546956   -1074.6939   -1067.6392 
-   22900         2.29  0.076457316     1344.359    211.76274   -11.174978    6.8157482    -1074.455   -1067.6392 
-   22950        2.295   0.07645732    1299.3984    204.35647   -11.214963    6.5773717   -1074.2166   -1067.6392 
-   23000          2.3  0.076457162    1231.7571    198.93484     -11.2383    6.4028722   -1074.0421   -1067.6392 
-   23050        2.305   0.07645712    1199.0791    197.45133   -11.245595    6.3551243   -1073.9944   -1067.6392 
-   23100         2.31  0.076457206    1194.5403    200.36018   -11.246069    6.4487479    -1074.088   -1067.6392 
-   23150        2.315   0.07645717    1213.0855    206.27572   -11.249945    6.6391441   -1074.2784   -1067.6392 
-   23200         2.32  0.076457149    1247.0389    212.62317    -11.25317    6.8434419   -1074.4827   -1067.6392 
-   23250        2.325  0.076457232    1252.9771    217.14066   -11.243809    6.9888406   -1074.6281   -1067.6392 
-   23300         2.33  0.076457298    1246.3963     219.5467   -11.230203    7.0662811   -1074.7055   -1067.6392 
-   23350        2.335  0.076457347    1263.8532    220.90621   -11.226826    7.1100378   -1074.7493   -1067.6392 
-   23400         2.34  0.076457343    1278.9193    222.02245   -11.231757    7.1459649   -1074.7852   -1067.6392 
-   23450        2.345  0.076457298    1271.4615    223.28544   -11.242585    7.1866153   -1074.8258   -1067.6392 
-   23500         2.35  0.076457216    1263.4764    224.76526   -11.261772    7.2342444   -1074.8735   -1067.6392 
-   23550        2.355  0.076457156    1269.5953    225.95356   -11.284145    7.2724905   -1074.9117   -1067.6392 
-   23600         2.36  0.076457239     1268.359    226.26773   -11.305282    7.2826025   -1074.9218   -1067.6392 
-   23650        2.365  0.076457257    1265.5906    225.69913     -11.3327    7.2643016   -1074.9035   -1067.6392 
-   23700         2.37  0.076457123    1275.7614    224.53597   -11.374051    7.2268646   -1074.8661   -1067.6392 
-   23750        2.375  0.076457085    1287.3169    222.75095   -11.424079    7.1694122   -1074.8086   -1067.6392 
-   23800         2.38  0.076457174    1303.4659    219.83945   -11.467156    7.0757035   -1074.7149   -1067.6392 
-   23850        2.385  0.076457349    1312.2776     215.4104   -11.491657    6.9331509   -1074.5724   -1067.6392 
-   23900         2.39  0.076457447    1300.2196    210.22181   -11.505842     6.766152   -1074.4054   -1067.6392 
-   23950        2.395  0.076457318    1285.3883    205.91466   -11.523034    6.6275231   -1074.2668   -1067.6392 
-   24000          2.4  0.076457215    1271.3069    203.89116   -11.544141    6.5623954   -1074.2016   -1067.6392 
-   24050        2.405   0.07645717    1275.6297    204.82158   -11.568504    6.5923414   -1074.2316   -1067.6392 
-   24100         2.41  0.076457155    1308.5278    208.28691   -11.593169     6.703876   -1074.3431   -1067.6392 
-   24150        2.415  0.076457173    1320.3939    213.14435   -11.610405    6.8602164   -1074.4994   -1067.6392 
-   24200         2.42  0.076457286    1290.2677    218.34701   -11.616172    7.0276681   -1074.6669   -1067.6392 
-   24250        2.425   0.07645742    1266.5534    223.16759   -11.612622     7.182822   -1074.8221   -1067.6392 
-   24300         2.43  0.076457424    1263.1458    227.14553   -11.607449     7.310855   -1074.9501   -1067.6392 
-   24350        2.435  0.076457322    1278.3394    229.88879   -11.606753    7.3991491   -1075.0384   -1067.6392 
-   24400         2.44  0.076457217    1299.8856    231.18375    -11.60862    7.4408286   -1075.0801   -1067.6392 
-   24450        2.445  0.076457261    1314.6037    231.51695   -11.609751    7.4515526   -1075.0908   -1067.6392 
-   24500         2.45  0.076457395    1306.5195    231.80528   -11.609243    7.4608328   -1075.1001   -1067.6392 
-   24550        2.455  0.076457379    1284.1202    232.64324    -11.61431    7.4878034    -1075.127   -1067.6392 
-   24600         2.46  0.076457237    1266.9925    233.34522   -11.628582     7.510397   -1075.1496   -1067.6392 
-   24650        2.465  0.076457198    1282.9995    232.39636   -11.648257    7.4798573   -1075.1191   -1067.6392 
-   24700         2.47   0.07645726     1305.414    229.20359   -11.674265    7.3770956   -1075.0163   -1067.6392 
-   24750        2.475   0.07645732    1301.6393    224.60137   -11.703977    7.2289695   -1074.8682   -1067.6392 
-   24800         2.48  0.076457337    1286.6037    220.28411   -11.728511     7.090015   -1074.7292   -1067.6392 
-   24850        2.485  0.076457248    1285.2636    217.75575   -11.741746    7.0086378   -1074.6479   -1067.6392 
-   24900         2.49  0.076457211    1273.3347    217.15842   -11.738866    6.9894122   -1074.6286   -1067.6392 
-   24950        2.495  0.076457314    1254.4627    217.67065   -11.724117    7.0058988   -1074.6451   -1067.6392 
-   25000          2.5   0.07645736    1252.7349     218.6929   -11.717307    7.0388007    -1074.678   -1067.6392 
-   25050        2.505  0.076457303    1253.3725     220.1096   -11.733758    7.0843985   -1074.7236   -1067.6392 
-   25100         2.51  0.076457303    1226.6085    221.88399   -11.763112    7.1415083   -1074.7807   -1067.6392 
-   25150        2.515  0.076457323    1179.7816    224.12648   -11.787319    7.2136847   -1074.8529   -1067.6392 
-   25200         2.52  0.076457341    1147.9357    227.17475   -11.806595    7.3117955    -1074.951   -1067.6392 
-   25250        2.525  0.076457289    1122.8538    230.61744   -11.827081    7.4226013   -1075.0618   -1067.6392 
-   25300         2.53  0.076457275    1123.0584    232.62891   -11.840179     7.487342   -1075.1266   -1067.6392 
-   25350        2.535  0.076457325    1135.7283    231.67931   -11.840266    7.4567784    -1075.096   -1067.6392 
-   25400         2.54  0.076457369    1132.9884    228.34818   -11.841402    7.3495632   -1074.9888   -1067.6392 
-   25450        2.545  0.076457373    1126.8396    224.33046   -11.849704    7.2202499   -1074.8595   -1067.6392 
-   25500         2.55  0.076457345    1138.9754    220.94924   -11.854541    7.1114227   -1074.7507   -1067.6392 
-   25550        2.555  0.076457293    1161.4091    218.97947    -11.85351    7.0480242   -1074.6873   -1067.6392 
-   25600         2.56  0.076457314    1174.3492    218.77523   -11.860158    7.0414507   -1074.6807   -1067.6392 
-   25650        2.565   0.07645744    1168.4635    220.04213   -11.881157    7.0822266   -1074.7215   -1067.6392 
-   25700         2.57  0.076457455    1176.9925    222.26325   -11.910611     7.153715   -1074.7929   -1067.6392 
-   25750        2.575  0.076457341    1184.7961    225.03857   -11.939316    7.2430409   -1074.8823   -1067.6392 
-   25800         2.58  0.076457304    1154.7511    227.79451   -11.960291    7.3317431    -1074.971   -1067.6392 
-   25850        2.585  0.076457382    1114.3611    229.90007    -11.97576    7.3995122   -1075.0387   -1067.6392 
-   25900         2.59  0.076457443    1085.8869    230.83015   -11.989347    7.4294476   -1075.0687   -1067.6392 
-   25950        2.595  0.076457402    1078.3201    230.19636   -12.002061    7.4090485   -1075.0483   -1067.6392 
-   26000          2.6  0.076457319    1095.9541    227.61221   -12.008597    7.3258755   -1074.9651   -1067.6392 
-   26050        2.605  0.076457291    1140.9903    223.50282   -12.008527    7.1936117   -1074.8328   -1067.6392 
-   26100         2.61  0.076457385     1178.622    219.76032   -12.018995    7.0731563   -1074.7124   -1067.6392 
-   26150        2.615  0.076457448    1173.4374    218.06955   -12.044671    7.0187377    -1074.658   -1067.6392 
-   26200         2.62  0.076457408    1151.1453    218.96082   -12.075861    7.0474238   -1074.6867   -1067.6392 
-   26250        2.625  0.076457383    1155.4138    222.06391   -12.101821    7.1472992   -1074.7865   -1067.6392 
-   26300         2.63  0.076457372    1194.7964    226.66949   -12.116261    7.2955333   -1074.9348   -1067.6392 
-   26350        2.635  0.076457363    1223.2766    232.21329   -12.127208    7.4739649   -1075.1132   -1067.6392 
-   26400         2.64  0.076457354    1223.9805    237.61275   -12.140513    7.6477507    -1075.287   -1067.6392 
-   26450        2.645  0.076457281     1218.086    241.25999    -12.14955    7.7651401   -1075.4044   -1067.6392 
-   26500         2.65   0.07645724    1226.9905    242.22464   -12.151248    7.7961882   -1075.4354   -1067.6392 
-   26550        2.655  0.076457293    1247.8203     240.6035   -12.151475    7.7440104   -1075.3832   -1067.6392 
-   26600         2.66  0.076457269    1242.9798    237.04434   -12.161376    7.6294559   -1075.2687   -1067.6392 
-   26650        2.665  0.076457162    1205.6877    232.19203   -12.183196    7.4732806   -1075.1125   -1067.6392 
-   26700         2.67   0.07645716    1172.6996    227.25303   -12.214748    7.3143152   -1074.9535   -1067.6392 
-   26750        2.675  0.076457262    1153.9255    224.05517   -12.256042    7.2113895   -1074.8506   -1067.6392 
-   26800         2.68  0.076457311    1136.0414    223.48738   -12.295525    7.1931146   -1074.8323   -1067.6392 
-   26850        2.685  0.076457307    1118.9445    225.12955   -12.319088    7.2459693   -1074.8852   -1067.6392 
-   26900         2.69  0.076457308    1108.0624     228.2382   -12.325255    7.3460238   -1074.9853   -1067.6392 
-   26950        2.695  0.076457378    1116.2269    232.45212   -12.323702    7.4816518   -1075.1209   -1067.6392 
-   27000          2.7   0.07645739    1134.9488    237.58432   -12.328662    7.6468358   -1075.2861   -1067.6392 
-   27050        2.705   0.07645735    1138.9878    242.69968   -12.344967    7.8114775   -1075.4507   -1067.6392 
-   27100         2.71   0.07645736    1129.3313    246.18245   -12.366079    7.9235733   -1075.5628   -1067.6392 
-   27150        2.715  0.076457354    1124.2775    246.92127   -12.384885    7.9473528   -1075.5866   -1067.6392 
-   27200         2.72  0.076457305     1108.739    245.14655   -12.403913    7.8902318   -1075.5295   -1067.6392 
-   27250        2.725  0.076457306    1108.6304    241.74994   -12.427874    7.7809096   -1075.4201   -1067.6392 
-   27300         2.73  0.076457366    1145.8269    237.40384   -12.453673     7.641027   -1075.2803   -1067.6392 
-   27350        2.735  0.076457346    1182.0337    232.72259   -12.475581    7.4903572   -1075.1296   -1067.6392 
-   27400         2.74  0.076457288    1197.1644    228.48145   -12.490327    7.3538529   -1074.9931   -1067.6392 
-   27450        2.745  0.076457272    1211.3793    225.74198    -12.50044    7.2656808   -1074.9049   -1067.6392 
-   27500         2.75  0.076457331    1258.8799    225.52316   -12.511305    7.2586379   -1074.8979   -1067.6392 
-   27550        2.755  0.076457388    1308.0524    227.54337   -12.522462    7.3236601   -1074.9629   -1067.6392 
-   27600         2.76  0.076457348     1328.121    230.14115   -12.523762    7.4072716   -1075.0465   -1067.6392 
-   27650        2.765  0.076457243    1340.2612    232.32442   -12.510293    7.4775417   -1075.1168   -1067.6392 
-   27700         2.77  0.076457161    1351.5963     234.3197   -12.488706    7.5417616    -1075.181   -1067.6392 
-   27750        2.775  0.076457282    1357.7982    236.12334   -12.460757    7.5998128    -1075.239   -1067.6392 
-   27800         2.78  0.076457422    1361.4651    237.29306   -12.430447    7.6374614   -1075.2767   -1067.6392 
-   27850        2.785  0.076457378    1361.9438    237.41071   -12.408369    7.6412479   -1075.2805   -1067.6392 
-   27900         2.79  0.076457207    1354.0021    236.45794   -12.402868    7.6105824   -1075.2498   -1067.6392 
-   27950        2.795  0.076457167    1330.2965    235.02473   -12.414971    7.5644534   -1075.2037   -1067.6392 
-   28000          2.8  0.076457251    1299.3048     233.7726    -12.43317    7.5241524   -1075.1634   -1067.6392 
-   28050        2.805  0.076457269    1277.0133    233.28243   -12.448406    7.5083761   -1075.1476   -1067.6392 
-   28100         2.81  0.076457225    1251.8497     234.0353   -12.464212    7.5326077   -1075.1718   -1067.6392 
-   28150        2.815  0.076457297    1208.4966    235.64084   -12.477803    7.5842833   -1075.2235   -1067.6392 
-   28200         2.82  0.076457399    1198.6158    237.16084   -12.484054    7.6332057   -1075.2724   -1067.6392 
-   28250        2.825  0.076457406    1239.4401     237.9696   -12.486107    7.6592361   -1075.2985   -1067.6392 
-   28300         2.83  0.076457357    1293.9124     237.8743   -12.489779    7.6561691   -1075.2954   -1067.6392 
-   28350        2.835  0.076457319    1312.3301    237.34832    -12.50409      7.63924   -1075.2785   -1067.6392 
-   28400         2.84  0.076457322    1285.5505    237.14016   -12.527163    7.6325402   -1075.2718   -1067.6392 
-   28450        2.845  0.076457378    1245.9557    237.75445   -12.548289    7.6523114   -1075.2915   -1067.6392 
-   28500         2.85  0.076457388    1235.3861    238.91062   -12.557157    7.6895238   -1075.3288   -1067.6392 
-   28550        2.855  0.076457337    1268.9513    240.25184   -12.560084    7.7326918   -1075.3719   -1067.6392 
-   28600         2.86  0.076457363    1304.4221    241.87684   -12.576878    7.7849937   -1075.4242   -1067.6392 
-   28650        2.865  0.076457362    1297.8936    243.05258    -12.60596    7.8228358   -1075.4621   -1067.6392 
-   28700         2.87  0.076457347    1249.8912    242.36176   -12.630048    7.8006014   -1075.4398   -1067.6392 
-   28750        2.875  0.076457391    1211.5737    239.53884   -12.648513    7.7097434    -1075.349   -1067.6392 
-   28800         2.88  0.076457383    1202.6703    235.69511   -12.669768      7.58603   -1075.2253   -1067.6392 
-   28850        2.885   0.07645729    1216.8735    232.20584   -12.686867    7.4737252    -1075.113   -1067.6392 
-   28900         2.89  0.076457246    1241.5924    230.54911   -12.693862    7.4204019   -1075.0596   -1067.6392 
-   28950        2.895  0.076457286     1240.767    231.97347   -12.701097    7.4662461   -1075.1055   -1067.6392 
-   29000          2.9  0.076457358    1217.5962    236.18629   -12.716277    7.6018392   -1075.2411   -1067.6392 
-   29050        2.905  0.076457432    1196.6203    241.17448    -12.73636    7.7623879   -1075.4016   -1067.6392 
-   29100         2.91  0.076457522    1195.7297     244.6264   -12.752906    7.8734904   -1075.5127   -1067.6392 
-   29150        2.915  0.076457557    1231.0931    245.54928   -12.765411    7.9031941   -1075.5424   -1067.6392 
-   29200         2.92   0.07645753    1267.4904    244.15127   -12.781472    7.8581982   -1075.4974   -1067.6392 
-   29250        2.925  0.076457521    1284.1755     240.9389   -12.800258    7.7548054    -1075.394   -1067.6392 
-   29300         2.93  0.076457564    1286.0387    237.25035   -12.821281    7.6360866   -1075.2753   -1067.6392 
-   29350        2.935  0.076457553    1256.2955    235.11519   -12.847909    7.5673647   -1075.2066   -1067.6392 
-   29400         2.94  0.076457534    1204.4184     235.8746   -12.878902     7.591807    -1075.231   -1067.6392 
-   29450        2.945  0.076457502    1156.6997    239.23804   -12.906804     7.700062   -1075.3393   -1067.6392 
-   29500         2.95  0.076457485    1116.1408    243.69565   -12.924534    7.8435336   -1075.4828   -1067.6392 
-   29550        2.955  0.076457504    1105.9977    247.90665   -12.938831     7.979068   -1075.6183   -1067.6392 
-   29600         2.96  0.076457547    1114.6315    250.84823   -12.956708    8.0737448    -1075.713   -1067.6392 
-   29650        2.965   0.07645753    1139.9431    251.55972   -12.974842    8.0966448   -1075.7359   -1067.6392 
-   29700         2.97  0.076457492    1194.9224    249.83103   -12.990073    8.0410056   -1075.6802   -1067.6392 
-   29750        2.975  0.076457443     1239.364     246.6967   -13.001472    7.9401246   -1075.5794   -1067.6392 
-   29800         2.98  0.076457457    1252.6783    243.80542   -13.010513    7.8470666   -1075.4863   -1067.6392 
-   29850        2.985  0.076457512    1240.1645    241.74022   -13.018373    7.7805965   -1075.4198   -1067.6392 
-   29900         2.99  0.076457565    1223.7615    239.43409   -13.020593    7.7063721   -1075.3456   -1067.6392 
-   29950        2.995  0.076457595    1204.1487    235.75951   -13.015055    7.5881027   -1075.2273   -1067.6392 
-   30000            3  0.076457625    1186.3894     230.7717   -13.002308    7.4275663   -1075.0668   -1067.6392 
-   30050        3.005  0.076457551    1196.5894    226.06185   -12.988551     7.275976   -1074.9152   -1067.6392 
-   30100         3.01  0.076457433    1233.2652    224.05561    -12.98272    7.2114038   -1074.8506   -1067.6392 
-   30150        3.015  0.076457506    1263.4065     226.5763   -12.989178    7.2925339   -1074.9318   -1067.6392 
-   30200         3.02  0.076457597    1273.2272    233.82971   -13.003426    7.5259905   -1075.1652   -1067.6392 
-   30250        3.025  0.076457526    1276.9473    244.40258   -13.018097    7.8662868   -1075.5055   -1067.6392 
-   30300         3.03  0.076457432    1275.5446    255.93782   -13.034602    8.2375574   -1075.8768   -1067.6392 
-   30350        3.035  0.076457464    1250.8783    265.87839   -13.057824    8.5575024   -1076.1967   -1067.6392 
-   30400         3.04  0.076457427    1235.9551    272.00442   -13.083661    8.7546732   -1076.3939   -1067.6392 
-   30450        3.045  0.076457316    1235.5042    273.37792   -13.111283    8.7988804   -1076.4381   -1067.6392 
-   30500         3.05   0.07645726    1230.6233    270.64686   -13.146707    8.7109792   -1076.3502   -1067.6392 
-   30550        3.055  0.076457233    1224.1115     265.0222   -13.182314    8.5299452   -1076.1692   -1067.6392 
-   30600         3.06  0.076457361    1212.3027    257.68391   -13.202367    8.2937568    -1075.933   -1067.6392 
-   30650        3.065  0.076457487    1190.0178    249.77024   -13.201564    8.0390489   -1075.6783   -1067.6392 
-   30700         3.07  0.076457394    1161.8109    242.31657   -13.191293    7.7991468   -1075.4384   -1067.6392 
-   30750        3.075  0.076457252    1158.6855    236.08427    -13.18911    7.5985553   -1075.2378   -1067.6392 
-   30800         3.08  0.076457183    1168.5206    231.60347   -13.197075    7.4543374   -1075.0936   -1067.6392 
-   30850        3.085  0.076457279    1158.9328    229.71585   -13.209643    7.3935831   -1075.0328   -1067.6392 
-   30900         3.09  0.076457454    1136.1168    231.05928   -13.230895    7.4368221   -1075.0761   -1067.6392 
-   30950        3.095  0.076457365    1140.4629    234.79871   -13.261019    7.5571786   -1075.1964   -1067.6392 
-   31000          3.1  0.076457233    1151.4718    238.95885     -13.2835     7.691076   -1075.3303   -1067.6392 
-   31050        3.105  0.076457249    1136.0165    241.99628   -13.285479    7.7888381   -1075.4281   -1067.6392 
-   31100         3.11  0.076457312    1095.4919     243.6173   -13.274528     7.841012   -1075.4802   -1067.6392 
-   31150        3.115  0.076457361    1043.3403    244.60685   -13.261288    7.8728613   -1075.5121   -1067.6392 
-   31200         3.12  0.076457255    1000.1386    246.53553   -13.250369    7.9349374   -1075.5742   -1067.6392 
-   31250        3.125  0.076457166    991.81643    250.55835    -13.24872    8.0644151   -1075.7036   -1067.6392 
-   31300         3.13  0.076457166    1022.1079     256.4075   -13.267835    8.2526743   -1075.8919   -1067.6392 
-   31350        3.135  0.076457189    1054.9092    262.76827   -13.305663    8.4574006   -1076.0966   -1067.6392 
-   31400         3.14   0.07645724    1060.5815    267.85735   -13.342713    8.6211968   -1076.2604   -1067.6392 
-   31450        3.145  0.076457287    1049.3579    269.97994    -13.36678    8.6895138   -1076.3287   -1067.6392 
-   31500         3.15  0.076457292    1020.7582     268.2573   -13.386937    8.6340694   -1076.2733   -1067.6392 
-   31550        3.155  0.076457309    996.86817    262.55532   -13.414409    8.4505467   -1076.0898   -1067.6392 
-   31600         3.16  0.076457265     988.4472    253.14804    -13.44617    8.1477662    -1075.787   -1067.6392 
-   31650        3.165   0.07645717    975.20678     241.3533   -13.472839    7.7681433   -1075.4074   -1067.6392 
-   31700         3.17  0.076457122    978.08946    230.12225   -13.489241    7.4066632   -1075.0459   -1067.6392 
-   31750        3.175  0.076457159     994.1906    223.24272     -13.4961    7.1852402   -1074.8245   -1067.6392 
-   31800         3.18  0.076457198    1011.9808    223.61603   -13.502125    7.1972556   -1074.8365   -1067.6392 
-   31850        3.185  0.076457197    1043.2929    231.32793   -13.514524    7.4454691   -1075.0847   -1067.6392 
-   31900         3.19  0.076457211    1073.2125    243.48614   -13.529663    7.8367904    -1075.476   -1067.6392 
-   31950        3.195  0.076457283     1089.512    255.96547   -13.531619    8.2384474   -1075.8777   -1067.6392 
-   32000          3.2  0.076457346    1091.1766    265.64481   -13.515072    8.5499844   -1076.1892   -1067.6392 
-   32050        3.205  0.076457238    1107.4466    271.60773   -13.502747    8.7419056   -1076.3811   -1067.6392 
-   32100         3.21  0.076457153    1117.8805    274.08365    -13.50656    8.8215948   -1076.4608   -1067.6392 
-   32150        3.215  0.076457122    1123.2092    273.86962   -13.522054    8.8147064   -1076.4539   -1067.6392 
-   32200         3.22  0.076457105    1152.6197    271.95614   -13.543888    8.7531194   -1076.3924   -1067.6392 
-   32250        3.225  0.076457164    1168.3769    268.86435   -13.563301    8.6536078   -1076.2928   -1067.6392 
-   32300         3.23  0.076457237    1158.6589    265.10575   -13.580865    8.5326342   -1076.1719   -1067.6392 
-   32350        3.235  0.076457159    1152.9881    261.29815   -13.605255    8.4100836   -1076.0493   -1067.6392 
-   32400         3.24   0.07645703    1164.2634    257.27542   -13.625646     8.280609   -1075.9198   -1067.6392 
-   32450        3.245  0.076457057    1173.0337    252.87376   -13.637472    8.1389381   -1075.7782   -1067.6392 
-   32500         3.25  0.076457171    1170.4615    248.34575   -13.651248    7.9932007   -1075.6324   -1067.6392 
-   32550        3.255  0.076457164    1172.6715    244.01198   -13.667945    7.8537149   -1075.4929   -1067.6392 
-   32600         3.26  0.076457072    1178.0602    240.61161   -13.683594    7.7442715   -1075.3835   -1067.6392 
-   32650        3.265  0.076457132    1164.2276    239.08635   -13.693266    7.6951799   -1075.3344   -1067.6392 
-   32700         3.27   0.07645721    1135.6536      239.997   -13.697188    7.7244896   -1075.3637   -1067.6392 
-   32750        3.275   0.07645717    1122.6725    242.77278   -13.697307    7.8138302   -1075.4531   -1067.6392 
-   32800         3.28  0.076457087    1124.7984    246.08264   -13.698507    7.9203608   -1075.5596   -1067.6392 
-   32850        3.285  0.076457071    1132.9874     248.8912    -13.71026    8.0107565     -1075.65   -1067.6392 
-   32900         3.29  0.076457146    1144.7957    250.92712   -13.736297    8.0762841   -1075.7155   -1067.6392 
-   32950        3.295   0.07645721    1152.7642    252.46291   -13.764351    8.1257148   -1075.7649   -1067.6392 
-   33000          3.3  0.076457168    1146.2857    254.10358   -13.779597    8.1785209   -1075.8178   -1067.6392 
-   33050        3.305  0.076457077    1145.5084     256.8303   -13.789612    8.2662826   -1075.9055   -1067.6392 
-   33100         3.31  0.076457096    1154.4041    261.13865   -13.808552      8.40495   -1076.0442   -1067.6392 
-   33150        3.315   0.07645715    1125.5641     266.3904   -13.833889    8.5739819   -1076.2132   -1067.6392 
-   33200         3.32   0.07645715    1093.2946     271.0557   -13.855364     8.724138   -1076.3634   -1067.6392 
-   33250        3.325  0.076457145    1095.5775    273.48025   -13.872191    8.8021741   -1076.4414   -1067.6392 
-   33300         3.33  0.076457162    1100.9708    272.81497   -13.884719    8.7807615     -1076.42   -1067.6392 
-   33350        3.335   0.07645717     1097.446    269.39464   -13.884534    8.6706755   -1076.3099   -1067.6392 
-   33400         3.34  0.076457107    1081.3925    264.90836   -13.877973    8.5262812   -1076.1655   -1067.6392 
-   33450        3.345  0.076457118    1078.1638    261.34438   -13.882973    8.4115716   -1076.0508   -1067.6392 
-   33500         3.35  0.076457263    1098.4302    259.43885   -13.901235    8.3502409   -1075.9895   -1067.6392 
-   33550        3.355    0.0764573     1113.653    258.79858   -13.925503    8.3296331   -1075.9689   -1067.6392 
-   33600         3.36  0.076457139    1102.1918    258.64576   -13.952352    8.3247147   -1075.9639   -1067.6392 
-   33650        3.365  0.076457044    1079.3943    258.32267   -13.984128    8.3143157   -1075.9535   -1067.6392 
-   33700         3.37  0.076457092    1080.4816     257.3355   -14.022263    8.2825429   -1075.9218   -1067.6392 
-   33750        3.375  0.076457159    1091.9482    255.16753   -14.058006    8.2127649    -1075.852   -1067.6392 
-   33800         3.38  0.076457132    1093.3842     251.7622   -14.081909    8.1031619   -1075.7424   -1067.6392 
-   33850        3.385  0.076457194    1089.6902     248.0965   -14.095869    7.9851785   -1075.6244   -1067.6392 
-   33900         3.39   0.07645727    1096.6474    246.01593   -14.105391    7.9182138   -1075.5574   -1067.6392 
-   33950        3.395  0.076457209     1126.664    247.11823   -14.104952    7.9536921   -1075.5929   -1067.6392 
-   34000          3.4  0.076457164    1147.9196    251.93896   -14.093155    8.1088509   -1075.7481   -1067.6392 
-   34050        3.405  0.076457179    1139.0305    259.69551   -14.085668    8.3585014   -1075.9977   -1067.6392 
-   34100         3.41  0.076457311    1111.5824    268.28371   -14.096523    8.6349193   -1076.2742   -1067.6392 
-   34150        3.415  0.076457318    1093.8889    274.76774   -14.115851    8.8436128   -1076.4828   -1067.6392 
-   34200         3.42  0.076457165     1080.138    277.06119   -14.126901    8.9174293   -1076.5567   -1067.6392 
-   34250        3.425  0.076457126    1068.8702    275.51584   -14.137497     8.867691   -1076.5069   -1067.6392 
-   34300         3.43  0.076457173    1079.0654    272.17988   -14.166544    8.7603208   -1076.3996   -1067.6392 
-   34350        3.435  0.076457237    1097.2929    268.53315   -14.204534    8.6429479   -1076.2822   -1067.6392 
-   34400         3.44  0.076457306    1090.4064    265.24166   -14.230854    8.5370086   -1076.1762   -1067.6392 
-   34450        3.445  0.076457334    1094.1532    263.10158    -14.24558    8.4681285   -1076.1074   -1067.6392 
-   34500         3.45  0.076457326    1091.6462    262.74486   -14.260327    8.4566473   -1076.0959   -1067.6392 
-   34550        3.455  0.076457285    1048.9417    263.68384   -14.279645     8.486869   -1076.1261   -1067.6392 
-   34600         3.46  0.076457322    1035.8659    264.38837   -14.298673     8.509545   -1076.1488   -1067.6392 
-   34650        3.465  0.076457348    1072.1468    263.89728   -14.317443    8.4937389    -1076.133   -1067.6392 
-   34700         3.47  0.076457257    1099.9068     262.7456   -14.336515    8.4566712   -1076.0959   -1067.6392 
-   34750        3.475   0.07645724    1086.8308    262.31079   -14.346872    8.4426763   -1076.0819   -1067.6392 
-   34800         3.48  0.076457278    1063.2908     263.8317   -14.348034     8.491628   -1076.1309   -1067.6392 
-   34850        3.485  0.076457253    1055.3547    267.54832   -14.355638    8.6112503   -1076.2505   -1067.6392 
-   34900         3.49  0.076457295    1035.2728    272.01532   -14.373099    8.7550243   -1076.3943   -1067.6392 
-   34950        3.495  0.076457375     1040.634    275.06802   -14.390413    8.8532777   -1076.4925   -1067.6392 
-   35000          3.5  0.076457344    1063.0087     275.5042   -14.407745    8.8673167   -1076.5065   -1067.6392 
-   35050        3.505  0.076457312    1058.6708    273.65876   -14.433515    8.8079196   -1076.4472   -1067.6392 
-   35100         3.51  0.076457257    1060.8523    271.14098   -14.474773    8.7268829   -1076.3661   -1067.6392 
-   35150        3.515  0.076457289    1067.0827    269.23085   -14.526301    8.6654039   -1076.3046   -1067.6392 
-   35200         3.52   0.07645742    1062.2236    268.14335   -14.573177    8.6304019   -1076.2696   -1067.6392 
-   35250        3.525  0.076457337    1070.5812    267.81607    -14.60424    8.6198681   -1076.2591   -1067.6392 
-   35300         3.53  0.076457217    1072.5143    267.83883   -14.617097    8.6206007   -1076.2598   -1067.6392 
-   35350        3.535  0.076457254    1028.3355    267.52283   -14.622569    8.6104298   -1076.2497   -1067.6392 
-   35400         3.54  0.076457305    1002.1085    266.59937   -14.633762    8.5807077   -1076.2199   -1067.6392 
-   35450        3.545  0.076457409     1029.413    265.25698   -14.649797    8.5375018   -1076.1767   -1067.6392 
-   35500         3.55  0.076457478    1063.6674    263.65567   -14.671113    8.4859625   -1076.1252   -1067.6392 
-   35550        3.555  0.076457385    1064.2389    261.55993   -14.712306    8.4185094   -1076.0577   -1067.6392 
-   35600         3.56  0.076457248     1043.973    258.13746   -14.765767    8.3083544   -1075.9476   -1067.6392 
-   35650        3.565  0.076457197    1018.5052    253.81996   -14.810087    8.1693925   -1075.8086   -1067.6392 
-   35700         3.57  0.076457358    1000.6206    251.22894   -14.843694    8.0859983   -1075.7252   -1067.6392 
-   35750        3.575  0.076457447    1017.4159    252.90054   -14.876657       8.1398    -1075.779   -1067.6392 
-   35800         3.58  0.076457294    1047.8317    258.96411   -14.909538    8.3349608   -1075.9742   -1067.6392 
-   35850        3.585  0.076457191    1082.9886    267.72357   -14.939208    8.6168909   -1076.2561   -1067.6392 
-   35900         3.59  0.076457278    1100.5702    277.23543   -14.962644    8.9230375   -1076.5623   -1067.6392 
-   35950        3.595  0.076457309     1086.933    285.96591   -14.977753    9.2040346   -1076.8433   -1067.6392 
-   36000          3.6  0.076457255    1074.2647     292.9362   -14.987968     9.428379   -1077.0676   -1067.6392 
-   36050        3.605   0.07645718    1055.2238    298.01121   -14.998446    9.5917221    -1077.231   -1067.6392 
-   36100         3.61  0.076457233    1047.2166    302.00821   -15.020568    9.7203687   -1077.3596   -1067.6392 
-   36150        3.615  0.076457349    1052.6407    305.28298   -15.059957    9.8257696    -1077.465   -1067.6392 
-   36200         3.62  0.076457311    1060.7211    306.93482    -15.10603    9.8789354   -1077.5182   -1067.6392 
-   36250        3.625  0.076457193    1068.8892    305.84803   -15.141949    9.8439561   -1077.4832   -1067.6392 
-   36300         3.63  0.076457194    1061.6868    301.87989    -15.16629    9.7162384   -1077.3555   -1067.6392 
-   36350        3.635  0.076457258    1057.9527     295.4431   -15.185933    9.5090656   -1077.1483   -1067.6392 
-   36400         3.64  0.076457264    1064.3799    287.24818   -15.203507    9.2453055   -1076.8845   -1067.6392 
-   36450        3.645  0.076457194    1063.7064    278.74515   -15.224498    8.9716288   -1076.6109   -1067.6392 
-   36500         3.65  0.076457136    1061.3588    271.32268     -15.2455     8.732731    -1076.372   -1067.6392 
-   36550        3.655  0.076457182    1067.1517    265.76761   -15.260325    8.5539369   -1076.1932   -1067.6392 
-   36600         3.66   0.07645727    1089.9772    261.85411   -15.267562    8.4279778   -1076.0672   -1067.6392 
-   36650        3.665  0.076457221     1104.789     258.4444   -15.265264    8.3182336   -1075.9575   -1067.6392 
-   36700         3.67   0.07645716    1092.8435    255.00082    -15.25529    8.2073992   -1075.8466   -1067.6392 
-   36750        3.675  0.076457168    1061.6595     252.8329   -15.247428    8.1376232   -1075.7769   -1067.6392 
-   36800         3.68  0.076457215    1035.3281    254.03876   -15.243457    8.1764346   -1075.8157   -1067.6392 
-   36850        3.685  0.076457264    1012.6747    259.66792   -15.232713    8.3576136   -1075.9968   -1067.6392 
-   36900         3.69   0.07645721    1000.1165    269.04132   -15.219475    8.6593036   -1076.2985   -1067.6392 
-   36950        3.695  0.076457158    1004.3738     279.5229   -15.222136    8.9966614   -1076.6359   -1067.6392 
-   37000          3.7  0.076457194    1015.0789    287.52665   -15.242557    9.2542684   -1076.8935   -1067.6392 
-   37050        3.705  0.076457209    1006.6001    291.33936   -15.269368    9.3769835   -1077.0162   -1067.6392 
-   37100         3.71  0.076457215    1009.5254    292.25598   -15.292099    9.4064856   -1077.0457   -1067.6392 
-   37150        3.715  0.076457221    1035.7983     292.7155   -15.306557    9.4212757   -1077.0605   -1067.6392 
-   37200         3.72  0.076457114    1030.9374    293.77202   -15.308274    9.4552805   -1077.0945   -1067.6392 
-   37250        3.725  0.076457028    982.50822     295.2423   -15.305932    9.5026027   -1077.1418   -1067.6392 
-   37300         3.73  0.076457035    948.55083    296.17303   -15.311999    9.5325589   -1077.1718   -1067.6392 
-   37350        3.735  0.076457098    937.47027    295.49824   -15.335364    9.5108401   -1077.1501   -1067.6392 
-   37400         3.74  0.076457181    936.77662    292.98591   -15.385092     9.429979   -1077.0692   -1067.6392 
-   37450        3.745  0.076457164    937.43311    288.88554    -15.44922    9.2980054   -1076.9372   -1067.6392 
-   37500         3.75  0.076457095    942.75677     284.1287   -15.497475    9.1449027   -1076.7841   -1067.6392 
-   37550        3.755  0.076457051    973.14442    280.71281   -15.516447    9.0349597   -1076.6742   -1067.6392 
-   37600         3.76  0.076457064    1023.9535    280.23051   -15.517936    9.0194364   -1076.6587   -1067.6392 
-   37650        3.765  0.076457028    1061.1038    282.66393   -15.519455    9.0977579    -1076.737   -1067.6392 
-   37700         3.77  0.076457072    1070.7829    287.04664   -15.525411    9.2388189   -1076.8781   -1067.6392 
-   37750        3.775  0.076457124    1066.3938    291.68394   -15.520525     9.388074   -1077.0273   -1067.6392 
-   37800         3.78  0.076457071    1048.9796    294.14399   -15.497921    9.4672528   -1077.1065   -1067.6392 
-   37850        3.785  0.076457038    1038.2533    292.47043   -15.480179    9.4133879   -1077.0526   -1067.6392 
-   37900         3.79  0.076457018     1045.648    286.41439   -15.491193    9.2184695   -1076.8577   -1067.6392 
-   37950        3.795  0.076457122    1065.9631    277.89366   -15.523881    8.9442232   -1076.5835   -1067.6392 
-   38000          3.8   0.07645714    1090.5261    270.72264   -15.554861    8.7134183   -1076.3526   -1067.6392 
-   38050        3.805  0.076457032    1113.2307    268.45698   -15.575531    8.6404964   -1076.2797   -1067.6392 
-   38100         3.81  0.076457024    1116.2952    271.45106   -15.582548    8.7368631   -1076.3761   -1067.6392 
-   38150        3.815   0.07645699    1093.8664    277.51108   -15.573712    8.9319094   -1076.5711   -1067.6392 
-   38200         3.82  0.076456911     1051.845    284.62475    -15.56289    9.1608685   -1076.8001   -1067.6392 
-   38250        3.825  0.076456883    1005.6732    291.31425   -15.566443    9.3761751   -1077.0154   -1067.6392 
-   38300         3.83  0.076456909    998.58464    295.80008   -15.577737    9.5205551   -1077.1598   -1067.6392 
-   38350        3.835  0.076456917    1023.8255    296.91935    -15.58617    9.5565797   -1077.1958   -1067.6392 
-   38400         3.84  0.076457007    1038.0022     294.9054   -15.596528    9.4917592    -1077.131   -1067.6392 
-   38450        3.845  0.076457031    1037.6121    290.96422   -15.616202    9.3649092   -1077.0041   -1067.6392 
-   38500         3.85  0.076456984    1040.5904    286.88024   -15.646786    9.2334631   -1076.8727   -1067.6392 
-   38550        3.855  0.076456918    1043.2321    284.56473   -15.689543    9.1589367   -1076.7982   -1067.6392 
-   38600         3.86  0.076456877    1038.0862    284.74376   -15.739663    9.1646989   -1076.8039   -1067.6392 
-   38650        3.865  0.076456988    1038.4376    285.95011   -15.776018    9.2035262   -1076.8428   -1067.6392 
-   38700         3.87  0.076457066    1046.7517    286.45113   -15.793545    9.2196518   -1076.8589   -1067.6392 
-   38750        3.875  0.076457085    1069.8363     286.1605   -15.809275    9.2102978   -1076.8495   -1067.6392 
-   38800         3.88  0.076457103    1099.7649    286.35508   -15.838882    9.2165605   -1076.8558   -1067.6392 
-   38850        3.885  0.076457029    1113.9425    288.09011   -15.885059    9.2724039   -1076.9116   -1067.6392 
-   38900         3.89  0.076457017    1105.7043    290.97132   -15.928294    9.3651376   -1077.0044   -1067.6392 
-   38950        3.895  0.076456995    1093.6515    294.07778   -15.945379    9.4651215   -1077.1044   -1067.6392 
-   39000          3.9   0.07645694    1103.4477     297.5125   -15.943567    9.5756706   -1077.2149   -1067.6392 
-   39050        3.905  0.076457006    1109.1277    301.82187   -15.951259    9.7143712   -1077.3536   -1067.6392 
-   39100         3.91  0.076456969    1114.3237    306.51524   -15.985628     9.865431   -1077.5047   -1067.6392 
-   39150        3.915  0.076456912    1114.4623    309.57518   -16.034747    9.9639174   -1077.6032   -1067.6392 
-   39200         3.92   0.07645697    1087.5299    308.28093   -16.061177    9.9222609   -1077.5615   -1067.6392 
-   39250        3.925  0.076457004    1085.9492    302.29555   -16.058242    9.7296168   -1077.3688   -1067.6392 
-   39300         3.93  0.076456952    1107.8421    294.53188   -16.053056    9.4797371    -1077.119   -1067.6392 
-   39350        3.935  0.076456973    1124.1513    288.15688   -16.067119    9.2745528   -1076.9138   -1067.6392 
-   39400         3.94  0.076457054    1137.2475    283.95115   -16.101525    9.1391882   -1076.7784   -1067.6392 
-   39450        3.945   0.07645698    1135.1662    281.54817   -16.141252    9.0618462   -1076.7011   -1067.6392 
-   39500         3.95  0.076456838    1099.0721    281.13694   -16.174509    9.0486105   -1076.6878   -1067.6392 
-   39550        3.955  0.076456882    1049.5257    282.67803   -16.205325    9.0982117   -1076.7374   -1067.6392 
-   39600         3.96  0.076457011    1027.3757    284.94192   -16.234406    9.1710768   -1076.8103   -1067.6392 
-   39650        3.965  0.076456971     1017.794    286.75472   -16.252188    9.2294233   -1076.8687   -1067.6392 
-   39700         3.97  0.076456888    1007.7805    288.56666    -16.25612    9.2877419    -1076.927   -1067.6392 
-   39750        3.975  0.076456865    1012.8541    292.07722   -16.261884    9.4007319     -1077.04   -1067.6392 
-   39800         3.98  0.076456816    1043.1577    297.78139   -16.277698     9.584325   -1077.2236   -1067.6392 
-   39850        3.985  0.076456836    1077.8248    304.26971   -16.297835    9.7931567   -1077.4324   -1067.6392 
-   39900         3.99   0.07645687    1094.0855    309.71669   -16.325371    9.9684719   -1077.6077   -1067.6392 
-   39950        3.995  0.076456883    1064.1015    312.41437   -16.358615    10.055299   -1077.6945   -1067.6392 
-   40000            4  0.076456877    1022.9431    310.99163   -16.375546    10.009507   -1077.6487   -1067.6392 
-   40050        4.005  0.076456756    1013.7056    306.64402   -16.373477    9.8695757   -1077.5088   -1067.6392 
-   40100         4.01  0.076456759    1007.6913    303.35311   -16.376022    9.7636554   -1077.4029   -1067.6392 
-   40150        4.015  0.076456864     1004.252    303.81576   -16.385329    9.7785462   -1077.4178   -1067.6392 
-   40200         4.02  0.076456912    1013.1412    307.22942   -16.384285    9.8884172   -1077.5276   -1067.6392 
-   40250        4.025  0.076456867    1030.3871    310.68562   -16.369477    9.9996578   -1077.6389   -1067.6392 
-   40300         4.03  0.076456789    1034.7373    311.09098   -16.352628    10.012705   -1077.6519   -1067.6392 
-   40350        4.035  0.076456729    1033.1387    307.52717   -16.345575    9.8980007   -1077.5372   -1067.6392 
-   40400         4.04   0.07645669    1062.9045    301.64635   -16.348471     9.708722    -1077.348   -1067.6392 
-   40450        4.045  0.076456729    1073.8352    295.54356   -16.354824    9.5122988   -1077.1515   -1067.6392 
-   40500         4.05  0.076456875    1045.0985    290.52511    -16.36464    9.3507761     -1076.99   -1067.6392 
-   40550        4.055  0.076456839    1027.9258    287.44019   -16.379541    9.2514857   -1076.8907   -1067.6392 
-   40600         4.06  0.076456646    1031.5216    286.57721   -16.388491      9.22371   -1076.8629   -1067.6392 
-   40650        4.065  0.076456606    1055.0251    287.81611   -16.386366    9.2635847   -1076.9028   -1067.6392 
-   40700         4.07  0.076456834    1081.6077    290.98909   -16.384202    9.3657097   -1077.0049   -1067.6392 
-   40750        4.075  0.076457031    1095.8624    295.35171   -16.381535    9.5061241   -1077.1454   -1067.6392 
-   40800         4.08  0.076456927    1091.1884    299.74612   -16.369379    9.6475614   -1077.2868   -1067.6392 
-   40850        4.085  0.076456677    1072.8108    303.12714   -16.353468    9.7563823   -1077.3956   -1067.6392 
-   40900         4.09  0.076456612    1071.4265    304.47082   -16.345218    9.7996295   -1077.4389   -1067.6392 
-   40950        4.095  0.076456759    1087.5691    303.62065   -16.343756    9.7722663   -1077.4115   -1067.6392 
-   41000          4.1   0.07645689    1093.1572    302.41466   -16.342931    9.7334506   -1077.3727   -1067.6392 
-   41050        4.105  0.076456787    1077.0283    303.03079   -16.350207    9.7532811   -1077.3925   -1067.6392 
-   41100         4.11    0.0764566    1063.8174    304.59541     -16.3659    9.8036396   -1077.4429   -1067.6392 
-   41150        4.115  0.076456666    1067.2044    305.05378   -16.383874    9.8183927   -1077.4576   -1067.6392 
-   41200         4.12  0.076456794    1067.5418    304.12177   -16.408325    9.7883952   -1077.4276   -1067.6392 
-   41250        4.125  0.076456816    1047.1076    301.87307   -16.437615     9.716019   -1077.3553   -1067.6392 
-   41300         4.13  0.076456766    1000.8676    298.01778   -16.464716    9.5919337   -1077.2312   -1067.6392 
-   41350        4.135  0.076456687    958.82868    293.49143   -16.485682    9.4462495   -1077.0855   -1067.6392 
-   41400         4.14  0.076456739    951.84883    290.80384   -16.499012    9.3597472    -1076.999   -1067.6392 
-   41450        4.145  0.076456812    963.65591    292.08601   -16.507392    9.4010149   -1077.0402   -1067.6392 
-   41500         4.15  0.076456843    975.72148    297.16323   -16.520849    9.5644292   -1077.2037   -1067.6392 
-   41550        4.155  0.076456845    984.53332    303.16542    -16.53794    9.7576142   -1077.3968   -1067.6392 
-   41600         4.16  0.076456751    985.80319    307.28815   -16.557303    9.8903077   -1077.5295   -1067.6392 
-   41650        4.165  0.076456683    1002.2286    308.88612   -16.587168    9.9417395    -1077.581   -1067.6392 
-   41700         4.17  0.076456643    1030.6323    308.39988   -16.625508    9.9260895   -1077.5653   -1067.6392 
-   41750        4.175   0.07645661    1034.2586    306.29955   -16.665355    9.8584887   -1077.4977   -1067.6392 
-   41800         4.18  0.076456559    1020.0175    303.06426   -16.703335    9.7543583   -1077.3936   -1067.6392 
-   41850        4.185  0.076456676    991.59829    299.14498   -16.725328    9.6282135   -1077.2674   -1067.6392 
-   41900         4.19  0.076456761    967.85853    296.19757   -16.730689    9.5333487   -1077.1726   -1067.6392 
-   41950        4.195  0.076456701    975.82892    296.71617   -16.740926    9.5500402   -1077.1893   -1067.6392 
-   42000          4.2  0.076456713    1002.2491    300.92024   -16.770609    9.6853516   -1077.3246   -1067.6392 
-   42050        4.205  0.076456664    1009.6687    305.97966   -16.813995    9.8481928   -1077.4874   -1067.6392 
-   42100         4.21  0.076456626    1003.7314    309.08496   -16.851376    9.9481394   -1077.5874   -1067.6392 
-   42150        4.215  0.076456675    1009.5258     310.0374   -16.864204    9.9787942    -1077.618   -1067.6392 
-   42200         4.22  0.076456733    1016.8827     310.8272    -16.85494    10.004215   -1077.6434   -1067.6392 
-   42250        4.225  0.076456828      1023.91    312.80966   -16.842511    10.068022   -1077.7073   -1067.6392 
-   42300         4.23  0.076456807    1019.5709    315.15173   -16.836523    10.143403   -1077.7826   -1067.6392 
-   42350        4.235  0.076456685    1017.6755    316.23931   -16.830978    10.178408   -1077.8176   -1067.6392 
-   42400         4.24  0.076456572    1035.9763    314.95382   -16.817532    10.137033   -1077.7763   -1067.6392 
-   42450        4.245  0.076456544     1057.572    310.93678   -16.799682    10.007741    -1077.647   -1067.6392 
-   42500         4.25  0.076456618    1077.1806    305.03796   -16.792574    9.8178834   -1077.4571   -1067.6392 
-   42550        4.255  0.076456744    1090.5444     299.3483   -16.809848    9.6347572    -1077.274   -1067.6392 
-   42600         4.26  0.076456726     1096.922    295.41747   -16.837401    9.5082406   -1077.1475   -1067.6392 
-   42650        4.265  0.076456617    1103.2531    293.46673   -16.859813    9.4454545   -1077.0847   -1067.6392 
-   42700         4.27  0.076456587    1104.4238    293.26317   -16.892288    9.4389029   -1077.0781   -1067.6392 
-   42750        4.275  0.076456665    1083.3823    294.65311   -16.933936    9.4836391   -1077.1229   -1067.6392 
-   42800         4.28  0.076456664    1042.3438    298.70068   -16.959665    9.6139133   -1077.2531   -1067.6392 
-   42850        4.285  0.076456687    1013.4416    306.95616   -16.966168    9.8796223   -1077.5189   -1067.6392 
-   42900         4.29  0.076456725    1011.1467    318.14544    -16.97008    10.239758    -1077.879   -1067.6392 
-   42950        4.295  0.076456665    1017.4449    328.03985   -16.982627    10.558217   -1078.1975   -1067.6392 
-   43000          4.3  0.076456617    1019.3575    333.03871   -17.008768    10.719109   -1078.3583   -1067.6392 
-   43050        4.305  0.076456693     999.2679    332.30906   -17.055549    10.695625   -1078.3349   -1067.6392 
-   43100         4.31  0.076456762     967.7236    326.28709   -17.109853    10.501803    -1078.141   -1067.6392 
-   43150        4.315  0.076456687    976.16726    316.29296   -17.144504    10.180134   -1077.8194   -1067.6392 
-   43200         4.32  0.076456692    1009.9146    306.30886   -17.155114    9.8587883    -1077.498   -1067.6392 
-   43250        4.325  0.076456822    1011.5832    301.46146   -17.160687    9.7027711    -1077.342   -1067.6392 
-   43300         4.33  0.076456891    993.25245    303.09136   -17.173125    9.7552307   -1077.3945   -1067.6392 
-   43350        4.335  0.076456691     978.1423    307.90834   -17.186565     9.910269   -1077.5495   -1067.6392 
-   43400         4.34   0.07645663     966.7299    311.62095   -17.191657    10.029762    -1077.669   -1067.6392 
-   43450        4.345  0.076456883    971.37208    311.68351   -17.189726    10.031776    -1077.671   -1067.6392 
-   43500         4.35  0.076456994    978.85437    307.94316   -17.193481    9.9113896   -1077.5506   -1067.6392 
-   43550        4.355  0.076456767    996.27549    302.13712   -17.211228    9.7245177   -1077.3637   -1067.6392 
-   43600         4.36  0.076456685    1016.7792     297.0799   -17.235609    9.5617472    -1077.201   -1067.6392 
-   43650        4.365  0.076456862    1020.5319    294.98379   -17.245695    9.4942822   -1077.1335   -1067.6392 
-   43700         4.37  0.076456832    1016.3483    296.10415   -17.238216     9.530342   -1077.1696   -1067.6392 
-   43750        4.375  0.076456643    1012.7306    299.25575   -17.241809    9.6317786    -1077.271   -1067.6392 
-   43800         4.38  0.076456789    1005.3285    303.54214   -17.262691    9.7697394    -1077.409   -1067.6392 
-   43850        4.385  0.076456982    1003.3326    310.06269   -17.281251    9.9796085   -1077.6188   -1067.6392 
-   43900         4.39  0.076456965    987.54044    320.52249   -17.299417    10.316265   -1077.9555   -1067.6392 
-   43950        4.395  0.076456761     963.2584    333.20523   -17.330466    10.724469   -1078.3637   -1067.6392 
-   44000          4.4  0.076456706    963.73639    342.88698   -17.367857    11.036084   -1078.6753   -1067.6392 
-   44050        4.405  0.076456821    986.80537    345.16932   -17.395458    11.109542   -1078.7488   -1067.6392 
-   44100         4.41  0.076456831    1009.8445    339.67355    -17.41311    10.932657   -1078.5719   -1067.6392 
-   44150        4.415  0.076456785    1014.6601    330.05625   -17.436389    10.623116   -1078.2623   -1067.6392 
-   44200         4.42  0.076456797    984.52199     321.8216    -17.48274    10.358078   -1077.9973   -1067.6392 
-   44250        4.425  0.076456753    957.80787    317.33913    -17.54731    10.213806    -1077.853   -1067.6392 
-   44300         4.43  0.076456643    940.00066    314.53772   -17.596853    10.123641   -1077.7629   -1067.6392 
-   44350        4.435  0.076456628     918.4875    312.37225   -17.612235    10.053943   -1077.6932   -1067.6392 
-   44400         4.44   0.07645672    913.57846     310.8786   -17.595301    10.005869   -1077.6451   -1067.6392 
-   44450        4.445  0.076456761     919.4865    309.82858   -17.561225    9.9720734   -1077.6113   -1067.6392 
-   44500         4.45   0.07645674     926.5393    309.78037   -17.534259    9.9705218   -1077.6097   -1067.6392 
-   44550        4.455  0.076456708    929.10063    311.77335   -17.538056    10.034667   -1077.6739   -1067.6392 
-   44600         4.46  0.076456694    933.10594    315.21765   -17.566473    10.145525   -1077.7848   -1067.6392 
-   44650        4.465  0.076456702    926.71966    318.06782   -17.591174     10.23726   -1077.8765   -1067.6392 
-   44700         4.47  0.076456707    911.59951    319.12218   -17.602472    10.271195   -1077.9104   -1067.6392 
-   44750        4.475  0.076456688    910.70606     318.9204   -17.609049    10.264701   -1077.9039   -1067.6392 
-   44800         4.48    0.0764567    905.05917    318.54255   -17.616129    10.252539   -1077.8918   -1067.6392 
-   44850        4.485  0.076456621    894.49408    318.42782   -17.623448    10.248847   -1077.8881   -1067.6392 
-   44900         4.49  0.076456517     906.7452    318.55777   -17.630547    10.253029   -1077.8923   -1067.6392 
-   44950        4.495  0.076456564     912.1438    318.94548   -17.639597    10.265508   -1077.9047   -1067.6392 
-   45000          4.5  0.076456621    904.16689     319.6676   -17.650569     10.28875    -1077.928   -1067.6392 
-   45050        4.505  0.076456591    906.29138    321.41748   -17.664978    10.345071   -1077.9843   -1067.6392 
-   45100         4.51  0.076456544    905.96789    325.06187   -17.678666    10.462369   -1078.1016   -1067.6392 
-   45150        4.515  0.076456576    898.50939    330.26103   -17.687185    10.629708   -1078.2689   -1067.6392 
-   45200         4.52  0.076456663    905.35412    334.94433   -17.701241    10.780443   -1078.4197   -1067.6392 
-   45250        4.525   0.07645673    930.80225    336.07069    -17.72859    10.816696   -1078.4559   -1067.6392 
-   45300         4.53  0.076456595     959.3922     331.6008   -17.765016    10.672829   -1078.3121   -1067.6392 
-   45350        4.535  0.076456568    984.36318    321.62814   -17.802524    10.351851   -1077.9911   -1067.6392 
-   45400         4.54   0.07645668    990.20053     308.8639   -17.836056    9.9410245   -1077.5803   -1067.6392 
-   45450        4.545  0.076456648    947.25396    298.78614   -17.865782    9.6166638   -1077.2559   -1067.6392 
-   45500         4.55  0.076456577    910.56022    297.55292   -17.905424    9.5769716   -1077.2162   -1067.6392 
-   45550        4.555  0.076456563    888.63811    306.74089   -17.960609    9.8726936   -1077.5119   -1067.6392 
-   45600         4.56  0.076456599    859.98987    321.07118   -18.005145    10.333925   -1077.9732   -1067.6392 
-   45650        4.565  0.076456612    856.19145    333.40125   -18.019594    10.730778     -1078.37   -1067.6392 
-   45700         4.57  0.076456557    878.62104    340.06144   -18.020894    10.945141   -1078.5844   -1067.6392 
-   45750        4.575  0.076456566    897.45139    340.97037   -18.029395    10.974396   -1078.6136   -1067.6392 
-   45800         4.58  0.076456592    900.06632    337.73275   -18.042178    10.870191   -1078.5094   -1067.6392 
-   45850        4.585  0.076456653    905.65224    333.13083   -18.060834    10.722074   -1078.3613   -1067.6392 
-   45900         4.59  0.076456731    911.50958    329.86483    -18.10231    10.616955   -1078.2562   -1067.6392 
-   45950        4.595  0.076456674    934.98117    327.78934   -18.158233    10.550154   -1078.1894   -1067.6392 
-   46000          4.6  0.076456573    960.91441    324.26975   -18.195778    10.436874   -1078.0761   -1067.6392 
-   46050        4.605  0.076456596    962.59058     317.8452   -18.203481    10.230095   -1077.8693   -1067.6392 
-   46100         4.61  0.076456671    960.19967    310.62901   -18.213042    9.9978359   -1077.6371   -1067.6392 
-   46150        4.615  0.076456686    958.71855    305.95972   -18.235837    9.8475511   -1077.4868   -1067.6392 
-   46200         4.62  0.076456612    966.32277     305.9278    -18.25351    9.8465235   -1077.4858   -1067.6392 
-   46250        4.625  0.076456484    976.33095    310.79103   -18.261143     10.00305   -1077.6423   -1067.6392 
-   46300         4.63  0.076456455     971.1525    319.21516   -18.262509    10.274188   -1077.9134   -1067.6392 
-   46350        4.635  0.076456555    942.98388      329.128   -18.258965     10.59324   -1078.2325   -1067.6392 
-   46400         4.64   0.07645659    931.95574    338.94782   -18.258301    10.909299   -1078.5485   -1067.6392 
-   46450        4.645  0.076456634    952.04764    347.69672   -18.270432    11.190889   -1078.8301   -1067.6392 
-   46500         4.65  0.076456695    954.27972    354.28335   -18.291901    11.402884   -1079.0421   -1067.6392 
-   46550        4.655  0.076456718    932.47699    357.80024   -18.314064    11.516078   -1079.1553   -1067.6392 
-   46600         4.66  0.076456571    917.15783      358.255    -18.33944    11.530715   -1079.1699   -1067.6392 
-   46650        4.665  0.076456487    914.53778    356.10608   -18.373204     11.46155   -1079.1008   -1067.6392 
-   46700         4.67   0.07645664    926.29271    351.32545   -18.410415    11.307682   -1078.9469   -1067.6392 
-   46750        4.675  0.076456722    955.90982    343.62423   -18.443075    11.059813    -1078.699   -1067.6392 
-   46800         4.68  0.076456662    968.52074    333.76849   -18.472665    10.742598   -1078.3818   -1067.6392 
-   46850        4.685  0.076456611    960.55547    323.74847   -18.502955    10.420096   -1078.0593   -1067.6392 
-   46900         4.69   0.07645658    969.48482    315.29249   -18.530555    10.147933   -1077.7872   -1067.6392 
-   46950        4.695  0.076456538    970.41435    309.50703   -18.552649    9.9617239    -1077.601   -1067.6392 
-   47000          4.7  0.076456607     973.5826    307.27705   -18.562429    9.8899503   -1077.5292   -1067.6392 
-   47050        4.705  0.076456741    971.31274    309.44374   -18.561975    9.9596868   -1077.5989   -1067.6392 
-   47100         4.71  0.076456567    974.56171    315.87966   -18.571858    10.166832   -1077.8061   -1067.6392 
-   47150        4.715  0.076456487      989.886     324.3948    -18.59552    10.440899   -1078.0801   -1067.6392 
-   47200         4.72  0.076456752    991.34022    333.02825   -18.624859    10.718773    -1078.358   -1067.6392 
-   47250        4.725  0.076456811    982.33055    341.27988   -18.652892    10.984358   -1078.6236   -1067.6392 
-   47300         4.73  0.076456654    969.07699    348.54206   -18.671538    11.218097   -1078.8573   -1067.6392 
-   47350        4.735  0.076456603    950.49208    353.80509   -18.681778    11.387491   -1079.0267   -1067.6392 
-   47400         4.74  0.076456655    932.53448    356.59027   -18.691148    11.477134   -1079.1164   -1067.6392 
-   47450        4.745   0.07645674    914.98082    356.88075   -18.707177    11.486484   -1079.1257   -1067.6392 
-   47500         4.75  0.076456846    910.29391    354.25323   -18.733572    11.401915   -1079.0411   -1067.6392 
-   47550        4.755  0.076456842    911.79249    348.56319   -18.768858    11.218777    -1078.858   -1067.6392 
-   47600         4.76  0.076456764    896.25715    341.13087   -18.817172    10.979562   -1078.6188   -1067.6392 
-   47650        4.765  0.076456752    893.56376    333.65355   -18.869281    10.738898   -1078.3781   -1067.6392 
-   47700         4.77  0.076456851    923.22366    328.05385   -18.908457    10.558668   -1078.1979   -1067.6392 
-   47750        4.775  0.076456872    942.84866    326.28411   -18.929889    10.501707   -1078.1409   -1067.6392 
-   47800         4.78  0.076456844    930.32583    328.44034   -18.932985    10.571107   -1078.2103   -1067.6392 
-   47850        4.785  0.076456902    912.36756    332.89004   -18.922464    10.714324   -1078.3536   -1067.6392 
-   47900         4.79  0.076456964    916.62133    338.11673   -18.919206    10.882549   -1078.5218   -1067.6392 
-   47950        4.795  0.076457014    930.75246    342.30195   -18.922007    11.017254   -1078.6565   -1067.6392 
-   48000          4.8  0.076457014    936.01421    343.78811   -18.908628    11.065087   -1078.7043   -1067.6392 
-   48050        4.805  0.076456953    944.54584    342.44511   -18.878537    11.021862   -1078.6611   -1067.6392 
-   48100         4.81  0.076456972    941.98405    339.08691   -18.851545    10.913775    -1078.553   -1067.6392 
-   48150        4.815  0.076456898    920.11331    334.61456   -18.839033    10.769829   -1078.4091   -1067.6392 
-   48200         4.82  0.076456871    907.83719    330.10701   -18.832157     10.62475    -1078.264   -1067.6392 
-   48250        4.825  0.076456918    912.20647    327.58291   -18.826744     10.54351   -1078.1827   -1067.6392 
-   48300         4.83   0.07645699    932.39917    329.24117   -18.830768    10.596882   -1078.2361   -1067.6392 
-   48350        4.835   0.07645701     945.1163     335.0398   -18.840255    10.783516   -1078.4227   -1067.6392 
-   48400         4.84  0.076456836    950.22061    342.35702   -18.841461    11.019026   -1078.6583   -1067.6392 
-   48450        4.845    0.0764567    952.16965    348.50659   -18.834984    11.216955   -1078.8562   -1067.6392 
-   48500         4.85  0.076456712    955.36854    352.21576   -18.825983    11.336338   -1078.9756   -1067.6392 
-   48550        4.855  0.076456801    959.48836    353.76389   -18.820533    11.386165   -1079.0254   -1067.6392 
-   48600         4.86  0.076456823    964.22846    354.04554   -18.822337    11.395231   -1079.0345   -1067.6392 
-   48650        4.865  0.076456815    974.22885    352.93972   -18.818132    11.359639   -1078.9989   -1067.6392 
-   48700         4.87  0.076456877    987.44079    349.70581   -18.807017    11.255553   -1078.8948   -1067.6392 
-   48750        4.875  0.076456856    980.80712    344.37973   -18.808379    11.084129   -1078.7234   -1067.6392 
-   48800         4.88  0.076456847    965.79638    337.63651    -18.81979    10.867093   -1078.5063   -1067.6392 
-   48850        4.885  0.076457001    966.05115     330.7499   -18.830692    10.645442   -1078.2847   -1067.6392 
-   48900         4.89  0.076457069    965.02834    325.77373   -18.849924     10.48528   -1078.1245   -1067.6392 
-   48950        4.895  0.076456805    951.50135    324.61657   -18.890071    10.448036   -1078.0873   -1067.6392 
-   49000          4.9  0.076456678    947.91103    327.27966   -18.934537     10.53375    -1078.173   -1067.6392 
-   49050        4.905  0.076456661    958.11234    332.39046   -18.962498    10.698245   -1078.3375   -1067.6392 
-   49100         4.91  0.076456829    970.05161    338.47836   -18.976168    10.894189   -1078.5334   -1067.6392 
-   49150        4.915   0.07645699    968.15446    343.93729    -18.98603    11.069889   -1078.7091   -1067.6392 
-   49200         4.92  0.076456985    960.59968    346.43043   -18.994109    11.150132   -1078.7894   -1067.6392 
-   49250        4.925  0.076456928    945.53084     343.0733   -18.986613    11.042081   -1078.6813   -1067.6392 
-   49300         4.93  0.076456888    920.51419    333.13647   -18.959986    10.722256   -1078.3615   -1067.6392 
-   49350        4.935  0.076456851    907.35436    320.38291   -18.938752    10.311773    -1077.951   -1067.6392 
-   49400         4.94   0.07645685    893.81547    310.99739   -18.938412    10.009692   -1077.6489   -1067.6392 
-   49450        4.945  0.076456896    870.23823    309.67527    -18.95594    9.9671388   -1077.6064   -1067.6392 
-   49500         4.95  0.076456955    872.77052    317.13999   -18.978605    10.207397   -1077.8466   -1067.6392 
-   49550        4.955  0.076456967    894.83445    330.73629    -18.98876    10.645004   -1078.2842   -1067.6392 
-   49600         4.96  0.076456979     912.1661    346.73247   -18.984428    11.159854   -1078.7991   -1067.6392 
-   49650        4.965  0.076456993    915.70238    361.26297   -18.978545    11.627529   -1079.2668   -1067.6392 
-   49700         4.97  0.076456983    924.58803    370.71298   -18.984487    11.931685   -1079.5709   -1067.6392 
-   49750        4.975  0.076456922    944.17323    372.65166   -18.998747    11.994083   -1079.6333   -1067.6392 
-   49800         4.98  0.076456923    948.92864    367.69228     -19.0113    11.834461   -1079.4737   -1067.6392 
-   49850        4.985  0.076456921    953.93531    359.51215   -19.018592    11.571177   -1079.2104   -1067.6392 
-   49900         4.99  0.076456974    963.60708    351.14054   -19.013112    11.301731    -1078.941   -1067.6392 
-   49950        4.995  0.076456997      970.081    343.67798   -19.003119    11.061543   -1078.7008   -1067.6392 
-   50000            5  0.076457012    1001.2522    337.57276   -19.005327    10.865041   -1078.5043   -1067.6392 
-Loop time of 149.65 on 1 procs for 50000 steps with 250 atoms
-
-Performance: 2.887 ns/day, 8.314 hours/ns, 334.113 timesteps/s
-98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 56.939     | 56.939     | 56.939     |   0.0 | 38.05
-Neigh   | 0.65017    | 0.65017    | 0.65017    |   0.0 |  0.43
-Comm    | 1.4958     | 1.4958     | 1.4958     |   0.0 |  1.00
-Output  | 37.503     | 37.503     | 37.503     |   0.0 | 25.06
-Modify  | 52.788     | 52.788     | 52.788     |   0.0 | 35.27
-Other   |            | 0.2742     |            |       |  0.18
-
-Nlocal:    250 ave 250 max 250 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1335 ave 1335 max 1335 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    7746 ave 7746 max 7746 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  15492 ave 15492 max 15492 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 15492
-Ave neighs/atom = 61.968
-Neighbor list builds = 608
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:02:29
diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4
deleted file mode 100644
index 6fc3e307f0..0000000000
--- a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4
+++ /dev/null
@@ -1,1117 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-# bcc iron in a 3d periodic box
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	bcc 2.8665
-Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
-  1 by 2 by 2 MPI processor grid
-create_atoms 	1 box
-Created 250 atoms
-  create_atoms CPU = 0.00056982 secs
-
-# setting mass, mag. moments, and interactions for bcc iron
-
-mass		1 55.845
-
-set 		group all spin/random 31 2.2
-  250 settings made for spin/random
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
-pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
-pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
-thermo          50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		50000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.77337
-  ghost atom cutoff = 5.77337
-  binsize = 2.88668, bins = 5 5 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
-Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng 
-       0            0  0.076456975    9109.0924    100.00358  -0.85791269    3.2186929   -1070.8579   -1067.6392 
-      50        0.005  0.076456995    9402.4007    96.298333  -0.85659448    3.0994366   -1070.7387   -1067.6392 
-     100         0.01  0.076457028    9589.1846    86.330828  -0.87003341    2.7786247   -1070.4179   -1067.6392 
-     150        0.015  0.076457074    9673.9268    71.603402  -0.89006992    2.3046111   -1069.9438   -1067.6392 
-     200         0.02  0.076457106    9509.1148    54.648817  -0.91124541    1.7589146   -1069.3981   -1067.6392 
-     250        0.025  0.076457128      9004.27    38.599515  -0.93187522    1.2423553   -1068.8816   -1067.6392 
-     300         0.03  0.076457157    8353.4371    26.383018  -0.95082226    0.8491579   -1068.4884   -1067.6392 
-     350        0.035  0.076457207    7911.1316     20.01039  -0.96826468   0.64404992   -1068.2833   -1067.6392 
-     400         0.04  0.076457243    7775.9492    20.097682  -0.98706373   0.64685949   -1068.2861   -1067.6392 
-     450        0.045  0.076457231    7737.1225    25.687511   -1.0095684   0.82677249    -1068.466   -1067.6392 
-     500         0.05  0.076457204    7676.9809    34.604697   -1.0349855     1.113779    -1068.753   -1067.6392 
-     550        0.055  0.076457196    7550.2809    44.251809   -1.0609123    1.4242788   -1069.0635   -1067.6392 
-     600         0.06  0.076457188    7209.7657    52.475202   -1.0880854    1.6889551   -1069.3282   -1067.6392 
-     650        0.065   0.07645718    6691.1787    57.926479   -1.1179657    1.8644087   -1069.5036   -1067.6392 
-     700         0.07  0.076457185    6276.4003    60.030548   -1.1469999    1.9321298   -1069.5714   -1067.6392 
-     750        0.075   0.07645719    6149.9253    59.122504   -1.1721939    1.9029037   -1069.5421   -1067.6392 
-     800         0.08  0.076457195    6207.0587    56.349146   -1.1949365     1.813641   -1069.4529   -1067.6392 
-     850        0.085  0.076457199    6328.4635    53.154464   -1.2164642    1.7108177     -1069.35   -1067.6392 
-     900         0.09  0.076457199    6456.2716    50.837416   -1.2366018    1.6362417   -1069.2755   -1067.6392 
-     950        0.095  0.076457222    6495.1064    50.234549   -1.2539657    1.6168379   -1069.2561   -1067.6392 
-    1000          0.1  0.076457266     6416.775    51.592727   -1.2671834    1.6605519   -1069.2998   -1067.6392 
-    1050        0.105  0.076457256    6305.9015    54.719414   -1.2794824    1.7611868   -1069.4004   -1067.6392 
-    1100         0.11  0.076457222     6165.987     59.01343   -1.2960617    1.8993931   -1069.5386   -1067.6392 
-    1150        0.115  0.076457194    5941.7807    63.475298    -1.317859    2.0430017   -1069.6822   -1067.6392 
-    1200         0.12  0.076457182    5692.0982    67.036713   -1.3432854    2.1576286   -1069.7969   -1067.6392 
-    1250        0.125  0.076457217    5543.1736    68.917405   -1.3719994    2.2181602   -1069.8574   -1067.6392 
-    1300         0.13  0.076457263    5507.9968    68.753418   -1.4042339    2.2128821   -1069.8521   -1067.6392 
-    1350        0.135  0.076457286    5500.7848    66.608286   -1.4385667    2.1438394   -1069.7831   -1067.6392 
-    1400         0.14  0.076457254     5523.456    62.967429   -1.4712143    2.0266556   -1069.6659   -1067.6392 
-    1450        0.145  0.076457188    5501.5777     58.75732   -1.4990458      1.89115   -1069.5304   -1067.6392 
-    1500         0.15  0.076457175    5324.4931    55.246308   -1.5236774    1.7781453   -1069.4174   -1067.6392 
-    1550        0.155  0.076457234    5025.5908    53.607297   -1.5492947    1.7253925   -1069.3646   -1067.6392 
-    1600         0.16  0.076457297    4742.9546    54.443418   -1.5785798    1.7523036   -1069.3915   -1067.6392 
-    1650        0.165  0.076457321     4558.083    57.572305   -1.6113848    1.8530093   -1069.4922   -1067.6392 
-    1700         0.17  0.076457304    4479.4352    62.073307   -1.6443595    1.9978776   -1069.6371   -1067.6392 
-    1750        0.175  0.076457272    4520.5577    66.677964   -1.6742729     2.146082   -1069.7853   -1067.6392 
-    1800         0.18  0.076457253    4659.9114    70.277293   -1.7021557    2.2619292   -1069.9012   -1067.6392 
-    1850        0.185  0.076457257    4734.1597    72.135028   -1.7307798    2.3217219    -1069.961   -1067.6392 
-    1900         0.19  0.076457279    4632.2637    71.873382   -1.7598165    2.3133006   -1069.9525   -1067.6392 
-    1950        0.195  0.076457276    4496.6621     69.52131   -1.7866398    2.2375973   -1069.8768   -1067.6392 
-    2000          0.2  0.076457276    4507.4594     65.61098   -1.8106776    2.1117403    -1069.751   -1067.6392 
-    2050        0.205  0.076457288    4652.9279    61.016261   -1.8317479    1.9638557   -1069.6031   -1067.6392 
-    2100         0.21  0.076457307    4738.4188    56.745795   -1.8489776    1.8264074   -1069.4656   -1067.6392 
-    2150        0.215  0.076457279     4643.423    53.837376   -1.8647516    1.7327977    -1069.372   -1067.6392 
-    2200         0.22  0.076457215    4517.9871    53.044053   -1.8828305     1.707264   -1069.3465   -1067.6392 
-    2250        0.225   0.07645717    4436.4399    54.521839   -1.9038753    1.7548277   -1069.3941   -1067.6392 
-    2300         0.23  0.076457132    4318.8261    57.895634   -1.9276454    1.8634159   -1069.5026   -1067.6392 
-    2350        0.235  0.076457114    4148.8616    62.484473   -1.9559372    2.0111113   -1069.6503   -1067.6392 
-    2400         0.24  0.076457144    4014.8498    67.404243   -1.9902034    2.1694579   -1069.8087   -1067.6392 
-    2450        0.245  0.076457189     4004.017    71.654167   -2.0278558     2.306245   -1069.9455   -1067.6392 
-    2500         0.25  0.076457202    4109.5497    74.379393   -2.0629968    2.3939585   -1070.0332   -1067.6392 
-    2550        0.255  0.076457205    4251.6933    75.255112   -2.0918484    2.4221442   -1070.0614   -1067.6392 
-    2600         0.26  0.076457208    4320.6876    74.700611   -2.1169691    2.4042972   -1070.0435   -1067.6392 
-    2650        0.265  0.076457197    4297.5527    73.627823       -2.143    2.3697686    -1070.009   -1067.6392 
-    2700         0.27  0.076457213    4198.4852    72.957211   -2.1702374    2.3481845   -1069.9874   -1067.6392 
-    2750        0.275  0.076457256    4019.2384    73.353574   -2.1967187    2.3609417   -1070.0002   -1067.6392 
-    2800         0.28  0.076457288    3867.2492    75.083781   -2.2227117    2.4166298   -1070.0559   -1067.6392 
-    2850        0.285  0.076457302    3879.8471     77.82546   -2.2488766    2.5048728   -1070.1441   -1067.6392 
-    2900         0.29  0.076457321    4003.8986    80.741745   -2.2742584    2.5987357    -1070.238   -1067.6392 
-    2950        0.295  0.076457347    4026.6754    82.934399   -2.3001834     2.669308   -1070.3085   -1067.6392 
-    3000          0.3  0.076457334    3857.2183    83.701738   -2.3291113    2.6940054   -1070.3332   -1067.6392 
-    3050        0.305  0.076457295    3640.7581    82.615991   -2.3614721    2.6590598   -1070.2983   -1067.6392 
-    3100         0.31   0.07645725     3489.102    79.573679   -2.3943974    2.5611406   -1070.2004   -1067.6392 
-    3150        0.315  0.076457232    3396.4301    74.896125   -2.4236621    2.4105899   -1070.0498   -1067.6392 
-    3200         0.32  0.076457259      3378.11    69.450128   -2.4483292    2.2353063   -1069.8745   -1067.6392 
-    3250        0.325  0.076457289    3463.7734    64.542714   -2.4729224    2.0773573   -1069.7166   -1067.6392 
-    3300         0.33  0.076457318    3637.4971    61.346221    -2.500303    1.9744757   -1069.6137   -1067.6392 
-    3350        0.335  0.076457361    3833.5389    60.346704   -2.5252732    1.9423055   -1069.5815   -1067.6392 
-    3400         0.34  0.076457387    3965.2081    61.464125   -2.5426842    1.9782706   -1069.6175   -1067.6392 
-    3450        0.345  0.076457375    3976.7956     64.41797   -2.5565409    2.0733424   -1069.7126   -1067.6392 
-    3500         0.35  0.076457371    3862.8334    68.714547   -2.5743062     2.211631   -1069.8509   -1067.6392 
-    3550        0.355  0.076457375     3697.284    73.534942   -2.5974674    2.3667792    -1070.006   -1067.6392 
-    3600         0.36  0.076457362    3575.9012    77.902682   -2.6209385    2.5073583   -1070.1466   -1067.6392 
-    3650        0.365  0.076457345    3550.0667    81.043684   -2.6394846    2.6084539   -1070.2477   -1067.6392 
-    3700         0.37  0.076457309    3535.0981    82.730976     -2.65464    2.6627607    -1070.302   -1067.6392 
-    3750        0.375  0.076457309    3444.1795    83.322515   -2.6736085    2.6817998    -1070.321   -1067.6392 
-    3800         0.38  0.076457348    3323.7191    83.436143   -2.7008525     2.685457   -1070.3247   -1067.6392 
-    3850        0.385  0.076457368    3252.5404     83.62535   -2.7353937    2.6915468   -1070.3308   -1067.6392 
-    3900         0.39  0.076457344    3219.5349    84.088597   -2.7722909    2.7064568   -1070.3457   -1067.6392 
-    3950        0.395  0.076457316    3210.4164    84.636475   -2.8060651    2.7240906   -1070.3633   -1067.6392 
-    4000          0.4  0.076457319    3223.9708    85.042888   -2.8352998    2.7371713   -1070.3764   -1067.6392 
-    4050        0.405  0.076457335    3232.7108    85.266853   -2.8607963    2.7443798   -1070.3836   -1067.6392 
-    4100         0.41  0.076457314    3206.1428    85.444074   -2.8837721    2.7500838   -1070.3893   -1067.6392 
-    4150        0.415  0.076457325    3146.4589    85.771643   -2.9074131    2.7606269   -1070.3999   -1067.6392 
-    4200         0.42  0.076457395    3092.6283     86.24875   -2.9341331     2.775983   -1070.4152   -1067.6392 
-    4250        0.425   0.07645742    3103.0319    86.563557   -2.9622203    2.7861153   -1070.4253   -1067.6392 
-    4300         0.43  0.076457425    3116.9053    86.320099   -2.9880208    2.7782794   -1070.4175   -1067.6392 
-    4350        0.435  0.076457427    3061.2259    85.306966   -3.0085539    2.7456709   -1070.3849   -1067.6392 
-    4400         0.44  0.076457432    3033.5229    83.703441   -3.0243431    2.6940602   -1070.3333   -1067.6392 
-    4450        0.445  0.076457411    3042.5167    82.058057   -3.0397518    2.6411023   -1070.2803   -1067.6392 
-    4500         0.45  0.076457387    2994.5161    81.002427   -3.0597817     2.607126   -1070.2464   -1067.6392 
-    4550        0.455  0.076457413     2868.381    80.936403    -3.086593     2.605001   -1070.2442   -1067.6392 
-    4600         0.46  0.076457454    2716.5128    81.904984   -3.1192161    2.6361755   -1070.2754   -1067.6392 
-    4650        0.465  0.076457402     2628.691    83.537981   -3.1529675    2.6887347    -1070.328   -1067.6392 
-    4700         0.47  0.076457327    2609.7253    85.196185   -3.1819342    2.7421053   -1070.3813   -1067.6392 
-    4750        0.475  0.076457328    2604.4797    86.479192   -3.2088497    2.7833999   -1070.4226   -1067.6392 
-    4800         0.48  0.076457385    2610.7583    87.294321    -3.242028    2.8096355   -1070.4489   -1067.6392 
-    4850        0.485  0.076457398    2649.7853    87.477655   -3.2810534    2.8155362   -1070.4548   -1067.6392 
-    4900         0.49  0.076457371    2678.8351    86.820207   -3.3154833    2.7943757   -1070.4336   -1067.6392 
-    4950        0.495  0.076457344     2687.924    85.543066   -3.3381845      2.75327   -1070.3925   -1067.6392 
-    5000          0.5  0.076457351    2720.6587    84.363474   -3.3508261    2.7153039   -1070.3545   -1067.6392 
-    5050        0.505  0.076457408    2755.8292    84.030245   -3.3582878    2.7045787   -1070.3438   -1067.6392 
-    5100         0.51  0.076457454    2753.2313    84.932962   -3.3648805    2.7336333   -1070.3729   -1067.6392 
-    5150        0.515  0.076457453    2706.7195    86.928397   -3.3711152    2.7978579   -1070.4371   -1067.6392 
-    5200         0.52  0.076457474     2678.177    89.583728   -3.3768576    2.8833218   -1070.5226   -1067.6392 
-    5250        0.525  0.076457519    2699.6154     92.51484   -3.3860255    2.9776619   -1070.6169   -1067.6392 
-    5300         0.53  0.076457531     2703.409    95.385751   -3.4040809    3.0700644   -1070.7093   -1067.6392 
-    5350        0.535  0.076457501    2642.6927    97.779641   -3.4335521    3.1471136   -1070.7863   -1067.6392 
-    5400         0.54  0.076457502    2536.3506     99.09318   -3.4686216    3.1893909   -1070.8286   -1067.6392 
-    5450        0.545  0.076457526     2496.939    98.768917   -3.4975315    3.1789543   -1070.8182   -1067.6392 
-    5500         0.55   0.07645752    2590.2956    96.816601   -3.5146308    3.1161175   -1070.7554   -1067.6392 
-    5550        0.555   0.07645751     2736.468    93.934193   -3.5252273    3.0233449   -1070.6626   -1067.6392 
-    5600         0.56  0.076457511    2852.5253    91.119522   -3.5395987    2.9327525    -1070.572   -1067.6392 
-    5650        0.565   0.07645752    2911.6956    89.034641   -3.5601373     2.865649   -1070.5049   -1067.6392 
-    5700         0.57  0.076457504    2872.1071    87.822315   -3.5786029    2.8266294   -1070.4659   -1067.6392 
-    5750        0.575  0.076457514    2742.4368    87.594068   -3.5903293    2.8192831   -1070.4585   -1067.6392 
-    5800         0.58  0.076457541    2620.8059     88.56771   -3.5997031    2.8506205   -1070.4899   -1067.6392 
-    5850        0.585  0.076457558    2577.6659    90.685494   -3.6121768     2.918783    -1070.558   -1067.6392 
-    5900         0.59  0.076457556    2603.2365    93.377823   -3.6265073    3.0054377   -1070.6447   -1067.6392 
-    5950        0.595  0.076457545    2622.1463    95.785547   -3.6355062    3.0829322   -1070.7222   -1067.6392 
-    6000          0.6  0.076457592    2584.5093    97.370119   -3.6379265    3.1339328   -1070.7732   -1067.6392 
-    6050        0.605  0.076457628    2511.2983    98.197844   -3.6436108    3.1605738   -1070.7998   -1067.6392 
-    6100         0.61  0.076457605    2460.1937    98.607325   -3.6641337    3.1737533    -1070.813   -1067.6392 
-    6150        0.615  0.076457552    2425.1581    98.777199   -3.7023507    3.1792208   -1070.8185   -1067.6392 
-    6200         0.62  0.076457529     2378.858    98.671036   -3.7529167    3.1758039    -1070.815   -1067.6392 
-    6250        0.625  0.076457536    2373.6174    98.176109   -3.8075652    3.1598743   -1070.7991   -1067.6392 
-    6300         0.63  0.076457584    2457.9895    97.287993   -3.8600038    3.1312896   -1070.7705   -1067.6392 
-    6350        0.635  0.076457603    2571.5862    96.270876   -3.9092349    3.0985529   -1070.7378   -1067.6392 
-    6400         0.64  0.076457558    2610.0136    95.435972   -3.9541069    3.0716808   -1070.7109   -1067.6392 
-    6450        0.645  0.076457543    2587.7608    94.898692   -3.9898247    3.0543881   -1070.6936   -1067.6392 
-    6500         0.65  0.076457571    2592.7016    94.731712   -4.0156706    3.0490137   -1070.6882   -1067.6392 
-    6550        0.655  0.076457601    2601.6484     95.02635   -4.0381241    3.0584968   -1070.6977   -1067.6392 
-    6600         0.66  0.076457634    2566.7083    95.637112   -4.0616073    3.0781547   -1070.7174   -1067.6392 
-    6650        0.665  0.076457648    2514.9403    96.272248   -4.0866876     3.098597   -1070.7378   -1067.6392 
-    6700         0.67  0.076457667    2469.8797    96.811623   -4.1148391    3.1159572   -1070.7552   -1067.6392 
-    6750        0.675  0.076457679    2455.7631    97.232703   -4.1435988      3.12951   -1070.7687   -1067.6392 
-    6800         0.68  0.076457673    2468.7416    97.598183   -4.1658052    3.1412733   -1070.7805   -1067.6392 
-    6850        0.685  0.076457641      2449.95    98.364331   -4.1815152    3.1659323   -1070.8052   -1067.6392 
-    6900         0.69  0.076457591    2353.8808    100.13602   -4.1974936    3.2229556   -1070.8622   -1067.6392 
-    6950        0.695  0.076457574     2209.815    103.01374   -4.2144943    3.3155771   -1070.9548   -1067.6392 
-    7000          0.7   0.07645757    2076.4955    106.68046   -4.2313525    3.4335935   -1071.0728   -1067.6392 
-    7050        0.705  0.076457532    2018.5608    110.71726   -4.2520006    3.5635208   -1071.2028   -1067.6392 
-    7100         0.71  0.076457492    2066.0289    114.55462   -4.2812097    3.6870294   -1071.3263   -1067.6392 
-    7150        0.715   0.07645748    2155.5953    117.31153   -4.3158511    3.7757627    -1071.415   -1067.6392 
-    7200         0.72  0.076457494     2209.404    118.11478   -4.3476294    3.8016159   -1071.4408   -1067.6392 
-    7250        0.725  0.076457549     2217.455    116.73546   -4.3751645    3.7572213   -1071.3965   -1067.6392 
-    7300         0.73  0.076457599    2194.7896    113.55484   -4.4007803    3.6548507   -1071.2941   -1067.6392 
-    7350        0.735   0.07645757    2162.9678    109.25541   -4.4240013    3.5164702   -1071.1557   -1067.6392 
-    7400         0.74  0.076457504    2179.1755     104.7762   -4.4454261    3.3723033   -1071.0115   -1067.6392 
-    7450        0.745  0.076457518    2259.3755    101.07852   -4.4663804    3.2532905   -1070.8925   -1067.6392 
-    7500         0.75  0.076457572    2343.5728    98.882923   -4.4874367    3.1826236   -1070.8219   -1067.6392 
-    7550        0.755  0.076457589    2398.3228    98.458717   -4.5060637    3.1689702   -1070.8082   -1067.6392 
-    7600         0.76  0.076457555    2420.6576    99.703599   -4.5200762    3.2090377   -1070.8483   -1067.6392 
-    7650        0.765  0.076457552    2412.3104    102.42619   -4.5351178    3.2966665   -1070.9359   -1067.6392 
-    7700         0.77  0.076457571     2388.742    106.24497   -4.5597331    3.4195769   -1071.0588   -1067.6392 
-    7750        0.775  0.076457574    2379.8392    110.33126   -4.5953993    3.5510971   -1071.1903   -1067.6392 
-    7800         0.78  0.076457547    2387.9692    113.47154   -4.6333122    3.6521696   -1071.2914   -1067.6392 
-    7850        0.785  0.076457584    2375.3173    114.64931   -4.6633154    3.6900771   -1071.3293   -1067.6392 
-    7900         0.79  0.076457607    2347.9452    113.52456   -4.6810365    3.6538759   -1071.2931   -1067.6392 
-    7950        0.795  0.076457576    2325.3437    110.51925   -4.6879165    3.5571478   -1071.1964   -1067.6392 
-    8000          0.8  0.076457576    2298.9574    106.80135   -4.6933853    3.4374844   -1071.0767   -1067.6392 
-    8050        0.805  0.076457591    2279.7296     103.7714   -4.7072185     3.339963   -1070.9792   -1067.6392 
-    8100         0.81  0.076457594    2277.4281    102.48909   -4.7324485     3.298691   -1070.9379   -1067.6392 
-    8150        0.815  0.076457634    2249.9673    103.46477   -4.7678493    3.3300941   -1070.9693   -1067.6392 
-    8200         0.82  0.076457642    2192.5499    106.44615   -4.8061066    3.4260518   -1071.0653   -1067.6392 
-    8250        0.825  0.076457605    2153.4317    110.64954   -4.8384076    3.5613412   -1071.2006   -1067.6392 
-    8300         0.83   0.07645754    2141.4131    115.25212   -4.8632501     3.709479   -1071.3487   -1067.6392 
-    8350        0.835  0.076457494    2140.5445    119.40588   -4.8830278    3.8431708   -1071.4824   -1067.6392 
-    8400         0.84  0.076457514     2137.788     122.1619   -4.8981204    3.9318754   -1071.5711   -1067.6392 
-    8450        0.845  0.076457574    2137.0667    122.97752   -4.9139635     3.958127   -1071.5974   -1067.6392 
-    8500         0.85  0.076457574    2145.0503    121.91147   -4.9379125    3.9238154    -1071.563   -1067.6392 
-    8550        0.855  0.076457593    2147.0889    119.37696   -4.9688875      3.84224   -1071.4815   -1067.6392 
-    8600         0.86   0.07645763    2081.6527    116.07646   -5.0006593     3.736011   -1071.3752   -1067.6392 
-    8650        0.865  0.076457595    1962.5911    112.96131   -5.0308687    3.6357476    -1071.275   -1067.6392 
-    8700         0.87  0.076457564    1869.6563    110.95387   -5.0615711    3.5711363   -1071.2104   -1067.6392 
-    8750        0.875  0.076457589    1834.0748    110.57729   -5.0928561    3.5590158   -1071.1982   -1067.6392 
-    8800         0.88  0.076457596      1854.43    111.81118   -5.1197787    3.5987297    -1071.238   -1067.6392 
-    8850        0.885  0.076457575    1865.6826    114.38971   -5.1401001    3.6817215    -1071.321   -1067.6392 
-    8900         0.89  0.076457601    1833.0206    117.96559   -5.1581048     3.796814    -1071.436   -1067.6392 
-    8950        0.895  0.076457671    1792.8832    121.88891   -5.1778019    3.9230893   -1071.5623   -1067.6392 
-    9000          0.9  0.076457726    1758.5023    125.25302   -5.2006688    4.0313657   -1071.6706   -1067.6392 
-    9050        0.905  0.076457731    1735.1309    127.17393   -5.2254334    4.0931918   -1071.7324   -1067.6392 
-    9100         0.91  0.076457741     1762.187    127.10436   -5.2491072    4.0909526   -1071.7302   -1067.6392 
-    9150        0.915  0.076457708    1843.8804    124.99484   -5.2685152    4.0230558   -1071.6623   -1067.6392 
-    9200         0.92  0.076457667    1957.8234    121.30407   -5.2827478    3.9042658   -1071.5435   -1067.6392 
-    9250        0.925  0.076457686    2062.5914    117.02709   -5.2984278    3.7666077   -1071.4058   -1067.6392 
-    9300         0.93  0.076457701    2105.5399    113.37476   -5.3254121    3.6490547   -1071.2883   -1067.6392 
-    9350        0.935  0.076457698    2097.1011    111.14541   -5.3634987    3.5773012   -1071.2165   -1067.6392 
-    9400         0.94  0.076457691    2074.0275    110.80542   -5.4086147    3.5663585   -1071.2056   -1067.6392 
-    9450        0.945  0.076457741    2084.2231    112.48714   -5.4565921    3.6204859   -1071.2597   -1067.6392 
-    9500         0.95  0.076457742    2098.9606    115.74433   -5.4989221     3.725321   -1071.3646   -1067.6392 
-    9550        0.955   0.07645769    2076.1518    119.81614   -5.5288469    3.8563755   -1071.4956   -1067.6392 
-    9600         0.96  0.076457671    2028.8268    123.94506   -5.5445735     3.989268   -1071.6285   -1067.6392 
-    9650        0.965    0.0764577    2001.4552     127.5336    -5.548578     4.104768    -1071.744   -1067.6392 
-    9700         0.97  0.076457704    1998.3789    130.13306   -5.5456805    4.1884336   -1071.8277   -1067.6392 
-    9750        0.975  0.076457717     1975.232     131.4781   -5.5424564    4.2317247    -1071.871   -1067.6392 
-    9800         0.98  0.076457754    1943.5946    131.52534    -5.543939    4.2332452   -1071.8725   -1067.6392 
-    9850        0.985  0.076457767    1925.7258    130.61182   -5.5541538    4.2038429   -1071.8431   -1067.6392 
-    9900         0.99  0.076457768    1912.4426    129.30485   -5.5732953    4.1617771    -1071.801   -1067.6392 
-    9950        0.995   0.07645781    1906.7982    128.04744   -5.5944645    4.1213064   -1071.7605   -1067.6392 
-   10000            1  0.076457853    1902.6667    127.24846   -5.6139316    4.0955905   -1071.7348   -1067.6392 
-   10050        1.005  0.076457894    1903.6495    127.22624   -5.6350055    4.0948754   -1071.7341   -1067.6392 
-   10100         1.01  0.076457899    1913.5279    127.69735   -5.6543581    4.1100384   -1071.7493   -1067.6392 
-   10150        1.015  0.076457799    1907.6348    128.06173   -5.6658197    4.1217662    -1071.761   -1067.6392 
-   10200         1.02  0.076457733    1899.2476    128.11218   -5.6733688      4.12339   -1071.7626   -1067.6392 
-   10250        1.025  0.076457747    1895.8986    127.94169   -5.6840919    4.1179026   -1071.7571   -1067.6392 
-   10300         1.03  0.076457816    1877.4598     127.6041   -5.7004798     4.107037   -1071.7463   -1067.6392 
-   10350        1.035  0.076457876    1829.2074    127.11751   -5.7241722    4.0913757   -1071.7306   -1067.6392 
-   10400         1.04  0.076457884    1806.0757    126.48167    -5.756364    4.0709108   -1071.7101   -1067.6392 
-   10450        1.045  0.076457869    1822.1953     125.5947   -5.7930905     4.042363   -1071.6816   -1067.6392 
-   10500         1.05  0.076457879    1827.9173    124.33858   -5.8252681    4.0019336   -1071.6412   -1067.6392 
-   10550        1.055  0.076457858    1812.1963    122.79649   -5.8435788    3.9523004   -1071.5915   -1067.6392 
-   10600         1.06  0.076457791    1797.2949    121.53225   -5.8488847    3.9116096   -1071.5508   -1067.6392 
-   10650        1.065  0.076457757      1775.25    121.32451   -5.8518555    3.9049236   -1071.5442   -1067.6392 
-   10700         1.07  0.076457792    1740.3273    122.44046   -5.8607258    3.9408413   -1071.5801   -1067.6392 
-   10750        1.075  0.076457855    1729.7945    124.41086   -5.8780857    4.0042601   -1071.6435   -1067.6392 
-   10800         1.08  0.076457901    1741.2893    126.28784   -5.9016509    4.0646721   -1071.7039   -1067.6392 
-   10850        1.085  0.076457859    1751.6811    127.09185   -5.9236888    4.0905498   -1071.7298   -1067.6392 
-   10900         1.09  0.076457795     1764.679    126.41883    -5.937278    4.0688881   -1071.7081   -1067.6392 
-   10950        1.095   0.07645779    1769.3986    124.77704   -5.9433211    4.0160458   -1071.6553   -1067.6392 
-   11000          1.1  0.076457827    1761.3552    123.29516   -5.9478426    3.9683506   -1071.6076   -1067.6392 
-   11050        1.105  0.076457857    1751.4218    123.17488   -5.9566275    3.9644792   -1071.6037   -1067.6392 
-   11100         1.11  0.076457863    1726.8666    125.22443   -5.9741936    4.0304456   -1071.6697   -1067.6392 
-   11150        1.115  0.076457878    1735.2828    129.42028   -6.0014992    4.1654923   -1071.8047   -1067.6392 
-   11200         1.12  0.076457903    1805.6904    134.81633   -6.0340926    4.3391683   -1071.9784   -1067.6392 
-   11250        1.125  0.076457923    1847.8249    139.98198   -6.0631111    4.5054288   -1072.1447   -1067.6392 
-   11300         1.13  0.076457865    1818.7912    143.90555   -6.0856034    4.6317119   -1072.2709   -1067.6392 
-   11350        1.135  0.076457825    1798.9525    146.44555   -6.1101917    4.7134638   -1072.3527   -1067.6392 
-   11400         1.14  0.076457815    1837.1775    147.67989   -6.1418356    4.7531917   -1072.3924   -1067.6392 
-   11450        1.145  0.076457893    1909.6101    147.41836   -6.1737085    4.7447744    -1072.384   -1067.6392 
-   11500         1.15  0.076457962    1946.7114    145.59364   -6.1998495    4.6860443   -1072.3253   -1067.6392 
-   11550        1.155  0.076457957     1967.998    142.69304   -6.2256371    4.5926863   -1072.2319   -1067.6392 
-   11600         1.16  0.076457903     2034.228    139.43936   -6.2585164    4.4879639   -1072.1272   -1067.6392 
-   11650        1.165  0.076457847    2063.6908     136.1161   -6.2925345    4.3810023   -1072.0202   -1067.6392 
-   11700         1.17  0.076457857    1990.1311    132.80435   -6.3184969    4.2744111   -1071.9136   -1067.6392 
-   11750        1.175  0.076457901      1933.95    129.89649   -6.3394362    4.1808193   -1071.8201   -1067.6392 
-   11800         1.18  0.076457953    1947.2099    127.68121   -6.3585167    4.1095189   -1071.7488   -1067.6392 
-   11850        1.185  0.076457986    1940.4995    126.35451   -6.3779087    4.0668179    -1071.706   -1067.6392 
-   11900         1.19  0.076457947    1896.3696    126.25109   -6.4040311    4.0634894   -1071.7027   -1067.6392 
-   11950        1.195  0.076457956    1843.5682     127.5666   -6.4410172    4.1058301   -1071.7451   -1067.6392 
-   12000          1.2  0.076457964    1811.4472    130.04643   -6.4846233    4.1856452   -1071.8249   -1067.6392 
-   12050        1.205  0.076457972    1814.5828    133.04634   -6.5254215    4.2821996   -1071.9214   -1067.6392 
-   12100         1.21  0.076457967    1813.6628    135.85077   -6.5555239    4.3724623   -1072.0117   -1067.6392 
-   12150        1.215  0.076457935    1806.3763    138.19822   -6.5770911     4.448017   -1072.0872   -1067.6392 
-   12200         1.22  0.076457946    1794.9644    140.31834   -6.5982636    4.5162546   -1072.1555   -1067.6392 
-   12250        1.225  0.076457982    1772.5404    142.42677   -6.6192794    4.5841162   -1072.2233   -1067.6392 
-   12300         1.23  0.076457963    1753.3843    144.61375   -6.6346864    4.6545058   -1072.2937   -1067.6392 
-   12350        1.235  0.076457949    1737.1545    146.94235   -6.6429412    4.7294536   -1072.3687   -1067.6392 
-   12400         1.24  0.076457977     1726.207    149.46271   -6.6518876    4.8105732   -1072.4498   -1067.6392 
-   12450        1.245  0.076457983    1731.0662    151.80715   -6.6670425    4.8860309   -1072.5253   -1067.6392 
-   12500         1.25  0.076457915    1760.4467    153.07641   -6.6813282    4.9268832   -1072.5661   -1067.6392 
-   12550        1.255  0.076457879    1799.0622    152.72464   -6.6918933    4.9155611   -1072.5548   -1067.6392 
-   12600         1.26  0.076457914    1822.2254    151.04918    -6.710248     4.861635   -1072.5009   -1067.6392 
-   12650        1.265   0.07645795    1816.7324    148.37072   -6.7389019    4.7754268   -1072.4147   -1067.6392 
-   12700         1.27  0.076457955    1812.8602    144.86733   -6.7666889    4.6626674   -1072.3019   -1067.6392 
-   12750        1.275  0.076457984    1810.7634    141.22215    -6.788381    4.5453446   -1072.1846   -1067.6392 
-   12800         1.28  0.076458017    1784.5198    138.39541   -6.8065328    4.4543636   -1072.0936   -1067.6392 
-   12850        1.285  0.076458007    1723.1734    136.86317   -6.8200203    4.4050473   -1072.0443   -1067.6392 
-   12900         1.29  0.076457981    1676.1889    136.77495   -6.8278227    4.4022078   -1072.0414   -1067.6392 
-   12950        1.295   0.07645799     1686.883    138.26769   -6.8341741    4.4502528   -1072.0895   -1067.6392 
-   13000          1.3     0.076458    1750.0412    141.08411    -6.841283    4.5409017   -1072.1801   -1067.6392 
-   13050        1.305  0.076457933     1814.788    144.61706   -6.8510949    4.6546122   -1072.2938   -1067.6392 
-   13100         1.31  0.076457918    1840.2708    148.22464   -6.8662706     4.770725     -1072.41   -1067.6392 
-   13150        1.315   0.07645799    1855.2415     151.3832   -6.8883549    4.8723856   -1072.5116   -1067.6392 
-   13200         1.32  0.076458049    1867.3248    153.53322   -6.9142169    4.9415857   -1072.5808   -1067.6392 
-   13250        1.325  0.076458096    1847.9049    154.02873   -6.9377296    4.9575343   -1072.5968   -1067.6392 
-   13300         1.33  0.076458112     1840.483    152.42018   -6.9562822    4.9057618    -1072.545   -1067.6392 
-   13350        1.335  0.076458098    1855.9464    148.69839    -6.970188    4.7859732   -1072.4252   -1067.6392 
-   13400         1.34   0.07645806    1820.6867     143.5401   -6.9830712    4.6199497   -1072.2592   -1067.6392 
-   13450        1.345  0.076457976    1745.2435    138.19145   -6.9989611    4.4477992    -1072.087   -1067.6392 
-   13500         1.35  0.076457963    1697.5473    133.92117   -7.0152512     4.310357   -1071.9496   -1067.6392 
-   13550        1.355  0.076458016    1684.8882    131.80734   -7.0311044    4.2423215   -1071.8816   -1067.6392 
-   13600         1.36  0.076458061    1708.2521     132.4772    -7.051885    4.2638815   -1071.9031   -1067.6392 
-   13650        1.365   0.07645807    1723.4416    135.53906   -7.0750853      4.36243   -1072.0017   -1067.6392 
-   13700         1.37   0.07645806     1706.999    139.94405   -7.0945976    4.5042079   -1072.1434   -1067.6392 
-   13750        1.375  0.076458036    1712.8033    144.85597   -7.1159258    4.6623018   -1072.3015   -1067.6392 
-   13800         1.38  0.076457971    1751.0123    149.63395   -7.1458169    4.8160849   -1072.4553   -1067.6392 
-   13850        1.385  0.076458021    1772.9962    153.59227   -7.1786728    4.9434865   -1072.5827   -1067.6392 
-   13900         1.39  0.076458106    1773.7385    156.28506   -7.2050465     5.030156   -1072.6694   -1067.6392 
-   13950        1.395  0.076458102    1748.7335    157.81358   -7.2259294    5.0793525   -1072.7186   -1067.6392 
-   14000          1.4  0.076458031    1718.5394    158.78508   -7.2557377     5.110621   -1072.7499   -1067.6392 
-   14050        1.405  0.076457985    1759.6811     159.6226   -7.3026227    5.1375772   -1072.7768   -1067.6392 
-   14100         1.41  0.076457949     1848.058    160.13835    -7.353886     5.154177   -1072.7934   -1067.6392 
-   14150        1.415   0.07645791    1902.6843    160.00219    -7.387799    5.1497946    -1072.789   -1067.6392 
-   14200         1.42  0.076457928    1921.0383    159.34446   -7.3946089    5.1286251   -1072.7679   -1067.6392 
-   14250        1.425  0.076458016    1906.9383    158.81344   -7.3863965     5.111534   -1072.7508   -1067.6392 
-   14300         1.43  0.076458065    1861.3283      158.866   -7.3810737    5.1132253   -1072.7525   -1067.6392 
-   14350        1.435  0.076458033    1831.4331    159.34444   -7.3867848    5.1286245   -1072.7679   -1067.6392 
-   14400         1.44  0.076457975    1816.0391     159.7047   -7.4029452    5.1402197   -1072.7795   -1067.6392 
-   14450        1.445  0.076457983    1762.1574    159.29777   -7.4235285    5.1271223   -1072.7664   -1067.6392 
-   14500         1.45  0.076458063    1709.2993    157.82112   -7.4454745    5.0795953   -1072.7188   -1067.6392 
-   14550        1.455  0.076458051    1677.4867    155.54554   -7.4726077    5.0063538   -1072.6456   -1067.6392 
-   14600         1.46  0.076457997    1654.1484    152.98432    -7.507262    4.9239192   -1072.5632   -1067.6392 
-   14650        1.465  0.076457952    1662.1842    150.42233   -7.5432446    4.8414594   -1072.4807   -1067.6392 
-   14700         1.47  0.076457903    1676.4959    147.93139   -7.5725021    4.7612867   -1072.4005   -1067.6392 
-   14750        1.475  0.076457859    1647.8468    145.84289   -7.5959112    4.6940666   -1072.3333   -1067.6392 
-   14800         1.48  0.076457877    1565.6357     144.8914   -7.6195017    4.6634423   -1072.3027   -1067.6392 
-   14850        1.485  0.076457947    1482.0818    145.74233   -7.6439027      4.69083   -1072.3301   -1067.6392 
-   14900         1.49  0.076457952    1458.8328    148.56937   -7.6680645    4.7818206   -1072.4211   -1067.6392 
-   14950        1.495  0.076457894    1499.3699    152.90243   -7.6925072    4.9212832   -1072.5605   -1067.6392 
-   15000          1.5  0.076457943    1551.7726    157.93125   -7.7198204    5.0831399   -1072.7224   -1067.6392 
-   15050        1.505  0.076457986    1571.2434     162.8654   -7.7546524    5.2419492   -1072.8812   -1067.6392 
-   15100         1.51  0.076457935    1575.6395    166.87268   -7.7966882    5.3709267   -1073.0102   -1067.6392 
-   15150        1.515  0.076457852    1577.2167    169.36633   -7.8445178    5.4511868   -1073.0904   -1067.6392 
-   15200         1.52  0.076457871    1551.3549    170.15934   -7.8947687    5.4767104   -1073.1159   -1067.6392 
-   15250        1.525  0.076457931    1540.7825    169.38479   -7.9379114    5.4517809    -1073.091   -1067.6392 
-   15300         1.53  0.076457872    1542.7519      167.721   -7.9689255    5.3982305   -1073.0375   -1067.6392 
-   15350        1.535  0.076457794    1515.2436    166.07279   -7.9891151    5.3451817   -1072.9844   -1067.6392 
-   15400         1.54  0.076457791    1471.3138    164.91456   -8.0001719    5.3079031   -1072.9471   -1067.6392 
-   15450        1.545  0.076457806    1446.0781    164.17878    -8.005266    5.2842213   -1072.9235   -1067.6392 
-   15500         1.55  0.076457866    1437.1273    163.51385    -8.007144    5.2628202   -1072.9021   -1067.6392 
-   15550        1.555  0.076457955    1429.6394     162.9507   -8.0109974    5.2446946   -1072.8839   -1067.6392 
-   15600         1.56  0.076457952    1428.0365    163.16031   -8.0290067    5.2514413   -1072.8907   -1067.6392 
-   15650        1.565  0.076457861    1443.4131    164.39868   -8.0647449     5.291299   -1072.9305   -1067.6392 
-   15700         1.57  0.076457793    1455.1522    165.85145    -8.105615    5.3380576   -1072.9773   -1067.6392 
-   15750        1.575  0.076457798    1463.0529    166.37099   -8.1380795    5.3547794    -1072.994   -1067.6392 
-   15800         1.58    0.0764579    1465.1315    165.43643   -8.1598171    5.3246998   -1072.9639   -1067.6392 
-   15850        1.585  0.076457964    1481.9518    163.30816   -8.1737913    5.2561998   -1072.8954   -1067.6392 
-   15900         1.59  0.076457915    1527.4564    160.78551   -8.1825869    5.1750065   -1072.8142   -1067.6392 
-   15950        1.595  0.076457836    1575.6511    158.77652   -8.1876334    5.1103456   -1072.7496   -1067.6392 
-   16000          1.6   0.07645778    1614.7527    157.95908   -8.1929355    5.0840356   -1072.7233   -1067.6392 
-   16050        1.605  0.076457779    1617.7108     158.3895   -8.1978312    5.0978888   -1072.7371   -1067.6392 
-   16100         1.61  0.076457748     1603.592     159.6981   -8.1974276    5.1400074   -1072.7792   -1067.6392 
-   16150        1.615  0.076457683    1621.7853    161.62591   -8.1934309    5.2020553   -1072.8413   -1067.6392 
-   16200         1.62  0.076457713    1666.2189    163.90851   -8.1904572    5.2755226   -1072.9148   -1067.6392 
-   16250        1.625  0.076457784    1699.4521    166.19825   -8.1928336    5.3492197   -1072.9885   -1067.6392 
-   16300         1.63  0.076457822    1732.0779     168.1831   -8.2032476    5.4131037   -1073.0523   -1067.6392 
-   16350        1.635  0.076457792    1749.3266    169.69701   -8.2214781    5.4618299   -1073.1011   -1067.6392 
-   16400         1.64  0.076457743    1727.9265    170.72169   -8.2470147    5.4948102    -1073.134   -1067.6392 
-   16450        1.645  0.076457802    1695.7397    171.03962   -8.2748768    5.5050428   -1073.1443   -1067.6392 
-   16500         1.65  0.076457865    1654.9001     170.1718   -8.2900487    5.4771114   -1073.1163   -1067.6392 
-   16550        1.655  0.076457864    1599.4818    168.42964   -8.2855859    5.4210388   -1073.0603   -1067.6392 
-   16600         1.66  0.076457829    1549.0403    167.32713   -8.2743004    5.3855536   -1073.0248   -1067.6392 
-   16650        1.665  0.076457816    1552.8738    168.16653   -8.2712688    5.4125703   -1073.0518   -1067.6392 
-   16700         1.67  0.076457855    1613.3994    170.72875    -8.278589    5.4950374   -1073.1343   -1067.6392 
-   16750        1.675  0.076457923    1657.1911    173.60042    -8.287191    5.5874642   -1073.2267   -1067.6392 
-   16800         1.68  0.076457913     1642.492    175.54043    -8.290541    5.6499049   -1073.2891   -1067.6392 
-   16850        1.685  0.076457804    1591.5457    176.27819   -8.2944475    5.6736502   -1073.3129   -1067.6392 
-   16900         1.69  0.076457721    1535.2384    176.07329   -8.3085794    5.6670554   -1073.3063   -1067.6392 
-   16950        1.695  0.076457718     1505.622    175.05532   -8.3334071    5.6342912   -1073.2735   -1067.6392 
-   17000          1.7  0.076457759    1497.9484    173.29107   -8.3636107    5.5775077   -1073.2167   -1067.6392 
-   17050        1.705  0.076457839    1497.0049    170.93476   -8.3927083    5.5016678   -1073.1409   -1067.6392 
-   17100         1.71  0.076457875    1511.4053    168.29935   -8.4139231    5.4168451   -1073.0561   -1067.6392 
-   17150        1.715  0.076457846    1513.6863    166.13296   -8.4263326    5.3471182   -1072.9863   -1067.6392 
-   17200         1.72  0.076457792    1500.5415    165.41134   -8.4331329    5.3238925   -1072.9631   -1067.6392 
-   17250        1.725  0.076457779    1516.4257    166.86136   -8.4395441    5.3705623   -1073.0098   -1067.6392 
-   17300         1.73  0.076457719    1560.1678    170.36031   -8.4473104    5.4831788   -1073.1224   -1067.6392 
-   17350        1.735  0.076457713    1589.7681    174.76749   -8.4563024    5.6250272   -1073.2643   -1067.6392 
-   17400         1.74  0.076457713    1591.6237    178.46853   -8.4713912    5.7441481   -1073.3834   -1067.6392 
-   17450        1.745  0.076457675    1596.2649    179.85013   -8.4922285    5.7886159   -1073.4279   -1067.6392 
-   17500         1.75  0.076457641    1584.0194    177.91175   -8.5124955    5.7262277   -1073.3655   -1067.6392 
-   17550        1.755  0.076457729    1561.3047     172.8566   -8.5331849    5.5635239   -1073.2028   -1067.6392 
-   17600         1.76  0.076457773    1572.5958    165.81832   -8.5554415    5.3369913   -1072.9762   -1067.6392 
-   17650        1.765  0.076457741    1605.3403    158.62222   -8.5744278    5.1053792   -1072.7446   -1067.6392 
-   17700         1.77  0.076457777    1625.9857    153.83663   -8.5928174    4.9513512   -1072.5906   -1067.6392 
-   17750        1.775  0.076457794    1624.2493    153.59935   -8.6164551    4.9437143   -1072.5829   -1067.6392 
-   17800         1.78  0.076457697    1600.4975    158.02997    -8.639484    5.0863173   -1072.7255   -1067.6392 
-   17850        1.785  0.076457635    1572.3161    165.46312   -8.6573098    5.3255589   -1072.9648   -1067.6392 
-   17900         1.79  0.076457609    1561.9769    173.49259   -8.6712589    5.5839937   -1073.2232   -1067.6392 
-   17950        1.795  0.076457688    1562.7517    180.08491   -8.6850112    5.7961727   -1073.4354   -1067.6392 
-   18000          1.8  0.076457774    1534.5231    184.30185   -8.7046968    5.9318979   -1073.5711   -1067.6392 
-   18050        1.805  0.076457734    1514.7751    185.91513   -8.7282196    5.9838228   -1073.6231   -1067.6392 
-   18100         1.81  0.076457673    1529.4218     185.3585   -8.7536862    5.9659073   -1073.6051   -1067.6392 
-   18150        1.815  0.076457707    1528.0858    183.58143   -8.7834393    5.9087109   -1073.5479   -1067.6392 
-   18200         1.82    0.0764577     1527.873    181.50762   -8.8147286    5.8419635   -1073.4812   -1067.6392 
-   18250        1.825  0.076457665    1548.9614    179.99555   -8.8428647    5.7932965   -1073.4325   -1067.6392 
-   18300         1.83  0.076457588    1549.3007    179.95539   -8.8681457    5.7920039   -1073.4312   -1067.6392 
-   18350        1.835  0.076457533     1526.091    181.95841   -8.8948825    5.8564725   -1073.4957   -1067.6392 
-   18400         1.84  0.076457629    1493.8372    185.43374   -8.9193239     5.968329   -1073.6076   -1067.6392 
-   18450        1.845  0.076457747    1466.0305    188.93806   -8.9346392    6.0811179   -1073.7204   -1067.6392 
-   18500         1.85  0.076457732    1463.6299    191.18823   -8.9432273    6.1535417   -1073.7928   -1067.6392 
-   18550        1.855  0.076457611    1470.3581    191.71361   -8.9569487    6.1704514   -1073.8097   -1067.6392 
-   18600         1.86  0.076457576    1465.3642    190.61383   -8.9856472     6.135054   -1073.7743   -1067.6392 
-   18650        1.865  0.076457589    1435.5034     187.7372   -9.0216033    6.0424676   -1073.6817   -1067.6392 
-   18700         1.87  0.076457602    1387.1168    182.94758   -9.0538168    5.8883099   -1073.5275   -1067.6392 
-   18750        1.875  0.076457646    1370.2898     176.6874   -9.0814451     5.686821   -1073.3261   -1067.6392 
-   18800         1.88  0.076457607    1396.5471    169.73777   -9.1008384    5.4631417   -1073.1024   -1067.6392 
-   18850        1.885  0.076457617    1424.9718     163.2588    -9.109503    5.2546111   -1072.8938   -1067.6392 
-   18900         1.89  0.076457679    1428.3173    158.69622   -9.1168953     5.107761    -1072.747   -1067.6392 
-   18950        1.895  0.076457649    1439.2765    156.82172   -9.1272053    5.0474288   -1072.6867   -1067.6392 
-   19000          1.9  0.076457629    1459.8802    157.73056   -9.1321959    5.0766804   -1072.7159   -1067.6392 
-   19050        1.905  0.076457635     1504.363    162.01011   -9.1350256    5.2144212   -1072.8536   -1067.6392 
-   19100         1.91   0.07645765    1534.7588    170.14098   -9.1510965    5.4761196   -1073.1153   -1067.6392 
-   19150        1.915  0.076457653    1508.0173    180.71726   -9.1848155    5.8165254   -1073.4558   -1067.6392 
-   19200         1.92  0.076457613     1467.829    190.69721   -9.2245704    6.1377378    -1073.777   -1067.6392 
-   19250        1.925  0.076457631    1432.4759    197.48699   -9.2604662    6.3562721   -1073.9955   -1067.6392 
-   19300         1.93   0.07645763    1411.3494    200.09216   -9.2919631    6.4401214   -1074.0794   -1067.6392 
-   19350        1.935  0.076457594    1414.8241    198.83025   -9.3208023     6.399506   -1074.0387   -1067.6392 
-   19400         1.94  0.076457607     1435.692    194.74665   -9.3453509    6.2680721   -1073.9073   -1067.6392 
-   19450        1.945  0.076457654    1457.6905     189.4249   -9.3649457    6.0967875    -1073.736   -1067.6392 
-   19500         1.95  0.076457645    1449.0474     184.9571   -9.3864711    5.9529879   -1073.5922   -1067.6392 
-   19550        1.955  0.076457606    1409.8482    183.36678   -9.4200425     5.901802    -1073.541   -1067.6392 
-   19600         1.96  0.076457637    1376.8581     185.3704   -9.4660084    5.9662902   -1073.6055   -1067.6392 
-   19650        1.965  0.076457676    1394.1961    189.79341    -9.512099    6.1086483   -1073.7479   -1067.6392 
-   19700         1.97  0.076457666    1444.3533    194.43969   -9.5410671    6.2581922   -1073.8974   -1067.6392 
-   19750        1.975  0.076457652    1456.9001    197.74076   -9.5468975    6.3644397   -1074.0037   -1067.6392 
-   19800         1.98  0.076457697    1416.4247    199.50327   -9.5434518    6.4211677   -1074.0604   -1067.6392 
-   19850        1.985   0.07645765    1363.4589    200.03465   -9.5469461    6.4382705   -1074.0775   -1067.6392 
-   19900         1.99  0.076457547    1331.9006    199.31164   -9.5615968    6.4149999   -1074.0542   -1067.6392 
-   19950        1.995  0.076457526    1324.5585    197.29584   -9.5885975    6.3501197   -1073.9894   -1067.6392 
-   20000            2  0.076457553     1337.069    194.04585   -9.6231448    6.2455162   -1073.8847   -1067.6392 
-   20050        2.005  0.076457648    1351.0753    189.93086   -9.6575947     6.113072   -1073.7523   -1067.6392 
-   20100         2.01  0.076457655    1339.7133     185.8145   -9.6913164     5.980584   -1073.6198   -1067.6392 
-   20150        2.015  0.076457614    1318.0742    182.57664   -9.7225895    5.8763709   -1073.5156   -1067.6392 
-   20200         2.02  0.076457601    1288.6368    180.87905   -9.7460096    5.8217325    -1073.461   -1067.6392 
-   20250        2.025  0.076457595    1270.6138    181.09203   -9.7599966    5.8285875   -1073.4678   -1067.6392 
-   20300         2.03   0.07645759    1297.0333    183.14558    -9.771863    5.8946825   -1073.5339   -1067.6392 
-   20350        2.035  0.076457544     1322.481    186.19746   -9.7878745    5.9929098   -1073.6321   -1067.6392 
-   20400         2.04  0.076457529    1321.8589    188.69758   -9.8051647    6.0733781   -1073.7126   -1067.6392 
-   20450        2.045  0.076457552    1334.9839    189.43488   -9.8222144    6.0971087   -1073.7363   -1067.6392 
-   20500         2.05  0.076457581    1383.7092    188.25801   -9.8390497      6.05923   -1073.6985   -1067.6392 
-   20550        2.055  0.076457593    1422.9993     186.0328   -9.8547027    5.9876099   -1073.6268   -1067.6392 
-   20600         2.06   0.07645748    1399.9508    184.16392   -9.8728024    5.9274586   -1073.5667   -1067.6392 
-   20650        2.065  0.076457422    1335.1662    183.59411   -9.8931369    5.9091189   -1073.5483   -1067.6392 
-   20700         2.07  0.076457465     1306.751    184.55079   -9.9118543    5.9399103   -1073.5791   -1067.6392 
-   20750        2.075  0.076457483    1305.5888    187.07424   -9.9311695    6.0211296   -1073.6604   -1067.6392 
-   20800         2.08  0.076457441    1294.1667    191.05858   -9.9508151    6.1493686   -1073.7886   -1067.6392 
-   20850        2.085  0.076457401    1282.0253    196.07833   -9.9647464    6.3109334   -1073.9502   -1067.6392 
-   20900         2.09  0.076457455    1292.0201    201.33144   -9.9711707    6.4800088   -1074.1192   -1067.6392 
-   20950        2.095  0.076457576    1320.8835     205.6673   -9.9717153    6.6195616   -1074.2588   -1067.6392 
-   21000          2.1  0.076457569    1327.4497    207.97171   -9.9627916    6.6937308    -1074.333   -1067.6392 
-   21050        2.105  0.076457524    1302.0315    208.01339   -9.9425688    6.6950725   -1074.3343   -1067.6392 
-   21100         2.11  0.076457555    1283.4817    206.79741   -9.9230585    6.6559351   -1074.2952   -1067.6392 
-   21150        2.115  0.076457542    1295.1909     205.4375    -9.914788    6.6121654   -1074.2514   -1067.6392 
-   21200         2.12  0.076457479    1321.5201     204.1527    -9.909418    6.5708132     -1074.21   -1067.6392 
-   21250        2.125  0.076457453    1325.0561    202.79152   -9.8961399    6.5270024   -1074.1662   -1067.6392 
-   21300         2.13  0.076457519    1301.9167    201.35361   -9.8787376    6.4807223     -1074.12   -1067.6392 
-   21350        2.135  0.076457579    1274.9532    199.72664    -9.868175     6.428357   -1074.0676   -1067.6392 
-   21400         2.14  0.076457544    1261.6495     197.3916   -9.8684802    6.3532018   -1073.9924   -1067.6392 
-   21450        2.145  0.076457471    1267.8867    193.48031   -9.8693012    6.2273138   -1073.8665   -1067.6392 
-   21500         2.15  0.076457431    1293.2863    187.70474   -9.8616374    6.0414226   -1073.6807   -1067.6392 
-   21550        2.155   0.07645745    1323.0989    181.26349   -9.8574218    5.8341061   -1073.4733   -1067.6392 
-   21600         2.16  0.076457464    1324.9095    175.93101   -9.8707078     5.662476   -1073.3017   -1067.6392 
-   21650        2.165  0.076457483    1337.2372    172.83131   -9.9003355      5.56271   -1073.2019   -1067.6392 
-   21700         2.17  0.076457536    1353.6476    172.28199   -9.9335024    5.5450296   -1073.1843   -1067.6392 
-   21750        2.175  0.076457522    1337.4658    174.63693   -9.9656126    5.6208252   -1073.2601   -1067.6392 
-   21800         2.18  0.076457492    1319.6144    180.27032   -10.002014    5.8021402   -1073.4414   -1067.6392 
-   21850        2.185  0.076457468    1325.9534     188.6868   -10.042097     6.073031   -1073.7123   -1067.6392 
-   21900         2.19    0.0764574     1351.519    198.20437   -10.076426    6.3793615   -1074.0186   -1067.6392 
-   21950        2.195  0.076457412    1373.8526    206.68615   -10.099592    6.6523543   -1074.2916   -1067.6392 
-   22000          2.2  0.076457518     1392.659    212.65494    -10.12001    6.8444642   -1074.4837   -1067.6392 
-   22050        2.205  0.076457606    1390.3967    215.42094   -10.145572      6.93349   -1074.5727   -1067.6392 
-   22100         2.21  0.076457602    1347.4452    214.94045   -10.173725    6.9180253   -1074.5573   -1067.6392 
-   22150        2.215  0.076457513    1283.3202    211.98537   -10.199933    6.8229137   -1074.4621   -1067.6392 
-   22200         2.22  0.076457494    1222.5665    207.95995   -10.224493    6.6933523   -1074.3326   -1067.6392 
-   22250        2.225  0.076457542    1202.5195    204.45409   -10.254994    6.5805135   -1074.2197   -1067.6392 
-   22300         2.23  0.076457582    1210.7113    202.41627   -10.292456    6.5149247   -1074.1542   -1067.6392 
-   22350        2.235  0.076457593    1220.7645    201.90137   -10.329195    6.4983524   -1074.1376   -1067.6392 
-   22400         2.24  0.076457607    1234.7446    202.62559    -10.36471     6.521662   -1074.1609   -1067.6392 
-   22450        2.245  0.076457614    1256.0665    204.20591   -10.403554    6.5725258   -1074.2118   -1067.6392 
-   22500         2.25  0.076457647    1289.6179    206.08787    -10.44356    6.6330979   -1074.2723   -1067.6392 
-   22550        2.255  0.076457648    1318.2401    207.71118   -10.483186    6.6853454   -1074.3246   -1067.6392 
-   22600         2.26  0.076457621    1319.5232    208.34289   -10.522979    6.7056776   -1074.3449   -1067.6392 
-   22650        2.265  0.076457589    1316.8506    207.24251   -10.561044     6.670261   -1074.3095   -1067.6392 
-   22700         2.27  0.076457617     1331.642    204.29832   -10.595084    6.5755001   -1074.2147   -1067.6392 
-   22750        2.275  0.076457638    1346.6949    200.13918   -10.622417    6.4416347   -1074.0809   -1067.6392 
-   22800         2.28  0.076457572     1347.787      196.067   -10.645862    6.3105686   -1073.9498   -1067.6392 
-   22850        2.285  0.076457478    1357.3814    193.71126   -10.672581    6.2347474    -1073.874   -1067.6392 
-   22900         2.29  0.076457506    1359.0604    194.23136   -10.704942    6.2514872   -1073.8907   -1067.6392 
-   22950        2.295   0.07645755    1347.1653    197.67464   -10.741957    6.3623116   -1074.0015   -1067.6392 
-   23000          2.3  0.076457564    1321.3672    202.79941   -10.780161    6.5272563   -1074.1665   -1067.6392 
-   23050        2.305  0.076457626    1300.8493     207.8112   -10.812965    6.6885649   -1074.3278   -1067.6392 
-   23100         2.31  0.076457662    1289.7113     211.5894   -10.839288    6.8101691   -1074.4494   -1067.6392 
-   23150        2.315  0.076457654    1266.9494    213.84528    -10.86234    6.8827763    -1074.522   -1067.6392 
-   23200         2.32  0.076457651    1237.4556    214.46793   -10.878861    6.9028167    -1074.542   -1067.6392 
-   23250        2.325  0.076457588    1216.4817    213.53906    -10.88737    6.8729203   -1074.5122   -1067.6392 
-   23300         2.33  0.076457561    1198.6768     211.4015   -10.892244    6.8041213   -1074.4434   -1067.6392 
-   23350        2.335  0.076457617      1218.46    208.62206   -10.896503     6.714663   -1074.3539   -1067.6392 
-   23400         2.34  0.076457697    1274.0141    206.18082   -10.898818    6.6360899   -1074.2753   -1067.6392 
-   23450        2.345  0.076457697    1310.0462    205.39475   -10.899188    6.6107893     -1074.25   -1067.6392 
-   23500         2.35  0.076457625    1309.8688    206.85671   -10.898274    6.6578437   -1074.2971   -1067.6392 
-   23550        2.355  0.076457607    1294.4375    210.05998   -10.904793    6.7609436   -1074.4002   -1067.6392 
-   23600         2.36  0.076457638    1272.3829    213.64213   -10.924411    6.8762376   -1074.5155   -1067.6392 
-   23650        2.365   0.07645764    1263.3834    215.89726   -10.943246    6.9488208   -1074.5881   -1067.6392 
-   23700         2.37    0.0764576    1265.3339    216.28708    -10.95133    6.9613674   -1074.6006   -1067.6392 
-   23750        2.375  0.076457533    1265.7883    215.64775   -10.954658    6.9407901     -1074.58   -1067.6392 
-   23800         2.38  0.076457509     1270.324    215.14847   -10.964811    6.9247203    -1074.564   -1067.6392 
-   23850        2.385  0.076457647    1295.1389    215.59482   -10.992719    6.9390865   -1074.5783   -1067.6392 
-   23900         2.39   0.07645774    1317.1304    216.50299   -11.032267    6.9683166   -1074.6075   -1067.6392 
-   23950        2.395  0.076457678    1323.3993    216.86149    -11.06922    6.9798554   -1074.6191   -1067.6392 
-   24000          2.4  0.076457616    1327.0079    216.51416   -11.098994    6.9686763   -1074.6079   -1067.6392 
-   24050        2.405  0.076457602    1347.1187    215.98329   -11.123989    6.9515898   -1074.5908   -1067.6392 
-   24100         2.41  0.076457633    1373.0058     215.6582   -11.147405    6.9411267   -1074.5804   -1067.6392 
-   24150        2.415  0.076457606    1357.3622    215.33306   -11.168833    6.9306616   -1074.5699   -1067.6392 
-   24200         2.42  0.076457558    1293.9783     214.6673   -11.190176    6.9092338   -1074.5485   -1067.6392 
-   24250        2.425  0.076457575    1262.6983    213.59841   -11.211793    6.8748305   -1074.5141   -1067.6392 
-   24300         2.43  0.076457586    1296.1082    212.60059   -11.234851    6.8427151   -1074.4819   -1067.6392 
-   24350        2.435   0.07645758    1338.5152    212.36533   -11.263922    6.8351428   -1074.4744   -1067.6392 
-   24400         2.44   0.07645762    1359.7328    212.76414   -11.288804     6.847979   -1074.4872   -1067.6392 
-   24450        2.445  0.076457613    1354.6032    213.05104   -11.296422    6.8572131   -1074.4964   -1067.6392 
-   24500         2.45   0.07645752    1340.1858    212.64499   -11.294481    6.8441441   -1074.4834   -1067.6392 
-   24550        2.455   0.07645749    1331.5151    211.50434   -11.306624    6.8074314   -1074.4467   -1067.6392 
-   24600         2.46  0.076457509    1316.1319    209.75998   -11.338874    6.7512878   -1074.3905   -1067.6392 
-   24650        2.465  0.076457501    1303.2352    208.01652   -11.382268    6.6951732   -1074.3344   -1067.6392 
-   24700         2.47  0.076457554    1316.5042    207.54508   -11.432653    6.6799995   -1074.3192   -1067.6392 
-   24750        2.475  0.076457644    1323.4729    209.08952   -11.480943    6.7297085   -1074.3689   -1067.6392 
-   24800         2.48  0.076457563    1316.2449    212.60405   -11.521223    6.8428264   -1074.4821   -1067.6392 
-   24850        2.485  0.076457464     1303.023    217.39017   -11.549403    6.9968714   -1074.6361   -1067.6392 
-   24900         2.49  0.076457476    1306.7431    222.37347   -11.558822    7.1572628   -1074.7965   -1067.6392 
-   24950        2.495   0.07645745    1300.9383    226.66891     -11.5504    7.2955148   -1074.9347   -1067.6392 
-   25000          2.5  0.076457461    1270.8966    229.83334   -11.536542    7.3973644   -1075.0366   -1067.6392 
-   25050        2.505  0.076457456    1266.2646    231.90105   -11.533642    7.4639151   -1075.1031   -1067.6392 
-   25100         2.51  0.076457446    1270.2017    233.06025   -11.547509     7.501225   -1075.1405   -1067.6392 
-   25150        2.515   0.07645757    1231.6171    233.15738    -11.56954    7.5043513   -1075.1436   -1067.6392 
-   25200         2.52  0.076457709    1191.0767    231.73714   -11.589225    7.4586397   -1075.0979   -1067.6392 
-   25250        2.525  0.076457772    1193.1019    228.87762   -11.611584     7.366604   -1075.0058   -1067.6392 
-   25300         2.53  0.076457705    1202.8442    225.48075   -11.647482     7.257273   -1074.8965   -1067.6392 
-   25350        2.535  0.076457601    1201.3602    222.49225   -11.687125    7.1610856   -1074.8003   -1067.6392 
-   25400         2.54  0.076457625    1191.7307    220.47028   -11.711225    7.0960072   -1074.7352   -1067.6392 
-   25450        2.545  0.076457676     1184.558     219.7896    -11.72244     7.074099   -1074.7133   -1067.6392 
-   25500         2.55   0.07645769    1209.0131    220.21101   -11.729634    7.0876623   -1074.7269   -1067.6392 
-   25550        2.555  0.076457694    1252.4527    221.39919   -11.740381    7.1259047   -1074.7651   -1067.6392 
-   25600         2.56  0.076457651    1266.8561    223.37443   -11.758317    7.1894793   -1074.8287   -1067.6392 
-   25650        2.565  0.076457702    1260.0162    226.18443   -11.779767    7.2799214   -1074.9192   -1067.6392 
-   25700         2.57  0.076457766    1258.0807    229.46946   -11.803244    7.3856527   -1075.0249   -1067.6392 
-   25750        2.575    0.0764577    1260.0577    231.96891   -11.827028    7.4660992   -1075.1053   -1067.6392 
-   25800         2.58   0.07645766    1263.5682    232.00397   -11.843175    7.4672278   -1075.1065   -1067.6392 
-   25850        2.585  0.076457679    1267.6331    229.22367   -11.852724    7.3777416    -1075.017   -1067.6392 
-   25900         2.59  0.076457667    1273.4873    224.95936   -11.864844    7.2404915   -1074.8797   -1067.6392 
-   25950        2.595  0.076457638    1259.3238    220.69283   -11.875369    7.1031702   -1074.7424   -1067.6392 
-   26000          2.6   0.07645756    1234.4517    217.53504    -11.87838    7.0015342   -1074.6408   -1067.6392 
-   26050        2.605  0.076457531    1223.5843    216.47883   -11.885283     6.967539   -1074.6068   -1067.6392 
-   26100         2.61  0.076457579    1239.4383     217.6799   -11.906525    7.0061965   -1074.6454   -1067.6392 
-   26150        2.615  0.076457676    1254.9755    220.14626     -11.9364    7.0855781   -1074.7248   -1067.6392 
-   26200         2.62  0.076457691    1263.4276    222.78599    -11.96794      7.17054   -1074.8098   -1067.6392 
-   26250        2.625  0.076457661    1290.9982    225.11879   -12.002676    7.2456229   -1074.8849   -1067.6392 
-   26300         2.63  0.076457625    1320.5003    226.53955   -12.032325    7.2913511   -1074.9306   -1067.6392 
-   26350        2.635  0.076457604    1325.6925    226.42099   -12.045972    7.2875353   -1074.9268   -1067.6392 
-   26400         2.64  0.076457635    1323.8314    225.04813   -12.050265    7.2433489   -1074.8826   -1067.6392 
-   26450        2.645  0.076457683    1337.7763    223.39584   -12.056562    7.1901684   -1074.8294   -1067.6392 
-   26500         2.65  0.076457646      1356.26    222.47285   -12.072437    7.1604612   -1074.7997   -1067.6392 
-   26550        2.655  0.076457593    1368.7452    222.81131   -12.102517    7.1713548   -1074.8106   -1067.6392 
-   26600         2.66  0.076457577    1372.4772     224.2612   -12.136283    7.2180208   -1074.8573   -1067.6392 
-   26650        2.665  0.076457669    1353.1116    226.93203    -12.15666    7.3039835   -1074.9432   -1067.6392 
-   26700         2.67   0.07645782    1296.4345    231.54488   -12.162395    7.4524517   -1075.0917   -1067.6392 
-   26750        2.675   0.07645786     1233.171    238.00107    -12.16795    7.6602491   -1075.2995   -1067.6392 
-   26800         2.68    0.0764578    1205.1226    244.60391    -12.18481    7.8727668    -1075.512   -1067.6392 
-   26850        2.685  0.076457751    1203.9449    249.24116   -12.214765    8.0220202   -1075.6613   -1067.6392 
-   26900         2.69  0.076457871     1220.793    250.32595   -12.247789    8.0569351   -1075.6962   -1067.6392 
-   26950        2.695   0.07645797     1250.922    247.65941   -12.281839    7.9711102   -1075.6103   -1067.6392 
-   27000          2.7  0.076457916    1272.2527    242.25891   -12.319204    7.7972911   -1075.4365   -1067.6392 
-   27050        2.705  0.076457909    1260.7801     235.6016    -12.35094    7.5830204   -1075.2223   -1067.6392 
-   27100         2.71  0.076457849    1229.7859    229.49227   -12.367756    7.3863867   -1075.0256   -1067.6392 
-   27150        2.715  0.076457776    1230.1984    225.87326    -12.37385    7.2699062   -1074.9091   -1067.6392 
-   27200         2.72  0.076457788    1256.5205    226.01981   -12.383103    7.2746231   -1074.9139   -1067.6392 
-   27250        2.725  0.076457742     1269.109    229.57592   -12.401772    7.3890791   -1075.0283   -1067.6392 
-   27300         2.73  0.076457757    1278.2216    234.37745    -12.41951    7.5436201   -1075.1829   -1067.6392 
-   27350        2.735  0.076457815    1281.9146    237.72622   -12.426299     7.651403   -1075.2906   -1067.6392 
-   27400         2.74  0.076457895    1266.5327    238.04161   -12.428658    7.6615539   -1075.3008   -1067.6392 
-   27450        2.745  0.076457976    1238.9201    235.37217   -12.441314    7.5756359   -1075.2149   -1067.6392 
-   27500         2.75  0.076457843    1230.4481    230.70667   -12.466737    7.4254733   -1075.0647   -1067.6392 
-   27550        2.755  0.076457656    1236.7255    225.51713   -12.497899    7.2584439   -1074.8977   -1067.6392 
-   27600         2.76   0.07645776      1238.11    221.28548    -12.52521    7.1222449   -1074.7615   -1067.6392 
-   27650        2.765  0.076457889    1218.4037    219.08795   -12.543581    7.0515156   -1074.6907   -1067.6392 
-   27700         2.77  0.076457882    1198.4777    219.33613   -12.554891    7.0595037   -1074.6987   -1067.6392 
-   27750        2.775  0.076457863     1183.089    221.96976   -12.561518     7.144269   -1074.7835   -1067.6392 
-   27800         2.78  0.076457885      1169.37    227.37353   -12.573341    7.3181935   -1074.9574   -1067.6392 
-   27850        2.785  0.076457897    1169.7411    235.91312   -12.602269    7.5930469   -1075.2323   -1067.6392 
-   27900         2.79  0.076457851    1151.3464    246.28711   -12.644365    7.9269419   -1075.5662   -1067.6392 
-   27950        2.795  0.076457843    1106.9771    255.46726   -12.682364    8.2224121   -1075.8616   -1067.6392 
-   28000          2.8  0.076457826    1068.9543    260.54346    -12.70329    8.3857935    -1076.025   -1067.6392 
-   28050        2.805  0.076457783    1046.8631    260.38287   -12.707616    8.3806246   -1076.0199   -1067.6392 
-   28100         2.81  0.076457851    1035.4028    255.75262   -12.701329    8.2315965   -1075.8708   -1067.6392 
-   28150        2.815  0.076457914    1039.8478    248.80323   -12.698053    8.0079252   -1075.6472   -1067.6392 
-   28200         2.82  0.076457945    1077.5288    241.99763   -12.714207    7.7888815   -1075.4281   -1067.6392 
-   28250        2.825  0.076457907    1106.7726     236.8129   -12.748192    7.6220071   -1075.2612   -1067.6392 
-   28300         2.83  0.076457858    1088.3383    233.07492   -12.770565     7.501697   -1075.1409   -1067.6392 
-   28350        2.835  0.076457962    1067.6408     230.2341   -12.762291    7.4102632   -1075.0495   -1067.6392 
-   28400         2.84  0.076458053    1085.7765    228.74782   -12.741859     7.362426   -1075.0017   -1067.6392 
-   28450        2.845  0.076458069    1116.0156    229.35012   -12.732966    7.3818115    -1075.021   -1067.6392 
-   28500         2.85   0.07645799    1140.0561    231.95241   -12.737452    7.4655684   -1075.1048   -1067.6392 
-   28550        2.855  0.076457881    1175.3679    235.63809   -12.744967    7.5841948   -1075.2234   -1067.6392 
-   28600         2.86  0.076457945    1191.5122    239.06582   -12.744692    7.6945191   -1075.3338   -1067.6392 
-   28650        2.865  0.076458033    1165.8181     241.0619   -12.730571    7.7587645    -1075.398   -1067.6392 
-   28700         2.87  0.076458003    1144.2872    241.42924   -12.708938    7.7705875   -1075.4098   -1067.6392 
-   28750        2.875  0.076457916    1156.9296    241.00794    -12.69273    7.7570275   -1075.3963   -1067.6392 
-   28800         2.88  0.076457978    1169.6062    241.01439   -12.691343    7.7572351   -1075.3965   -1067.6392 
-   28850        2.885  0.076458067    1153.2461    242.11608   -12.703125    7.7926941   -1075.4319   -1067.6392 
-   28900         2.89  0.076458128    1137.1648    244.24646   -12.730476    7.8612619   -1075.5005   -1067.6392 
-   28950        2.895  0.076458132    1144.0676    245.87591   -12.765806    7.9137071   -1075.5529   -1067.6392 
-   29000          2.9  0.076458055    1166.7003    244.81325   -12.786467    7.8795045   -1075.5187   -1067.6392 
-   29050        2.905  0.076458115     1201.626    240.80417   -12.786117    7.7504692   -1075.3897   -1067.6392 
-   29100         2.91  0.076458234    1227.2794    235.81398   -12.775018    7.5898561   -1075.2291   -1067.6392 
-   29150        2.915  0.076458217    1233.5955    232.10337   -12.761015     7.470427   -1075.1097   -1067.6392 
-   29200         2.92  0.076458111    1222.4273    231.10647   -12.757278    7.4383412   -1075.0776   -1067.6392 
-   29250        2.925  0.076458074    1212.9521    232.98759   -12.778062    7.4988864   -1075.1381   -1067.6392 
-   29300         2.93  0.076458082    1220.2844    236.56821   -12.814589    7.6141315   -1075.2534   -1067.6392 
-   29350        2.935  0.076458085    1197.6267    240.71244   -12.847172    7.7475166   -1075.3867   -1067.6392 
-   29400         2.94  0.076458174    1166.2296     245.3581   -12.871897    7.8970407   -1075.5363   -1067.6392 
-   29450        2.945    0.0764582    1162.6548    250.15917   -12.892997    8.0515671   -1075.6908   -1067.6392 
-   29500         2.95  0.076458192    1166.7685    253.39653   -12.905195    8.1557639    -1075.795   -1067.6392 
-   29550        2.955  0.076458187    1155.8258    253.69254   -12.906863    8.1652912   -1075.8045   -1067.6392 
-   29600         2.96  0.076458159    1155.2633    251.58259   -12.911192    8.0973809   -1075.7366   -1067.6392 
-   29650        2.965  0.076458142    1187.0841      248.958    -12.92707    8.0129065   -1075.6521   -1067.6392 
-   29700         2.97  0.076458107    1216.9951    247.40312   -12.945328    7.9628616   -1075.6021   -1067.6392 
-   29750        2.975  0.076458054    1194.8857    246.85295   -12.955382    7.9451538   -1075.5844   -1067.6392 
-   29800         2.98  0.076458024    1170.1087    246.10026   -12.960888    7.9209279   -1075.5602   -1067.6392 
-   29850        2.985  0.076458073    1169.1596    244.20885   -12.971119    7.8600515   -1075.4993   -1067.6392 
-   29900         2.99  0.076458181    1160.4286    240.86241   -12.984094    7.7523436   -1075.3916   -1067.6392 
-   29950        2.995  0.076458232    1131.8843    236.46352   -12.994209    7.6107619     -1075.25   -1067.6392 
-   30000            3  0.076458157    1094.5416    232.18947     -13.0017    7.4731984   -1075.1124   -1067.6392 
-   30050        3.005  0.076458011    1065.8494    229.55114   -13.006404    7.3882816   -1075.0275   -1067.6392 
-   30100         3.01  0.076458026    1061.4657    229.77899   -13.012924    7.3956153   -1075.0348   -1067.6392 
-   30150        3.015  0.076458159    1064.4309    232.81858   -13.028261    7.4934467   -1075.1327   -1067.6392 
-   30200         3.02  0.076458266    1064.5403    237.18963   -13.051358    7.6341323   -1075.2734   -1067.6392 
-   30250        3.025  0.076458254     1077.435     241.1768    -13.07564    7.7624624   -1075.4017   -1067.6392 
-   30300         3.03  0.076458129    1120.7955    244.00429   -13.099282    7.8534675   -1075.4927   -1067.6392 
-   30350        3.035  0.076458123    1166.6115    245.76237   -13.120127    7.9100525   -1075.5493   -1067.6392 
-   30400         3.04  0.076458222    1186.7887    246.73143    -13.12997    7.9412425   -1075.5805   -1067.6392 
-   30450        3.045  0.076458192    1210.3729     247.3058   -13.131142    7.9597292    -1075.599   -1067.6392 
-   30500         3.05  0.076458205    1226.7005    247.41892   -13.129466    7.9633701   -1075.6026   -1067.6392 
-   30550        3.055  0.076458239    1218.1054    246.53578   -13.123602    7.9349454   -1075.5742   -1067.6392 
-   30600         3.06  0.076458222    1213.5049    244.89144   -13.119076     7.882021   -1075.5213   -1067.6392 
-   30650        3.065  0.076458209     1197.742    243.51998   -13.124172    7.8378794   -1075.4771   -1067.6392 
-   30700         3.07  0.076458217    1173.0375    243.32265   -13.142559    7.8315283   -1075.4708   -1067.6392 
-   30750        3.075  0.076458232    1174.7744     244.4044   -13.175375    7.8663454   -1075.5056   -1067.6392 
-   30800         3.08  0.076458215    1182.8312    245.99614   -13.218442    7.9175767   -1075.5568   -1067.6392 
-   30850        3.085  0.076458183      1183.66    247.03526   -13.258527    7.9510216   -1075.5903   -1067.6392 
-   30900         3.09  0.076458319     1177.992     247.2078   -13.284596    7.9565748   -1075.5958   -1067.6392 
-   30950        3.095  0.076458373    1176.7211    247.34132   -13.301899    7.9608722   -1075.6001   -1067.6392 
-   31000          3.1  0.076458253    1164.7417    248.53603   -13.327025    7.9993251   -1075.6386   -1067.6392 
-   31050        3.105  0.076458217    1128.9001    250.94808   -13.365858    8.0769586   -1075.7162   -1067.6392 
-   31100         3.11  0.076458294    1092.9077    253.74162   -13.407353    8.1668708   -1075.8061   -1067.6392 
-   31150        3.115  0.076458358    1079.4871    256.46396   -13.445278    8.2544917   -1075.8937   -1067.6392 
-   31200         3.12  0.076458421    1088.7747    259.60213   -13.488098    8.3554961   -1075.9947   -1067.6392 
-   31250        3.125   0.07645843    1133.6001      263.188   -13.540135      8.47091   -1076.1101   -1067.6392 
-   31300         3.13  0.076458393    1192.6693    265.96082   -13.591815    8.5601553   -1076.1994   -1067.6392 
-   31350        3.135  0.076458398    1206.7015    266.41337   -13.631689    8.5747211    -1076.214   -1067.6392 
-   31400         3.14   0.07645845    1184.8303    264.21376   -13.660682    8.5039248   -1076.1432   -1067.6392 
-   31450        3.145   0.07645848    1183.6347    260.39213   -13.689676     8.380923   -1076.0202   -1067.6392 
-   31500         3.15  0.076458598    1199.1745    256.21199   -13.723387    8.2463816   -1075.8856   -1067.6392 
-   31550        3.155  0.076458602    1226.3861    252.38445   -13.753029    8.1231895   -1075.7624   -1067.6392 
-   31600         3.16  0.076458505    1232.7936    249.62393   -13.772372    8.0343401   -1075.6736   -1067.6392 
-   31650        3.165  0.076458472    1194.1646    248.63142    -13.78451    8.0023952   -1075.6416   -1067.6392 
-   31700         3.17  0.076458402    1135.0204    248.67712   -13.784757    8.0038662   -1075.6431   -1067.6392 
-   31750        3.175  0.076458444    1088.5207     248.0804   -13.772118    7.9846602   -1075.6239   -1067.6392 
-   31800         3.18  0.076458483    1079.5555    246.27927   -13.761932    7.9266895   -1075.5659   -1067.6392 
-   31850        3.185  0.076458412    1103.2185     244.3339   -13.766697    7.8640762   -1075.5033   -1067.6392 
-   31900         3.19   0.07645842    1120.0872     243.8787   -13.782801    7.8494252   -1075.4887   -1067.6392 
-   31950        3.195  0.076458479    1119.4512    245.95725   -13.799444    7.9163248   -1075.5556   -1067.6392 
-   32000          3.2   0.07645851    1092.4855    250.30658   -13.803665    8.0563117   -1075.6955   -1067.6392 
-   32050        3.205  0.076458415     1067.424    255.82203   -13.785579    8.2338307   -1075.8731   -1067.6392 
-   32100         3.21  0.076458345    1068.4429    261.44517   -13.748535    8.4148156    -1076.054   -1067.6392 
-   32150        3.215   0.07645841    1080.7046    266.36957   -13.713453    8.5733114   -1076.2125   -1067.6392 
-   32200         3.22  0.076458507    1092.5849    269.83978   -13.708135    8.6850028   -1076.3242   -1067.6392 
-   32250        3.225  0.076458535    1099.8414     270.7057    -13.73358    8.7128731   -1076.3521   -1067.6392 
-   32300         3.23  0.076458534    1114.7135    268.29144   -13.763677    8.6351683   -1076.2744   -1067.6392 
-   32350        3.235  0.076458458    1109.1702    263.87403   -13.783235    8.4929906   -1076.1322   -1067.6392 
-   32400         3.24   0.07645842    1084.0276    259.90176   -13.803644      8.36514   -1076.0044   -1067.6392 
-   32450        3.245  0.076458464    1083.1937    257.32785   -13.835634    8.2822966   -1075.9215   -1067.6392 
-   32500         3.25   0.07645845    1114.4646    255.14878   -13.870961    8.2121616   -1075.8514   -1067.6392 
-   32550        3.255  0.076458381    1152.8289     252.6422   -13.897547    8.1314852   -1075.7707   -1067.6392 
-   32600         3.26  0.076458468     1177.486    250.67802   -13.912211    8.0682668   -1075.7075   -1067.6392 
-   32650        3.265  0.076458565    1185.3078    250.60277   -13.918256    8.0658447   -1075.7051   -1067.6392 
-   32700         3.27  0.076458542    1191.2786     252.7908   -13.926328     8.136268   -1075.7755   -1067.6392 
-   32750        3.275  0.076458529    1180.3288     256.6616   -13.948559    8.2608527   -1075.9001   -1067.6392 
-   32800         3.28  0.076458451    1153.7783    261.08347   -13.985264    8.4031741   -1076.0424   -1067.6392 
-   32850        3.285  0.076458392    1133.2496    264.84942   -14.024763    8.5243841   -1076.1636   -1067.6392 
-   32900         3.29  0.076458438    1115.3658    267.38276   -14.053439    8.6059217   -1076.2452   -1067.6392 
-   32950        3.295  0.076458471     1127.683    269.00733   -14.070131    8.6582097   -1076.2974   -1067.6392 
-   33000          3.3  0.076458479    1149.7773    269.98003   -14.072925    8.6895169   -1076.3287   -1067.6392 
-   33050        3.305  0.076458432    1151.5261    270.25086   -14.062159    8.6982337   -1076.3375   -1067.6392 
-   33100         3.31  0.076458345     1155.116    269.80119   -14.049957    8.6837609    -1076.323   -1067.6392 
-   33150        3.315  0.076458436      1135.61    268.22847   -14.036071    8.6331415   -1076.2724   -1067.6392 
-   33200         3.32  0.076458577     1111.738    265.73519   -14.027508    8.5528932   -1076.1921   -1067.6392 
-   33250        3.325  0.076458535    1116.9245    263.26799   -14.038682    8.4734846   -1076.1127   -1067.6392 
-   33300         3.33  0.076458501    1131.8225    261.47169   -14.068281    8.4156693   -1076.0549   -1067.6392 
-   33350        3.335  0.076458475    1120.8199    260.14815   -14.108099    8.3730701   -1076.0123   -1067.6392 
-   33400         3.34  0.076458435    1094.4035    258.29932   -14.149771    8.3135641   -1075.9528   -1067.6392 
-   33450        3.345  0.076458459    1082.1878    255.19265   -14.184258    8.2135735   -1075.8528   -1067.6392 
-   33500         3.35  0.076458528    1083.2242    251.14433   -14.202792    8.0832751   -1075.7225   -1067.6392 
-   33550        3.355  0.076458529    1103.4532    247.60346   -14.210592    7.9693094   -1075.6085   -1067.6392 
-   33600         3.36  0.076458486    1137.7183    246.24059   -14.222506    7.9254445   -1075.5647   -1067.6392 
-   33650        3.365  0.076458516    1150.4421    247.37214   -14.233399    7.9618644   -1075.6011   -1067.6392 
-   33700         3.37  0.076458507    1143.7496    250.70305   -14.237383    8.0690723   -1075.7083   -1067.6392 
-   33750        3.375  0.076458425    1135.9529    256.43973    -14.24743    8.2537116   -1075.8929   -1067.6392 
-   33800         3.38  0.076458392    1126.2288    264.31662   -14.271937    8.5072354   -1076.1465   -1067.6392 
-   33850        3.385   0.07645848    1105.1309    272.68103   -14.305504    8.7764506   -1076.4157   -1067.6392 
-   33900         3.39  0.076458564    1085.1215     279.2817   -14.345574    8.9888984   -1076.6281   -1067.6392 
-   33950        3.395  0.076458555    1076.9206    282.71636   -14.394902    9.0994454   -1076.7387   -1067.6392 
-   34000          3.4  0.076458512    1086.4333    282.84295   -14.446959      9.10352   -1076.7428   -1067.6392 
-   34050        3.405   0.07645848    1099.4638    280.63434   -14.486843    9.0324339   -1076.6717   -1067.6392 
-   34100         3.41  0.076458382     1093.368    278.40903   -14.515246    8.9608108      -1076.6   -1067.6392 
-   34150        3.415  0.076458423    1088.8094    278.43798   -14.545814    8.9617425    -1076.601   -1067.6392 
-   34200         3.42  0.076458529    1070.3036    280.46333   -14.587151    9.0269298   -1076.6662   -1067.6392 
-   34250        3.425  0.076458454    1052.8089    281.70843   -14.639127    9.0670046   -1076.7062   -1067.6392 
-   34300         3.43  0.076458324    1067.0859    279.60749   -14.693017    8.9993839   -1076.6386   -1067.6392 
-   34350        3.435   0.07645844    1078.4994    274.06548   -14.735218    8.8210102   -1076.4602   -1067.6392 
-   34400         3.44  0.076458576     1065.194    267.45347     -14.7594    8.6081974   -1076.2474   -1067.6392 
-   34450        3.445  0.076458493    1044.6764     262.6287   -14.769981    8.4529085   -1076.0921   -1067.6392 
-   34500         3.45  0.076458493    1031.1327    261.22703   -14.778334    8.4077947    -1076.047   -1067.6392 
-   34550        3.455  0.076458662    1001.3241     263.2628   -14.787349    8.4733177   -1076.1125   -1067.6392 
-   34600         3.46  0.076458744    972.94591    267.72772   -14.797072    8.6170244   -1076.2563   -1067.6392 
-   34650        3.465  0.076458639    990.70544    272.38909   -14.802726    8.7670542   -1076.4063   -1067.6392 
-   34700         3.47    0.0764585    1025.1974    274.74718   -14.798109    8.8429511   -1076.4822   -1067.6392 
-   34750        3.475  0.076458513    1061.0651    274.45565   -14.798547    8.8335681   -1076.4728   -1067.6392 
-   34800         3.48  0.076458471     1123.989    273.19344   -14.824615    8.7929427   -1076.4322   -1067.6392 
-   34850        3.485   0.07645842    1192.2777    272.33238   -14.868829    8.7652289   -1076.4045   -1067.6392 
-   34900         3.49  0.076458595    1219.3889     271.4554    -14.89476    8.7370026   -1076.3762   -1067.6392 
-   34950        3.495  0.076458742    1206.5159    270.21752   -14.898336    8.6971606   -1076.3364   -1067.6392 
-   35000          3.5  0.076458628    1197.9968    269.40678   -14.907691    8.6710664   -1076.3103   -1067.6392 
-   35050        3.505  0.076458539    1199.2614    270.09068   -14.937895    8.6930781   -1076.3323   -1067.6392 
-   35100         3.51  0.076458542    1195.6006    272.66182   -14.979789    8.7758322   -1076.4151   -1067.6392 
-   35150        3.515  0.076458532    1184.1758    276.31503   -15.015192    8.8934136   -1076.5326   -1067.6392 
-   35200         3.52  0.076458506    1177.2232    279.44786    -15.03426    8.9942462   -1076.6335   -1067.6392 
-   35250        3.525  0.076458498     1165.906    281.04835   -15.043888    9.0457593    -1076.685   -1067.6392 
-   35300         3.53  0.076458547    1122.7378    281.23471    -15.05217    9.0517575    -1076.691   -1067.6392 
-   35350        3.535   0.07645859    1089.1258    281.40192   -15.068688    9.0571393   -1076.6964   -1067.6392 
-   35400         3.54  0.076458581    1071.6628    283.20912   -15.098467    9.1153054   -1076.7545   -1067.6392 
-   35450        3.545  0.076458561    1061.0287     286.5938   -15.126471     9.224244   -1076.8635   -1067.6392 
-   35500         3.55  0.076458577    1073.4644    290.07888   -15.144262     9.336414   -1076.9756   -1067.6392 
-   35550        3.555  0.076458498    1108.9235    291.84501   -15.154818    9.3932582   -1077.0325   -1067.6392 
-   35600         3.56  0.076458531    1144.2606    290.86582   -15.170369    9.3617421    -1077.001   -1067.6392 
-   35650        3.565  0.076458588    1167.6046    287.19918   -15.196185    9.2437284    -1076.883   -1067.6392 
-   35700         3.57   0.07645856    1179.6333    282.11602   -15.229568    9.0801229   -1076.7194   -1067.6392 
-   35750        3.575  0.076458589    1168.0753    277.29692   -15.269679    8.9250164   -1076.5642   -1067.6392 
-   35800         3.58  0.076458495    1150.8477    273.36789   -15.307138    8.7985576   -1076.4378   -1067.6392 
-   35850        3.585  0.076458358    1134.8391    270.61841   -15.336424    8.7100634   -1076.3493   -1067.6392 
-   35900         3.59  0.076458438    1131.4083    269.61936   -15.365921    8.6779085   -1076.3171   -1067.6392 
-   35950        3.595  0.076458656    1156.3165    270.44071   -15.401487     8.704344   -1076.3436   -1067.6392 
-   36000          3.6  0.076458662    1183.5929    272.83276   -15.446386    8.7813341   -1076.4206   -1067.6392 
-   36050        3.605  0.076458511    1175.8081    276.36312   -15.497044    8.8949617   -1076.5342   -1067.6392 
-   36100         3.61  0.076458487    1137.1434    280.08603   -15.537522    9.0147862    -1076.654   -1067.6392 
-   36150        3.615  0.076458492    1123.4073     282.9067   -15.557122    9.1055719   -1076.7448   -1067.6392 
-   36200         3.62  0.076458546    1127.9754    284.11149   -15.565186    9.1443489   -1076.7836   -1067.6392 
-   36250        3.625  0.076458599    1122.4255    283.84703   -15.578297    9.1358371   -1076.7751   -1067.6392 
-   36300         3.63   0.07645858     1122.041    283.02913   -15.596263    9.1095122   -1076.7487   -1067.6392 
-   36350        3.635  0.076458589    1127.0768     282.3869   -15.600033    9.0888416   -1076.7281   -1067.6392 
-   36400         3.64   0.07645861    1130.6907    282.23737   -15.584507    9.0840287   -1076.7233   -1067.6392 
-   36450        3.645  0.076458646    1150.3415    282.27709   -15.560741    9.0853074   -1076.7245   -1067.6392 
-   36500         3.65  0.076458621    1161.8202    282.18974   -15.546059    9.0824956   -1076.7217   -1067.6392 
-   36550        3.655  0.076458506     1140.503    282.57893     -15.5606    9.0950221   -1076.7343   -1067.6392 
-   36600         3.66   0.07645853    1126.9511    283.97898   -15.602756    9.1400839   -1076.7793   -1067.6392 
-   36650        3.665  0.076458682    1117.8456    286.05487   -15.646548    9.2068979   -1076.8461   -1067.6392 
-   36700         3.67  0.076458755    1118.3433    288.56573   -15.675811    9.2877121   -1076.9269   -1067.6392 
-   36750        3.675  0.076458745    1135.4181    291.29108   -15.685173    9.3754294   -1077.0147   -1067.6392 
-   36800         3.68  0.076458756    1121.3092     293.8519   -15.677476    9.4578516   -1077.0971   -1067.6392 
-   36850        3.685  0.076458796    1089.7128    296.34944   -15.680319    9.5382369   -1077.1775   -1067.6392 
-   36900         3.69  0.076458813    1078.8527    298.59269   -15.709588    9.6104374   -1077.2497   -1067.6392 
-   36950        3.695  0.076458823    1068.4725    300.08588   -15.752456    9.6584969   -1077.2977   -1067.6392 
-   37000          3.7   0.07645894    1065.6302    300.97074   -15.794642    9.6869768   -1077.3262   -1067.6392 
-   37050        3.705  0.076458928    1060.1083    301.92719   -15.834491    9.7177609    -1077.357   -1067.6392 
-   37100         3.71  0.076458812    1062.0442    303.02051   -15.872538    9.7529504   -1077.3922   -1067.6392 
-   37150        3.715  0.076458776    1077.0906    303.12539   -15.902945     9.756326   -1077.3956   -1067.6392 
-   37200         3.72  0.076458783    1094.3589    300.82035   -15.918455    9.6821365   -1077.3214   -1067.6392 
-   37250        3.725  0.076458796     1106.983    295.78025   -15.917907     9.519917   -1077.1592   -1067.6392 
-   37300         3.73    0.0764587    1117.8928    288.74175   -15.902363    9.2933774   -1076.9326   -1067.6392 
-   37350        3.735  0.076458595     1115.003    281.03285   -15.877976    9.0452603   -1076.6845   -1067.6392 
-   37400         3.74  0.076458589    1067.6392    274.76086   -15.863011    8.8433914   -1076.4826   -1067.6392 
-   37450        3.745  0.076458768    1025.0964    271.80953    -15.86958    8.7484006   -1076.3876   -1067.6392 
-   37500         3.75  0.076458888    1008.1779    272.35831   -15.896126    8.7660636   -1076.4053   -1067.6392 
-   37550        3.755  0.076458753    1006.7337    275.07578   -15.933997    8.8535276   -1076.4928   -1067.6392 
-   37600         3.76   0.07645857    1015.7845    279.29514   -15.983502    8.9893309   -1076.6286   -1067.6392 
-   37650        3.765  0.076458646    1037.2238    285.21821   -16.044625    9.1799695   -1076.8192   -1067.6392 
-   37700         3.77  0.076458804     1064.362    291.89353   -16.093253    9.3948198   -1077.0341   -1067.6392 
-   37750        3.775  0.076458938    1093.2339    297.54927   -16.113154    9.5768541   -1077.2161   -1067.6392 
-   37800         3.78  0.076459003    1111.3525    301.09404   -16.115824    9.6909453   -1077.3302   -1067.6392 
-   37850        3.785  0.076458993    1106.8732    302.49314   -16.121107    9.7359763   -1077.3752   -1067.6392 
-   37900         3.79  0.076458927    1063.9114    302.20192   -16.138918    9.7266034   -1077.3658   -1067.6392 
-   37950        3.795  0.076458914    1026.1339    300.74509   -16.166089     9.679714   -1077.3189   -1067.6392 
-   38000          3.8  0.076458899    1031.7602    298.64261    -16.19177    9.6120443   -1077.2513   -1067.6392 
-   38050        3.805  0.076458867    1069.7247    296.45336   -16.206246    9.5415814   -1077.1808   -1067.6392 
-   38100         3.81  0.076458911    1107.4666     295.0445   -16.217521    9.4962363   -1077.1355   -1067.6392 
-   38150        3.815  0.076458901    1131.7783    294.91865   -16.235949    9.4921858   -1077.1314   -1067.6392 
-   38200         3.82  0.076458864    1148.5656    295.74562   -16.253565    9.5188023    -1077.158   -1067.6392 
-   38250        3.825  0.076458822    1148.7391    297.07753   -16.259815    9.5616709   -1077.2009   -1067.6392 
-   38300         3.83  0.076458755    1156.7033    299.00407   -16.260728     9.623678   -1077.2629   -1067.6392 
-   38350        3.835  0.076458804    1159.1829    301.28024   -16.263754    9.6969383   -1077.3362   -1067.6392 
-   38400         3.84  0.076458983    1147.0294    302.84565   -16.273506    9.7473221   -1077.3866   -1067.6392 
-   38450        3.845  0.076458991    1136.4112    302.27164   -16.282019    9.7288474   -1077.3681   -1067.6392 
-   38500         3.85   0.07645888    1113.9868    298.97061   -16.274402    9.6226012   -1077.2618   -1067.6392 
-   38550        3.855  0.076458691     1101.738    294.06527   -16.251341     9.464719    -1077.104   -1067.6392 
-   38600         3.86  0.076458665    1085.4951    289.46444   -16.218831    9.3166378   -1076.9559   -1067.6392 
-   38650        3.865   0.07645876    1061.2109    287.27235   -16.190308    9.2460835   -1076.8853   -1067.6392 
-   38700         3.87  0.076458765     1055.773    288.81749   -16.176864    9.2958149    -1076.935   -1067.6392 
-   38750        3.875  0.076458766     1051.082    293.80099   -16.177139    9.4562127   -1077.0954   -1067.6392 
-   38800         3.88  0.076458791    1034.9231    300.50343   -16.186889    9.6719362   -1077.3112   -1067.6392 
-   38850        3.885  0.076458765    1027.5343    306.11666   -16.197928    9.8526023   -1077.4918   -1067.6392 
-   38900         3.89  0.076458838    1018.2888    308.22875   -16.207065    9.9205815   -1077.5598   -1067.6392 
-   38950        3.895  0.076458884    1014.4073    306.63445   -16.226798    9.8692679   -1077.5085   -1067.6392 
-   39000          3.9  0.076458788    1003.5264    302.69876   -16.256287    9.7425945   -1077.3818   -1067.6392 
-   39050        3.905  0.076458731    996.07885     298.3808   -16.280659    9.6036175   -1077.2428   -1067.6392 
-   39100         3.91  0.076458769    1027.0513    295.40443   -16.293344    9.5078209   -1077.1471   -1067.6392 
-   39150        3.915  0.076458854    1072.3569    294.24208   -16.298011    9.4704097   -1077.1096   -1067.6392 
-   39200         3.92   0.07645888    1080.7481    294.38216   -16.312666    9.4749184   -1077.1142   -1067.6392 
-   39250        3.925  0.076458798    1074.2137    294.25738    -16.34058    9.4709023   -1077.1101   -1067.6392 
-   39300         3.93  0.076458746    1072.9308    292.45791   -16.371754    9.4129849   -1077.0522   -1067.6392 
-   39350        3.935  0.076458686     1052.258    289.46155    -16.40727    9.3165447   -1076.9558   -1067.6392 
-   39400         3.94  0.076458677    1011.4712    286.99005   -16.441308    9.2369974   -1076.8762   -1067.6392 
-   39450        3.945  0.076458657    968.89107    287.00247    -16.46678    9.2373973   -1076.8766   -1067.6392 
-   39500         3.95  0.076458611    967.37752    290.38424    -16.48508     9.346242   -1076.9855   -1067.6392 
-   39550        3.955  0.076458569    982.34862    295.78407   -16.492955    9.5200397   -1077.1593   -1067.6392 
-   39600         3.96  0.076458595     978.6948    301.01012   -16.490336    9.6882442   -1077.3275   -1067.6392 
-   39650        3.965  0.076458753    981.93177    304.90328   -16.481839    9.8135487   -1077.4528   -1067.6392 
-   39700         3.97  0.076458768     1019.382    308.08081   -16.477585    9.9158201   -1077.5551   -1067.6392 
-   39750        3.975  0.076458612    1051.8152    311.88767   -16.490813    10.038347   -1077.6776   -1067.6392 
-   39800         3.98  0.076458521    1042.8378    316.19618   -16.511509    10.177019   -1077.8163   -1067.6392 
-   39850        3.985  0.076458483     1001.149    319.35878   -16.519321     10.27881    -1077.918   -1067.6392 
-   39900         3.99  0.076458542     973.4915     319.4656   -16.514459    10.282248   -1077.9215   -1067.6392 
-   39950        3.995  0.076458719    972.67572    315.26025    -16.50944    10.146896   -1077.7861   -1067.6392 
-   40000            4  0.076458687    994.49843    307.54177   -16.514066    9.8984707   -1077.5377   -1067.6392 
-   40050        4.005  0.076458609    1020.1483    299.32861   -16.525567    9.6341236   -1077.2734   -1067.6392 
-   40100         4.01  0.076458534    1028.6046    293.95707   -16.536961    9.4612366   -1077.1005   -1067.6392 
-   40150        4.015  0.076458539     1021.124    292.82994    -16.54357     9.424959   -1077.0642   -1067.6392 
-   40200         4.02  0.076458617    1003.8564    295.01881   -16.539479    9.4954094   -1077.1346   -1067.6392 
-   40250        4.025  0.076458708    1006.3834    298.32236   -16.525081    9.6017365    -1077.241   -1067.6392 
-   40300         4.03  0.076458753    1049.8514    300.72691   -16.515775    9.6791289   -1077.3184   -1067.6392 
-   40350        4.035  0.076458712    1095.1887    301.23959   -16.528202    9.6956299   -1077.3349   -1067.6392 
-   40400         4.04   0.07645859    1095.7277    299.27704   -16.553461    9.6324637   -1077.2717   -1067.6392 
-   40450        4.045  0.076458512    1074.8132     294.7824   -16.567973    9.4878003    -1077.127   -1067.6392 
-   40500         4.05  0.076458607    1054.9582    288.94001   -16.563212    9.2997586    -1076.939   -1067.6392 
-   40550        4.055  0.076458679    1033.1657    283.78395   -16.555924    9.1338066    -1076.773   -1067.6392 
-   40600         4.06   0.07645866    1029.0046    281.14635   -16.566778    9.0489136   -1076.6881   -1067.6392 
-   40650        4.065  0.076458604    1026.6036     282.2669   -16.593805    9.0849793   -1076.7242   -1067.6392 
-   40700         4.07  0.076458581    1024.2464    287.64133   -16.619273    9.2579595   -1076.8972   -1067.6392 
-   40750        4.075  0.076458663    1014.2573    296.48178   -16.635414    9.5424961   -1077.1817   -1067.6392 
-   40800         4.08  0.076458634    1003.9119    306.29768   -16.644226    9.8584286   -1077.4977   -1067.6392 
-   40850        4.085  0.076458596    997.14687     313.7758   -16.644922    10.099118   -1077.7384   -1067.6392 
-   40900         4.09  0.076458698    1003.6464    316.62645   -16.638874    10.190868   -1077.8301   -1067.6392 
-   40950        4.095  0.076458737    1009.5074    314.15339   -16.626746    10.111271   -1077.7505   -1067.6392 
-   41000          4.1  0.076458626    990.49508    306.88333   -16.607056     9.877278   -1077.5165   -1067.6392 
-   41050        4.105  0.076458539    1003.9156    296.82556   -16.581033    9.5535609   -1077.1928   -1067.6392 
-   41100         4.11  0.076458624    1025.7889    287.94279   -16.555411    9.2676623   -1076.9069   -1067.6392 
-   41150        4.115  0.076458727    1019.8472    284.75687   -16.545411    9.1651209   -1076.8043   -1067.6392 
-   41200         4.12  0.076458658    1009.1747     288.8934   -16.556045    9.2982584   -1076.9375   -1067.6392 
-   41250        4.125  0.076458476    986.14702    297.74613   -16.573101    9.5831902   -1077.2224   -1067.6392 
-   41300         4.13  0.076458533    970.56183    307.17123   -16.586828    9.8865443   -1077.5258   -1067.6392 
-   41350        4.135  0.076458666    982.32883    313.98696   -16.593184    10.105914   -1077.7451   -1067.6392 
-   41400         4.14  0.076458558    998.00634    316.68471   -16.585096    10.192743    -1077.832   -1067.6392 
-   41450        4.145  0.076458375    988.08432    315.93321   -16.578349    10.168555   -1077.8078   -1067.6392 
-   41500         4.15  0.076458387    968.13272    312.86745   -16.587207    10.069882   -1077.7091   -1067.6392 
-   41550        4.155   0.07645851    962.22331    308.01319    -16.60083    9.9136436   -1077.5529   -1067.6392 
-   41600         4.16  0.076458592    977.28521      302.567    -16.60995    9.7383536   -1077.3776   -1067.6392 
-   41650        4.165  0.076458508    989.72477    297.98726   -16.609001    9.5909514   -1077.2302   -1067.6392 
-   41700         4.17  0.076458343    1002.0807    295.07216   -16.600686    9.4971264   -1077.1364   -1067.6392 
-   41750        4.175  0.076458382    1016.3945    293.91041   -16.584772    9.4597347    -1077.099   -1067.6392 
-   41800         4.18  0.076458495    1009.6321    295.39416   -16.566658    9.5074902   -1077.1467   -1067.6392 
-   41850        4.185  0.076458517    981.99051    300.65179   -16.561637    9.6767113   -1077.3159   -1067.6392 
-   41900         4.19  0.076458508    963.70095    308.76413   -16.575186    9.9378133    -1077.577   -1067.6392 
-   41950        4.195   0.07645848    934.77452    316.95219   -16.596303    10.201352   -1077.8406   -1067.6392 
-   42000          4.2  0.076458508    904.42332    322.22055   -16.611182    10.370919   -1078.0102   -1067.6392 
-   42050        4.205   0.07645857    902.29913    322.33865   -16.615342     10.37472    -1078.014   -1067.6392 
-   42100         4.21  0.076458573    919.95355    316.51673   -16.615481    10.187337   -1077.8266   -1067.6392 
-   42150        4.215  0.076458639    929.08587    305.64828   -16.617453    9.8375273   -1077.4768   -1067.6392 
-   42200         4.22  0.076458638    921.14374    292.41301   -16.622157    9.4115396   -1077.0508   -1067.6392 
-   42250        4.225  0.076458624    918.70221     281.1294   -16.634159    9.0483679   -1076.6876   -1067.6392 
-   42300         4.23  0.076458699    936.43193    275.83201     -16.6517    8.8778674   -1076.5171   -1067.6392 
-   42350        4.235   0.07645883    969.33399    278.31739   -16.669195    8.9578611   -1076.5971   -1067.6392 
-   42400         4.24  0.076458843    1009.9309    287.35916   -16.679204    9.2488775   -1076.8881   -1067.6392 
-   42450        4.245   0.07645864    1036.0019    299.66752   -16.672063    9.6450318   -1077.2843   -1067.6392 
-   42500         4.25  0.076458571    1027.6855    312.04895   -16.657188    10.043538   -1077.6828   -1067.6392 
-   42550        4.255  0.076458623    1015.0072    322.01276   -16.654314    10.364231   -1078.0035   -1067.6392 
-   42600         4.26  0.076458688    1013.2933    327.27486   -16.660339    10.533595   -1078.1728   -1067.6392 
-   42650        4.265  0.076458817    1018.1646    326.73267   -16.660439    10.516145   -1078.1554   -1067.6392 
-   42700         4.27  0.076458894    1010.1919    321.82992    -16.65551    10.358346   -1077.9976   -1067.6392 
-   42750        4.275  0.076458864    1005.0687    315.35709   -16.653726    10.150013   -1077.7892   -1067.6392 
-   42800         4.28  0.076458884    1010.6833     308.9802   -16.655199    9.9447675    -1077.584   -1067.6392 
-   42850        4.285  0.076458814    1016.6151    303.05879   -16.657304    9.7541825   -1077.3934   -1067.6392 
-   42900         4.29  0.076458713    1017.0053    298.08717   -16.662548    9.5941669   -1077.2334   -1067.6392 
-   42950        4.295  0.076458716    1044.7957    294.65223   -16.669187    9.4836106   -1077.1228   -1067.6392 
-   43000          4.3  0.076458705    1100.4358    292.80033   -16.665407    9.4240058   -1077.0632   -1067.6392 
-   43050        4.305  0.076458683    1131.0739    293.34724   -16.656462    9.4416087   -1077.0808   -1067.6392 
-   43100         4.31  0.076458605    1142.3657    296.86691   -16.653769     9.554892   -1077.1941   -1067.6392 
-   43150        4.315  0.076458599    1142.8044    301.19681   -16.655832     9.694253   -1077.3335   -1067.6392 
-   43200         4.32  0.076458671    1131.7209    302.63924   -16.652234    9.7406789   -1077.3799   -1067.6392 
-   43250        4.325   0.07645862     1107.868    299.38237   -16.640553    9.6358538   -1077.2751   -1067.6392 
-   43300         4.33  0.076458564    1086.9877     293.0869   -16.632969    9.4332293   -1077.0725   -1067.6392 
-   43350        4.335  0.076458694    1085.9393    287.23945   -16.637169    9.2450247   -1076.8843   -1067.6392 
-   43400         4.34  0.076458728    1084.4536    284.62782   -16.651022    9.1609673   -1076.8002   -1067.6392 
-   43450        4.345  0.076458737    1071.0304    286.42024   -16.664054    9.2186576   -1076.8579   -1067.6392 
-   43500         4.35   0.07645867    1071.4218    292.14965   -16.663945    9.4030633   -1077.0423   -1067.6392 
-   43550        4.355  0.076458545    1058.5175     299.7894   -16.651551    9.6489546   -1077.2882   -1067.6392 
-   43600         4.36  0.076458522    1017.0691    307.34199   -16.653799    9.8920404   -1077.5313   -1067.6392 
-   43650        4.365   0.07645853    984.06733    313.34684   -16.684092    10.085311   -1077.7245   -1067.6392 
-   43700         4.37  0.076458526    972.47105    317.13488   -16.726591    10.207232   -1077.8465   -1067.6392 
-   43750        4.375  0.076458563    982.95807    319.12477   -16.764918    10.271278   -1077.9105   -1067.6392 
-   43800         4.38  0.076458569    1000.5706    319.98217   -16.791105    10.298874   -1077.9381   -1067.6392 
-   43850        4.385  0.076458604    1012.6091    319.95908   -16.796106    10.298131   -1077.9374   -1067.6392 
-   43900         4.39  0.076458647    1016.6021    319.07693   -16.782232    10.269739    -1077.909   -1067.6392 
-   43950        4.395  0.076458717    1039.7933    317.11992   -16.765953    10.206751    -1077.846   -1067.6392 
-   44000          4.4   0.07645855    1076.1914    313.94493    -16.75837    10.104561   -1077.7438   -1067.6392 
-   44050        4.405  0.076458354    1103.7125    309.85364   -16.755308    9.9728798   -1077.6121   -1067.6392 
-   44100         4.41  0.076458497    1123.4426    305.92806   -16.754699    9.8465319   -1077.4858   -1067.6392 
-   44150        4.415  0.076458707     1128.503    303.80427   -16.759223    9.7781762   -1077.4174   -1067.6392 
-   44200         4.42   0.07645872    1109.8757    305.14407   -16.773282    9.8212987   -1077.4605   -1067.6392 
-   44250        4.425  0.076458604    1077.7556    310.10841   -16.799981    9.9810798   -1077.6203   -1067.6392 
-   44300         4.43  0.076458461    1058.8761    316.28846   -16.829881     10.17999   -1077.8192   -1067.6392 
-   44350        4.435  0.076458508    1050.5707    320.51508   -16.852668    10.316027   -1077.9553   -1067.6392 
-   44400         4.44  0.076458673    1056.8449    320.97804   -16.866357    10.330927   -1077.9702   -1067.6392 
-   44450        4.445  0.076458651    1050.8827    318.14487   -16.875492    10.239739    -1077.879   -1067.6392 
-   44500         4.45  0.076458481     1013.764    314.16723   -16.897045    10.111716   -1077.7509   -1067.6392 
-   44550        4.455  0.076458392     980.5404    310.15036   -16.935928    9.9824299   -1077.6217   -1067.6392 
-   44600         4.46  0.076458504    982.46196    305.57929   -16.974614    9.8353065   -1077.4745   -1067.6392 
-   44650        4.465  0.076458584     999.3409    300.38563   -17.000466    9.6681446   -1077.3074   -1067.6392 
-   44700         4.47  0.076458532    1009.2469    295.28724      -17.008    9.5040491   -1077.1433   -1067.6392 
-   44750        4.475  0.076458496    1041.4242    291.50055   -17.008549    9.3821713   -1077.0214   -1067.6392 
-   44800         4.48  0.076458487     1086.602    289.52839   -17.016148    9.3186959   -1076.9579   -1067.6392 
-   44850        4.485  0.076458613    1103.5806    288.55396   -17.029368     9.287333   -1076.9266   -1067.6392 
-   44900         4.49   0.07645858    1102.8142    287.89912   -17.042093    9.2662566   -1076.9055   -1067.6392 
-   44950        4.495   0.07645852    1106.0548    288.11976   -17.050281     9.273358   -1076.9126   -1067.6392 
-   45000          4.5  0.076458412    1109.2471    290.73864   -17.064227    9.3576488   -1076.9969   -1067.6392 
-   45050        4.505  0.076458467    1081.3367    296.40828   -17.091233    9.5401305   -1077.1794   -1067.6392 
-   45100         4.51  0.076458612    1061.7915     304.1106   -17.120168    9.7880355   -1077.4273   -1067.6392 
-   45150        4.515  0.076458508    1075.8664    312.21278   -17.139278    10.048811    -1077.688   -1067.6392 
-   45200         4.52  0.076458381    1086.9758     319.4826   -17.149932    10.282795    -1077.922   -1067.6392 
-   45250        4.525  0.076458463    1081.4821    325.45586   -17.161699     10.47505   -1078.1143   -1067.6392 
-   45300         4.53  0.076458584     1102.657    330.33928   -17.184503    10.632226   -1078.2715   -1067.6392 
-   45350        4.535  0.076458507    1115.9422    333.72518   -17.208225    10.741204   -1078.3804   -1067.6392 
-   45400         4.54  0.076458398    1094.6076    334.77591   -17.228637    10.775023   -1078.4143   -1067.6392 
-   45450        4.545  0.076458455    1089.9234    332.91387   -17.252893    10.715091   -1078.3543   -1067.6392 
-   45500         4.55  0.076458651    1088.2901    328.25855   -17.279739    10.565256   -1078.2045   -1067.6392 
-   45550        4.555  0.076458679    1067.4543    322.55465   -17.319717    10.381672   -1078.0209   -1067.6392 
-   45600         4.56  0.076458491    1051.2478     317.7723   -17.374362    10.227748    -1077.867   -1067.6392 
-   45650        4.565  0.076458315    1034.4257    314.73532   -17.430482    10.130001   -1077.7692   -1067.6392 
-   45700         4.57  0.076458379     1013.128    312.65325   -17.476583    10.062987   -1077.7022   -1067.6392 
-   45750        4.575  0.076458582    1006.4499    309.50085   -17.496142    9.9615252   -1077.6008   -1067.6392 
-   45800         4.58   0.07645865    1024.4651    304.73909    -17.49261    9.8082641   -1077.4475   -1067.6392 
-   45850        4.585  0.076458631    1046.9622    300.08416   -17.492695    9.6584417   -1077.2977   -1067.6392 
-   45900         4.59  0.076458586    1042.5796    296.72782    -17.49113    9.5504152   -1077.1896   -1067.6392 
-   45950        4.595  0.076458607    1008.0854    295.42286    -17.47404     9.508414   -1077.1476   -1067.6392 
-   46000          4.6   0.07645866    1008.1817     297.6509   -17.457674    9.5801252   -1077.2194   -1067.6392 
-   46050        4.605  0.076458648    1055.0177    303.82712   -17.454258    9.7789116   -1077.4181   -1067.6392 
-   46100         4.61  0.076458681    1067.8096    312.06106   -17.459314    10.043927   -1077.6832   -1067.6392 
-   46150        4.615  0.076458697    1032.3327    319.35809   -17.472054    10.278788    -1077.918   -1067.6392 
-   46200         4.62  0.076458669    1011.4049    323.68987   -17.497176     10.41821   -1078.0574   -1067.6392 
-   46250        4.625  0.076458694    1013.1694    324.55935   -17.524643    10.446195   -1078.0854   -1067.6392 
-   46300         4.63  0.076458699    1019.9594    322.92316   -17.537516    10.393533   -1078.0328   -1067.6392 
-   46350        4.635  0.076458638     1019.574    321.37933    -17.53535    10.343843   -1077.9831   -1067.6392 
-   46400         4.64  0.076458549    1012.1208     322.2852   -17.529784    10.372999   -1078.0122   -1067.6392 
-   46450        4.645  0.076458548    1009.7285    324.98438    -17.51749    10.459874   -1078.0991   -1067.6392 
-   46500         4.65  0.076458739    1028.6359    327.73895   -17.495382    10.548533   -1078.1878   -1067.6392 
-   46550        4.655  0.076458848    1054.5382    329.99374   -17.486615    10.621105   -1078.2603   -1067.6392 
-   46600         4.66  0.076458871    1059.0432    330.41234   -17.496838    10.634578   -1078.2738   -1067.6392 
-   46650        4.665  0.076458903    1042.6963    327.41225   -17.503279    10.538018   -1078.1773   -1067.6392 
-   46700         4.67  0.076458964    1022.4908    322.64011    -17.50695    10.384422   -1078.0237   -1067.6392 
-   46750        4.675  0.076458954    994.76603    319.77739    -17.52877    10.292284   -1077.9315   -1067.6392 
-   46800         4.68  0.076458851    984.77354    320.04823   -17.564766    10.301001   -1077.9402   -1067.6392 
-   46850        4.685  0.076458817    982.80807    322.12061    -17.59199    10.367702   -1078.0069   -1067.6392 
-   46900         4.69  0.076458814    979.08705    324.60632   -17.607769    10.447706   -1078.0869   -1067.6392 
-   46950        4.695  0.076458855    991.35981    325.87675   -17.625638    10.488596   -1078.1278   -1067.6392 
-   47000          4.7  0.076459013    990.03823    324.25249   -17.644352    10.436318   -1078.0756   -1067.6392 
-   47050        4.705  0.076459109    971.57257    320.13246   -17.664176    10.303712   -1077.9429   -1067.6392 
-   47100         4.71  0.076459008    942.51677    315.82868   -17.695488    10.165191   -1077.8044   -1067.6392 
-   47150        4.715  0.076458834    914.38458    312.92259   -17.729828    10.071656   -1077.7109   -1067.6392 
-   47200         4.72  0.076458733    915.09427    311.73756   -17.757168    10.033515   -1077.6727   -1067.6392 
-   47250        4.725  0.076458745    929.51292    311.72739   -17.778102    10.033188   -1077.6724   -1067.6392 
-   47300         4.73  0.076458807    924.69906     311.5334   -17.787073    10.026944   -1077.6662   -1067.6392 
-   47350        4.735  0.076458753    911.78727    310.21898   -17.784392    9.9846387   -1077.6239   -1067.6392 
-   47400         4.74  0.076458811    927.84413    308.28881   -17.783399    9.9225147   -1077.5617   -1067.6392 
-   47450        4.745  0.076458948    980.47197    307.41202   -17.799967    9.8942944   -1077.5335   -1067.6392 
-   47500         4.75  0.076458921    1017.4095    308.92974   -17.837931    9.9431434   -1077.5824   -1067.6392 
-   47550        4.755  0.076458813    1013.2842    313.10487   -17.889197    10.077523   -1077.7168   -1067.6392 
-   47600         4.76  0.076458768    999.59926    319.59121    -17.94301    10.286291   -1077.9255   -1067.6392 
-   47650        4.765   0.07645894    987.28899    327.28821   -17.990152    10.534025   -1078.1733   -1067.6392 
-   47700         4.77  0.076459039     970.5822    333.98868   -18.025704    10.749685   -1078.3889   -1067.6392 
-   47750        4.775  0.076458976    960.77569     337.1295   -18.039516    10.850774     -1078.49   -1067.6392 
-   47800         4.78  0.076458945    970.90315    335.79522   -18.031317     10.80783   -1078.4471   -1067.6392 
-   47850        4.785   0.07645907    982.20263    331.08028   -18.021902    10.656076   -1078.2953   -1067.6392 
-   47900         4.79  0.076459119    990.67784    324.66683   -18.027289    10.449654   -1078.0889   -1067.6392 
-   47950        4.795  0.076459083    998.43821    318.73987    -18.04994     10.25889   -1077.8981   -1067.6392 
-   48000          4.8  0.076459069    1008.9151    315.53792   -18.077243    10.155833   -1077.7951   -1067.6392 
-   48050        4.805  0.076458972    1028.1309    316.51509   -18.096678    10.187284   -1077.8265   -1067.6392 
-   48100         4.81  0.076458972    1046.4248     321.4715    -18.10541     10.34681    -1077.986   -1067.6392 
-   48150        4.815  0.076458847    1072.5091     328.3071   -18.108273    10.566819   -1078.2061   -1067.6392 
-   48200         4.82  0.076458729    1115.3266    334.27433   -18.108253    10.758879   -1078.3981   -1067.6392 
-   48250        4.825  0.076458863    1132.7705     338.0335   -18.108395    10.879871   -1078.5191   -1067.6392 
-   48300         4.83  0.076458983    1104.4857    340.31669   -18.122648    10.953357   -1078.5926   -1067.6392 
-   48350        4.835  0.076458942    1068.6895    341.52058   -18.147861    10.992105   -1078.6313   -1067.6392 
-   48400         4.84  0.076458895    1050.2826    340.59905   -18.165876    10.962445   -1078.6017   -1067.6392 
-   48450        4.845  0.076458979     1048.172    336.60118   -18.175839     10.83377    -1078.473   -1067.6392 
-   48500         4.85  0.076458957    1026.5586    330.00847   -18.186406    10.621579   -1078.2608   -1067.6392 
-   48550        4.855  0.076458886    999.91162    322.83938   -18.201023    10.390836   -1078.0301   -1067.6392 
-   48600         4.86  0.076458961    989.90718    317.46387   -18.226455    10.217821   -1077.8571   -1067.6392 
-   48650        4.865  0.076459015    982.96635    315.18649   -18.260376    10.144522   -1077.7838   -1067.6392 
-   48700         4.87  0.076458922    987.30339    316.51586   -18.291398    10.187309   -1077.8265   -1067.6392 
-   48750        4.875  0.076458754    1001.7173    321.20925   -18.314994    10.338369   -1077.9776   -1067.6392 
-   48800         4.88   0.07645878    1018.8788    327.87563   -18.327226    10.552932   -1078.1922   -1067.6392 
-   48850        4.885  0.076458771    1034.4957    334.62729   -18.332453    10.770239   -1078.4095   -1067.6392 
-   48900         4.89  0.076458899    1028.6393    339.07218   -18.341739    10.913301   -1078.5525   -1067.6392 
-   48950        4.895  0.076459103    1007.6856    338.61189   -18.356096    10.898487   -1078.5377   -1067.6392 
-   49000          4.9  0.076459192    999.24745    332.23323   -18.365334    10.693184   -1078.3324   -1067.6392 
-   49050        4.905  0.076459086    996.76706    322.52584   -18.367263    10.380744     -1078.02   -1067.6392 
-   49100         4.91  0.076459029    995.85019    315.08451   -18.370824     10.14124   -1077.7805   -1067.6392 
-   49150        4.915  0.076459032    983.16555    314.29119   -18.382926    10.115706   -1077.7549   -1067.6392 
-   49200         4.92  0.076459075     965.8709    319.65382   -18.396231    10.288306   -1077.9275   -1067.6392 
-   49250        4.925  0.076459124    962.09918    328.07092   -18.405747    10.559217   -1078.1984   -1067.6392 
-   49300         4.93  0.076459019      986.327    337.01122   -18.409264    10.846968   -1078.4862   -1067.6392 
-   49350        4.935  0.076458927      1004.57    345.36436   -18.407413     11.11582   -1078.7551   -1067.6392 
-   49400         4.94  0.076458977    993.98483    352.63606    -18.40944    11.349865   -1078.9891   -1067.6392 
-   49450        4.945  0.076459082    991.26185    357.60801   -18.416364    11.509891   -1079.1491   -1067.6392 
-   49500         4.95  0.076459093    1024.0819    359.05103   -18.425791    11.556336   -1079.1956   -1067.6392 
-   49550        4.955  0.076458927    1033.8368    356.67554   -18.441932    11.479879   -1079.1191   -1067.6392 
-   49600         4.96  0.076458838    1019.5756    350.49667   -18.455292    11.281007   -1078.9202   -1067.6392 
-   49650        4.965  0.076458925    1015.2811     341.2581    -18.44834    10.983657   -1078.6229   -1067.6392 
-   49700         4.97  0.076458904    1000.5326    331.64361   -18.423481    10.674207   -1078.3134   -1067.6392 
-   49750        4.975  0.076458763    997.47426    325.30523   -18.400499    10.470201   -1078.1094   -1067.6392 
-   49800         4.98  0.076458774    1001.6165     323.8013   -18.387438    10.421796    -1078.061   -1067.6392 
-   49850        4.985  0.076458923    1003.6919    325.43465   -18.371483    10.474367   -1078.1136   -1067.6392 
-   49900         4.99  0.076458997    1014.0371    327.90126   -18.352198    10.553757    -1078.193   -1067.6392 
-   49950        4.995  0.076458983    1024.0345    329.92754   -18.340929    10.618974   -1078.2582   -1067.6392 
-   50000            5  0.076458894    1024.5951    330.62163   -18.327421    10.641314   -1078.2805   -1067.6392 
-Loop time of 104.807 on 4 procs for 50000 steps with 250 atoms
-
-Performance: 4.122 ns/day, 5.823 hours/ns, 477.068 timesteps/s
-98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 16.436     | 16.633     | 16.862     |   4.5 | 15.87
-Neigh   | 0.16699    | 0.17008    | 0.17166    |   0.4 |  0.16
-Comm    | 4.1416     | 4.3331     | 4.5047     |   7.9 |  4.13
-Output  | 10.767     | 11.845     | 12.706     |  20.7 | 11.30
-Modify  | 70.815     | 71.648     | 72.683     |   8.2 | 68.36
-Other   |            | 0.1775     |            |       |  0.17
-
-Nlocal:    62.5 ave 65 max 60 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Nghost:    757.75 ave 776 max 743 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-Neighs:    1932.75 ave 2015 max 1844 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-FullNghs:  3865.5 ave 4024 max 3710 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-
-Total # of neighbors = 15462
-Ave neighs/atom = 61.848
-Neighbor list builds = 612
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:01:45
diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1
deleted file mode 100644
index ee1e71131e..0000000000
--- a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1
+++ /dev/null
@@ -1,161 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-# bcc iron in a 3d periodic box
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	bcc 2.8665
-Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
-  1 by 1 by 1 MPI processor grid
-create_atoms 	1 box
-Created 250 atoms
-  create_atoms CPU = 0.0527296 secs
-
-# setting mass, mag. moments, and interactions for bcc iron
-
-mass		1 55.845
-set 		group all spin 2.2 -1.0 0.0 0.0
-  250 settings made for spin
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
-pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
-pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
-fix_modify 	1 energy yes
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magx      equal c_out_mag[1]
-variable 	magy      equal c_out_mag[2]
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
-thermo          50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		2000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.77337
-  ghost atom cutoff = 5.77337
-  binsize = 2.88668, bins = 5 5 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
-Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
-       0            0           -1            0            0            1            0    -55.58269   -1125.5827    -1122.364 
-      50        0.005           -1            0            0            1            0   -55.581417   -1125.4672    -1122.364 
-     100         0.01           -1            0            0            1            0   -55.577759   -1125.1389    -1122.364 
-     150        0.015           -1            0            0            1            0    -55.57219   -1124.6538    -1122.364 
-     200         0.02           -1            0            0            1            0   -55.565438    -1124.099    -1122.364 
-     250        0.025           -1            0            0            1            0   -55.558379   -1123.5779    -1122.364 
-     300         0.03           -1            0            0            1            0   -55.551886   -1123.1862    -1122.364 
-     350        0.035           -1            0            0            1            0   -55.546675   -1122.9858    -1122.364 
-     400         0.04           -1            0            0            1            0   -55.543187   -1122.9869    -1122.364 
-     450        0.045           -1            0            0            1            0    -55.54154   -1123.1498    -1122.364 
-     500         0.05           -1            0            0            1            0   -55.541574   -1123.4037    -1122.364 
-     550        0.055           -1            0            0            1            0   -55.542941    -1123.672    -1122.364 
-     600         0.06           -1            0            0            1            0   -55.545209   -1123.8931    -1122.364 
-     650        0.065           -1            0            0            1            0   -55.547951   -1124.0315    -1122.364 
-     700         0.07           -1            0            0            1            0   -55.550801   -1124.0798    -1122.364 
-     750        0.075           -1            0            0            1            0   -55.553483   -1124.0546    -1122.364 
-     800         0.08           -1            0            0            1            0   -55.555816   -1123.9877    -1122.364 
-     850        0.085           -1            0            0            1            0   -55.557706    -1123.916    -1122.364 
-     900         0.09           -1            0            0            1            0    -55.55913   -1123.8714    -1122.364 
-     950        0.095           -1            0            0            1            0   -55.560111   -1123.8726    -1122.364 
-    1000          0.1           -1            0            0            1            0   -55.560705   -1123.9215    -1122.364 
-    1050        0.105           -1            0            0            1            0   -55.560979   -1124.0049    -1122.364 
-    1100         0.11           -1            0            0            1            0   -55.561005   -1124.0998    -1122.364 
-    1150        0.115           -1            0            0            1            0   -55.560847   -1124.1802    -1122.364 
-    1200         0.12           -1            0            0            1            0   -55.560562   -1124.2247    -1122.364 
-    1250        0.125           -1            0            0            1            0   -55.560199   -1124.2224    -1122.364 
-    1300         0.13           -1            0            0            1            0   -55.559804   -1124.1752    -1122.364 
-    1350        0.135           -1            0            0            1            0   -55.559416   -1124.0977    -1122.364 
-    1400         0.14           -1            0            0            1            0   -55.559073   -1124.0124    -1122.364 
-    1450        0.145           -1            0            0            1            0   -55.558803   -1123.9437    -1122.364 
-    1500         0.15           -1            0            0            1            0   -55.558617   -1123.9107    -1122.364 
-    1550        0.155           -1            0            0            1            0   -55.558503   -1123.9224    -1122.364 
-    1600         0.16           -1            0            0            1            0   -55.558425   -1123.9749    -1122.364 
-    1650        0.165           -1            0            0            1            0   -55.558323   -1124.0529    -1122.364 
-    1700         0.17           -1            0            0            1            0   -55.558122   -1124.1331    -1122.364 
-    1750        0.175           -1            0            0            1            0   -55.557751   -1124.1899    -1122.364 
-    1800         0.18           -1            0            0            1            0   -55.557157   -1124.2023    -1122.364 
-    1850        0.185           -1            0            0            1            0   -55.556326   -1124.1592    -1122.364 
-    1900         0.19           -1            0            0            1            0   -55.555301   -1124.0633    -1122.364 
-    1950        0.195           -1            0            0            1            0   -55.554178   -1123.9313    -1122.364 
-    2000          0.2           -1            0            0            1            0   -55.553099   -1123.7904    -1122.364 
-Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms
-
-Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s
-99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 60.584     | 60.584     | 60.584     |   0.0 | 23.85
-Neigh   | 0.34793    | 0.34793    | 0.34793    |   0.0 |  0.14
-Comm    | 1.9994     | 1.9994     | 1.9994     |   0.0 |  0.79
-Output  | 126.24     | 126.24     | 126.24     |   0.0 | 49.69
-Modify  | 64.475     | 64.475     | 64.475     |   0.0 | 25.38
-Other   |            | 0.4024     |            |       |  0.16
-
-Nlocal:    250 ave 250 max 250 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1419 ave 1419 max 1419 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    7878 ave 7878 max 7878 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  15756 ave 15756 max 15756 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 15756
-Ave neighs/atom = 63.024
-Neighbor list builds = 12
-Dangerous builds = 0
-# min_style 	spin
-# min_modify	alpha_damp 1.0 discrete_factor 10
-# minimize 	1.0e-16 1.0e-16 10000 10000
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:04:16
diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel
index caa1c940ae..1d62188d8f 100644
--- a/examples/SPIN/nickel/in.spin.nickel
+++ b/examples/SPIN/nickel/in.spin.nickel
@@ -1,58 +1,57 @@
 # fcc nickel in a 3d periodic box
 
 clear 
-units 		metal
-atom_style 	spin
+units           metal
+atom_style      spin
 
-dimension 	3
-boundary 	p p p
+dimension       3
+boundary        p p p
 
 # necessary for the serial algorithm (sametag)
-atom_modify 	map array 
+atom_modify     map array 
 
-lattice 	fcc 3.524
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-create_atoms 	1 box
+lattice         fcc 3.524
+region          box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box      1 box
+create_atoms    1 box
 
 # setting mass, mag. moments, and interactions for cobalt
 
-mass		1 58.69
+mass            1 58.69
 
-set 		group all spin/random 31 0.63
-#set 		group all spin 0.63 0.0 0.0 1.0 
-velocity 	all create 100 4928459 rot yes dist gaussian
+set             group all spin/random 31 0.63
+#set            group all spin 0.63 0.0 0.0 1.0 
+velocity        all create 100 4928459 rot yes dist gaussian
 
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Ni99.eam.alloy Ni
-pair_coeff 	* * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff      * * eam/alloy Ni99.eam.alloy Ni
+pair_coeff      * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
 
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
+neighbor        0.1 bin
+neigh_modify    every 10 check yes delay 20
 
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
+fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix             2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice moving
-timestep	0.0001
+fix             3 all nve/spin lattice moving
+timestep        0.0001
 
 # compute and output options
 
-compute 	out_mag    all spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
+compute         out_mag    all spin
+compute         out_pe     all pe
+compute         out_ke     all ke
+compute         out_temp   all temp
 
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
+variable        magz      equal c_out_mag[3]
+variable        magnorm   equal c_out_mag[4]
+variable        emag      equal c_out_mag[5]
+variable        tmag      equal c_out_mag[6]
 
 thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
 thermo          50
 
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
-
-run 		2000
+compute         outsp all property/atom spx spy spz sp fmx fmy fmz
+dump            1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
+run             1000
diff --git a/examples/SPIN/nickel/in.spin.nickel_cubic b/examples/SPIN/nickel/in.spin.nickel_cubic
index 76ea23689a..1ae069a64f 100644
--- a/examples/SPIN/nickel/in.spin.nickel_cubic
+++ b/examples/SPIN/nickel/in.spin.nickel_cubic
@@ -54,7 +54,7 @@ thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
-run 		2000
+run 		1000
 
diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1
new file mode 100644
index 0000000000..7871d82ae9
--- /dev/null
+++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1
@@ -0,0 +1,136 @@
+LAMMPS (30 Oct 2019)
+# fcc nickel in a 3d periodic box
+
+clear
+units           metal
+atom_style      spin
+
+dimension       3
+boundary        p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify     map array
+
+lattice         fcc 3.524
+Lattice spacing in x,y,z = 3.524 3.524 3.524
+region          box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box      1 box
+Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 500 atoms
+  create_atoms CPU = 0.000484943 secs
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass            1 58.69
+
+set             group all spin/random 31 0.63
+  500 settings made for spin/random
+#set            group all spin 0.63 0.0 0.0 1.0
+velocity        all create 100 4928459 rot yes dist gaussian
+
+pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff      * * eam/alloy Ni99.eam.alloy Ni
+pair_coeff      * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+
+neighbor        0.1 bin
+neigh_modify    every 10 check yes delay 20
+
+fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix             2 all langevin/spin 0.0 0.0 21
+
+fix             3 all nve/spin lattice moving
+timestep        0.0001
+
+# compute and output options
+
+compute         out_mag    all spin
+compute         out_pe     all pe
+compute         out_ke     all ke
+compute         out_temp   all temp
+
+variable        magz      equal c_out_mag[3]
+variable        magnorm   equal c_out_mag[4]
+variable        emag      equal c_out_mag[5]
+variable        tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
+thermo          50
+
+compute         outsp all property/atom spx spy spz sp fmx fmy fmz
+dump            1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run             1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.90375
+  ghost atom cutoff = 5.90375
+  binsize = 2.95187, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
+Step Time v_magnorm v_emag Temp v_tmag TotEng 
+       0            0  0.028733803   0.40997576    100.03408   -4775.0671   -2218.3068 
+      50        0.005  0.028733807  0.070491717    101.47879   -28153.519   -2218.1371 
+     100         0.01  0.028733815  -0.70937134     101.7311    2925.8177   -2217.7471 
+     150        0.015  0.028733823    -1.853981     99.63039    1197.9339   -2217.1748 
+     200         0.02  0.028733828   -3.2679239    94.850105    741.17431   -2216.4678 
+     250        0.025  0.028733824    -4.863967    88.444584    550.36979   -2215.6698 
+     300         0.03  0.028733807   -6.5763457    82.689581    449.78321   -2214.8136 
+     350        0.035  0.028733783   -8.3489158    80.108798    384.32228   -2213.9273 
+     400         0.04  0.028733763   -10.120216    82.374947    335.01545   -2213.0417 
+     450        0.045  0.028733755   -11.828932    89.814597    296.88965   -2212.1873 
+     500         0.05  0.028733762   -13.423712    101.39613    267.51686     -2211.39 
+     550        0.055  0.028733783   -14.866724    115.07399    244.96012   -2210.6684 
+     600         0.06  0.028733801   -16.135279    128.57849    229.33327   -2210.0342 
+     650        0.065  0.028733804   -17.222838    140.22402    220.05718   -2209.4904 
+     700         0.07  0.028733795   -18.154813    149.61295    212.95678   -2209.0244 
+     750        0.075  0.028733781   -18.996903     157.5814    206.41327   -2208.6034 
+     800         0.08  0.028733768   -19.804249    164.92075    203.88977   -2208.1997 
+     850        0.085  0.028733752   -20.579151    171.67278    203.42363   -2207.8122 
+     900         0.09  0.028733728   -21.294277    177.67238    199.84817   -2207.4547 
+     950        0.095  0.028733715   -21.943945     183.2621     194.9614   -2207.1298 
+    1000          0.1   0.02873374   -22.551277    188.99284    191.59796   -2206.8262 
+Loop time of 4.30614 on 1 procs for 1000 steps with 500 atoms
+
+Performance: 2.006 ns/day, 11.961 hours/ns, 232.227 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.038      | 2.038      | 2.038      |   0.0 | 47.33
+Neigh   | 0.01566    | 0.01566    | 0.01566    |   0.0 |  0.36
+Comm    | 0.032802   | 0.032802   | 0.032802   |   0.0 |  0.76
+Output  | 0.014146   | 0.014146   | 0.014146   |   0.0 |  0.33
+Modify  | 2.2003     | 2.2003     | 2.2003     |   0.0 | 51.10
+Other   |            | 0.005288   |            |       |  0.12
+
+Nlocal:    500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1956 ave 1956 max 1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    19504 ave 19504 max 19504 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  39008 ave 39008 max 39008 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 39008
+Ave neighs/atom = 78.016
+Neighbor list builds = 9
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04
diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4
new file mode 100644
index 0000000000..638ab5e635
--- /dev/null
+++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4
@@ -0,0 +1,136 @@
+LAMMPS (30 Oct 2019)
+# fcc nickel in a 3d periodic box
+
+clear
+units           metal
+atom_style      spin
+
+dimension       3
+boundary        p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify     map array
+
+lattice         fcc 3.524
+Lattice spacing in x,y,z = 3.524 3.524 3.524
+region          box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box      1 box
+Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 500 atoms
+  create_atoms CPU = 0.000733852 secs
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass            1 58.69
+
+set             group all spin/random 31 0.63
+  500 settings made for spin/random
+#set            group all spin 0.63 0.0 0.0 1.0
+velocity        all create 100 4928459 rot yes dist gaussian
+
+pair_style      hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff      * * eam/alloy Ni99.eam.alloy Ni
+pair_coeff      * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+
+neighbor        0.1 bin
+neigh_modify    every 10 check yes delay 20
+
+fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix             2 all langevin/spin 0.0 0.0 21
+
+fix             3 all nve/spin lattice moving
+timestep        0.0001
+
+# compute and output options
+
+compute         out_mag    all spin
+compute         out_pe     all pe
+compute         out_ke     all ke
+compute         out_temp   all temp
+
+variable        magz      equal c_out_mag[3]
+variable        magnorm   equal c_out_mag[4]
+variable        emag      equal c_out_mag[5]
+variable        tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
+thermo          50
+
+compute         outsp all property/atom spx spy spz sp fmx fmy fmz
+dump            1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run             1000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.90375
+  ghost atom cutoff = 5.90375
+  binsize = 2.95187, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
+Step Time v_magnorm v_emag Temp v_tmag TotEng 
+       0            0  0.028733803   0.40997576    100.03408   -4775.0671   -2218.1018 
+      50        0.005  0.028733805   0.25324083    98.741633   -7863.8744   -2218.1018 
+     100         0.01  0.028733812  -0.37320751    97.073875    5622.1863   -2218.1018 
+     150        0.015  0.028733819   -1.3971549    94.073447    1625.0258   -2218.1018 
+     200         0.02  0.028733825   -2.7238372    89.419944    919.37601   -2218.1018 
+     250        0.025  0.028733829   -4.2684428     84.07494    652.18375   -2218.1018 
+     300         0.03  0.028733824   -5.9636712     80.06368    512.89077   -2218.1018 
+     350        0.035   0.02873381   -7.7386326    79.366702    422.24864   -2218.1018 
+     400         0.04  0.028733802   -9.5148059    83.052751    357.60379   -2218.1018 
+     450        0.045  0.028733806   -11.234935    91.282747    310.87776   -2218.1018 
+     500         0.05   0.02873381   -12.875184    103.49836     275.0224   -2218.1018 
+     550        0.055  0.028733808   -14.413473    118.16526    247.85208   -2218.1018 
+     600         0.06  0.028733803   -15.812466    132.83837    230.67903   -2218.1018 
+     650        0.065  0.028733808   -17.061311    145.41049    222.19476   -2218.1018 
+     700         0.07  0.028733818   -18.181903    154.83414    219.42933   -2218.1018 
+     750        0.075  0.028733823   -19.176259    160.58645    218.45231   -2218.1018 
+     800         0.08  0.028733825   -20.035157    163.02829    214.86596   -2218.1018 
+     850        0.085  0.028733825   -20.806548     164.4197    209.86881   -2218.1018 
+     900         0.09  0.028733829   -21.571419     167.8571    205.79849   -2218.1018 
+     950        0.095  0.028733825   -22.365879    175.00875    201.33088   -2218.1018 
+    1000          0.1  0.028733821   -23.133464    184.68305    195.52912   -2218.1018 
+Loop time of 2.47211 on 4 procs for 1000 steps with 500 atoms
+
+Performance: 3.495 ns/day, 6.867 hours/ns, 404.513 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.5549     | 0.56708    | 0.58627    |   1.6 | 22.94
+Neigh   | 0.0039728  | 0.0041007  | 0.0042598  |   0.2 |  0.17
+Comm    | 0.087296   | 0.10802    | 0.11917    |   3.8 |  4.37
+Output  | 0.0046923  | 0.0047188  | 0.0047917  |   0.1 |  0.19
+Modify  | 1.7832     | 1.7862     | 1.7879     |   0.1 | 72.25
+Other   |            | 0.002016   |            |       |  0.08
+
+Nlocal:    125 ave 139 max 112 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost:    1099 ave 1112 max 1085 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+Neighs:    4876 ave 5386 max 4426 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+FullNghs:  9752 ave 10845 max 8737 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 39008
+Ave neighs/atom = 78.016
+Neighbor list builds = 9
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:02
diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1
similarity index 54%
rename from examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1
rename to examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1
index 425572dedf..4f3b94df53 100644
--- a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1
+++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1
@@ -1,9 +1,7 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
+LAMMPS (30 Oct 2019)
 # fcc nickel in a 3d periodic box
 
 clear
-  using 1 OpenMP thread(s) per MPI task
 units 		metal
 atom_style 	spin
 
@@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
   1 by 1 by 1 MPI processor grid
 create_atoms 	1 box
 Created 500 atoms
-  create_atoms CPU = 0.00068903 secs
+  create_atoms CPU = 0.00109196 secs
 
 # setting mass, mag. moments, and interactions for cobalt
 
@@ -43,7 +41,7 @@ fix 		1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
@@ -62,9 +60,9 @@ thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
-run 		2000
+run 		1000
 Neighbor list info ...
   update every 10 steps, delay 20 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -82,79 +80,59 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
 Step Time v_magnorm v_emag Temp v_tmag TotEng 
-       0            0  0.028733803     0.455085    100.03408    -8603.706   -2218.0905 
-      50        0.005  0.028732021   0.11535308    101.47887   -34407.888   -2218.0904 
-     100         0.01    0.0287304    -0.665283    101.73105    6238.4535     -2218.09 
-     150        0.015  0.028729403   -1.8105707    99.629794    2452.7607   -2218.0896 
-     200         0.02  0.028731067    -3.224763    94.849715    1501.8625   -2218.0895 
-     250        0.025  0.028732765   -4.8207784    88.447019    1110.3291   -2218.0895 
-     300         0.03  0.028728169   -6.5331538    82.697813     905.2202   -2218.0896 
-     350        0.035   0.02871707   -8.3059526    80.122838    772.40218   -2218.0896 
-     400         0.04  0.028706605   -10.077613    82.389555    672.72236   -2218.0895 
-     450        0.045  0.028701727    -11.78634    89.823176    595.82956   -2218.0894 
-     500         0.05  0.028706691   -13.380919    101.39804    536.65866   -2218.0894 
-     550        0.055  0.028714065   -14.824128    115.07511    491.25787   -2218.0893 
-     600         0.06  0.028713691   -16.093505    128.58093    459.82107    -2218.089 
-     650        0.065  0.028713232   -17.181217    140.22137    441.15183    -2218.089 
-     700         0.07   0.02871245   -18.113035    149.60156    426.80154   -2218.0889 
-     750        0.075  0.028712431   -18.954952    157.56849    413.61924   -2218.0891 
-     800         0.08   0.02872489   -19.762756    164.91833    408.49483   -2218.0892 
-     850        0.085  0.028733709   -20.538757    171.69348    407.47868   -2218.0894 
-     900         0.09  0.028737031   -21.256095    177.71981    400.24086   -2218.0894 
-     950        0.095  0.028743446   -21.908156    183.31613    390.46773    -2218.089 
-    1000          0.1  0.028751809   -22.516179    189.01672    383.80802   -2218.0888 
-    1050        0.105  0.028761625   -23.084057    194.48882    376.54433    -2218.089 
-    1100         0.11  0.028768138   -23.565036    198.12295    366.13309   -2218.0891 
-    1150        0.115  0.028770301   -23.937136    198.95102    354.82763    -2218.089 
-    1200         0.12  0.028771334   -24.273509    198.31348    347.20512   -2218.0891 
-    1250        0.125  0.028769662   -24.672789    198.26173    344.02095   -2218.0889 
-    1300         0.13  0.028774175    -25.13917    199.48259    337.81596   -2218.0889 
-    1350        0.135  0.028795936   -25.594094    201.33509      329.891   -2218.0889 
-    1400         0.14  0.028824328   -25.978285     203.4984    328.81092   -2218.0886 
-    1450        0.145  0.028846467   -26.299501    206.52931    328.61151   -2218.0886 
-    1500         0.15  0.028858261   -26.605847    211.09044    324.29045   -2218.0888 
-    1550        0.155  0.028852825    -26.92321    216.70656    317.24339   -2218.0888 
-    1600         0.16   0.02885238   -27.232535    221.73117    312.50182   -2218.0888 
-    1650        0.165  0.028857985   -27.513725    224.82466    312.32346   -2218.0887 
-    1700         0.17  0.028863985   -27.764471    225.85697    312.80779   -2218.0887 
-    1750        0.175  0.028868714   -27.983273    225.71411    315.37238   -2218.0888 
-    1800         0.18  0.028871144   -28.187572    225.78979    319.44034   -2218.0888 
-    1850        0.185  0.028865191   -28.395615     226.7477    321.25107   -2218.0889 
-    1900         0.19  0.028855316   -28.597095    227.90237    319.98739   -2218.0889 
-    1950        0.195  0.028853072    -28.79277    228.54008    313.04557   -2218.0886 
-    2000          0.2  0.028855814   -29.015073     228.8643    300.40018   -2218.0885 
-Loop time of 16.5858 on 1 procs for 2000 steps with 500 atoms
+       0            0  0.028733803     0.455085    100.03408    -4301.853   -2218.2955 
+      50        0.005  0.028732021   0.11535308    101.47887   -17203.944   -2218.1258 
+     100         0.01    0.0287304    -0.665283    101.73105    3119.2267   -2217.7358 
+     150        0.015  0.028729403   -1.8105707    99.629794    1226.3803   -2217.1636 
+     200         0.02  0.028731067    -3.224763    94.849715    750.93124   -2216.4566 
+     250        0.025  0.028732765   -4.8207784    88.447019    555.16456   -2215.6585 
+     300         0.03  0.028728169   -6.5331538    82.697813     452.6101   -2214.8022 
+     350        0.035   0.02871707   -8.3059526    80.122838    386.20109   -2213.9158 
+     400         0.04  0.028706605   -10.077613    82.389555    336.36118     -2213.03 
+     450        0.045  0.028701727    -11.78634    89.823176    297.91478   -2212.1758 
+     500         0.05  0.028706691   -13.380919    101.39804    268.32933   -2211.3785 
+     550        0.055  0.028714065   -14.824128    115.07511    245.62893   -2210.6569 
+     600         0.06  0.028713691   -16.093505    128.58093    229.91054   -2210.0225 
+     650        0.065  0.028713232   -17.181217    140.22137    220.57591   -2209.4787 
+     700         0.07   0.02871245   -18.113035    149.60156    213.40077   -2209.0127 
+     750        0.075  0.028712431   -18.954952    157.56849    206.80962   -2208.5916 
+     800         0.08   0.02872489   -19.762756    164.91833    204.24742   -2208.1876 
+     850        0.085  0.028733709   -20.538757    171.69348    203.73934   -2207.7993 
+     900         0.09  0.028737031   -21.256095    177.71981    200.12043   -2207.4406 
+     950        0.095  0.028743446   -21.908156    183.31613    195.23386   -2207.1149 
+    1000          0.1  0.028751809   -22.516179    189.01672    191.90401   -2206.8111 
+Loop time of 4.3661 on 1 procs for 1000 steps with 500 atoms
 
-Performance: 1.042 ns/day, 23.036 hours/ns, 120.585 timesteps/s
-99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 1.979 ns/day, 12.128 hours/ns, 229.037 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 5.8835     | 5.8835     | 5.8835     |   0.0 | 35.47
-Neigh   | 0.05244    | 0.05244    | 0.05244    |   0.0 |  0.32
-Comm    | 0.092997   | 0.092997   | 0.092997   |   0.0 |  0.56
-Output  | 5.213      | 5.213      | 5.213      |   0.0 | 31.43
-Modify  | 5.3275     | 5.3275     | 5.3275     |   0.0 | 32.12
-Other   |            | 0.01636    |            |       |  0.10
+Pair    | 2.0467     | 2.0467     | 2.0467     |   0.0 | 46.88
+Neigh   | 0.015636   | 0.015636   | 0.015636   |   0.0 |  0.36
+Comm    | 0.032918   | 0.032918   | 0.032918   |   0.0 |  0.75
+Output  | 0.027737   | 0.027737   | 0.027737   |   0.0 |  0.64
+Modify  | 2.2379     | 2.2379     | 2.2379     |   0.0 | 51.26
+Other   |            | 0.005233   |            |       |  0.12
 
 Nlocal:    500 ave 500 max 500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Nghost:    1956 ave 1956 max 1956 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    19507 ave 19507 max 19507 min
+Neighs:    19504 ave 19504 max 19504 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  39014 ave 39014 max 39014 min
+FullNghs:  39008 ave 39008 max 39008 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 39014
-Ave neighs/atom = 78.028
-Neighbor list builds = 21
+Total # of neighbors = 39008
+Ave neighs/atom = 78.016
+Neighbor list builds = 9
 Dangerous builds = 0
 
 
 Please see the log.cite file for references relevant to this simulation
 
-Total wall time: 0:00:16
+Total wall time: 0:00:04
diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4
similarity index 52%
rename from examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4
rename to examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4
index fd9ce80533..1724ef9df8 100644
--- a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4
+++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4
@@ -1,9 +1,7 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
+LAMMPS (30 Oct 2019)
 # fcc nickel in a 3d periodic box
 
 clear
-  using 1 OpenMP thread(s) per MPI task
 units 		metal
 atom_style 	spin
 
@@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
   1 by 2 by 2 MPI processor grid
 create_atoms 	1 box
 Created 500 atoms
-  create_atoms CPU = 0.000639439 secs
+  create_atoms CPU = 0.000827074 secs
 
 # setting mass, mag. moments, and interactions for cobalt
 
@@ -43,7 +41,7 @@ fix 		1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.
 fix_modify 	1 energy yes
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # compute and output options
@@ -62,9 +60,9 @@ thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
 thermo          50
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
-run 		2000
+run 		1000
 Neighbor list info ...
   update every 10 steps, delay 20 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -82,79 +80,59 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
 Step Time v_magnorm v_emag Temp v_tmag TotEng 
-       0            0  0.028733803     0.455085    100.03408    -8603.706   -2218.0905 
-      50        0.005  0.028732088    0.2980989     98.74184   -13360.862   -2218.0904 
-     100         0.01   0.02873076  -0.32911738    97.074246    12749.405     -2218.09 
-     150        0.015  0.028730298   -1.3537059    94.073558    3353.8731   -2218.0897 
-     200         0.02  0.028733079   -2.6807428    89.419616    1868.0661   -2218.0895 
-     250        0.025  0.028735725   -4.2256641    84.074249    1317.4563   -2218.0893 
-     300         0.03  0.028728939   -5.9209085    80.063263    1033.1632   -2218.0893 
-     350        0.035  0.028716731   -7.6957087     79.36782     849.1925   -2218.0893 
-     400         0.04   0.02871114   -9.4720832    83.055773    718.36408   -2218.0893 
-     450        0.045   0.02870879    -11.19254     91.28713    624.04151   -2218.0891 
-     500         0.05  0.028708873   -12.832707    103.50343    551.85983   -2218.0892 
-     550        0.055  0.028710315   -14.370603    118.16778    497.19527   -2218.0893 
-     600         0.06  0.028707016   -15.769641    132.83264    462.57721    -2218.089 
-     650        0.065  0.028706727   -17.018362    145.39247    445.40608   -2218.0888 
-     700         0.07  0.028710482   -18.137792    154.80131    439.71677   -2218.0889 
-     750        0.075  0.028705169   -19.130471    160.53663    437.67621   -2218.0892 
-     800         0.08  0.028695336   -19.988452    162.95918    430.42912    -2218.089 
-     850        0.085  0.028688393   -20.758389    164.33238    420.42991   -2218.0889 
-     900         0.09  0.028684101   -21.521505    167.76167    412.29955    -2218.089 
-     950        0.095  0.028684705   -22.314351      174.918    403.31757   -2218.0891 
-    1000          0.1  0.028691284   -23.080026    184.60192      391.677   -2218.0893 
-    1050        0.105  0.028687846   -23.714845    193.76312    379.81345   -2218.0893 
-    1100         0.11  0.028682371   -24.191738    200.43041    372.65414   -2218.0893 
-    1150        0.115  0.028684765   -24.569816    204.39323    368.53291   -2218.0891 
-    1200         0.12  0.028678139   -24.892093      205.879    364.46365   -2218.0892 
-    1250        0.125  0.028669738   -25.160227    205.09197    361.98015   -2218.0893 
-    1300         0.13  0.028666626   -25.367813    202.69136    360.10649   -2218.0891 
-    1350        0.135  0.028665511   -25.520784    199.79027    359.68033   -2218.0892 
-    1400         0.14   0.02866749   -25.655936    197.91217      361.218   -2218.0892 
-    1450        0.145  0.028666916    -25.80086     198.1933     361.5167   -2218.0889 
-    1500         0.15  0.028660248   -25.953194     200.8243     356.0167    -2218.089 
-    1550        0.155  0.028641778   -26.137444    205.80307    349.94961   -2218.0887 
-    1600         0.16  0.028626894   -26.393372     212.6879    347.30341   -2218.0888 
-    1650        0.165  0.028619835   -26.707923    219.63834    340.80511   -2218.0885 
-    1700         0.17  0.028615681   -27.023214    224.25635    329.60947   -2218.0882 
-    1750        0.175   0.02861597   -27.301445    225.47908    321.35253   -2218.0884 
-    1800         0.18  0.028614544    -27.53764    224.03527    320.92639   -2218.0884 
-    1850        0.185   0.02860894   -27.741581    221.74286    323.07034   -2218.0884 
-    1900         0.19  0.028604135   -27.943034      220.659    322.60989   -2218.0884 
-    1950        0.195  0.028602672   -28.160901    221.85908     318.8957   -2218.0885 
-    2000          0.2  0.028597155   -28.365986    224.55298    311.53587   -2218.0886 
-Loop time of 7.21663 on 4 procs for 2000 steps with 500 atoms
+       0            0  0.028733803     0.455085    100.03408    -4301.853   -2218.0905 
+      50        0.005  0.028732088    0.2980989     98.74184   -6680.4308   -2218.0904 
+     100         0.01   0.02873076  -0.32911738    97.074246    6374.7026     -2218.09 
+     150        0.015  0.028730298   -1.3537059    94.073558    1676.9365   -2218.0897 
+     200         0.02  0.028733079   -2.6807428    89.419616    934.03305   -2218.0895 
+     250        0.025  0.028735725   -4.2256641    84.074249    658.72816   -2218.0893 
+     300         0.03  0.028728939   -5.9209085    80.063263    516.58161   -2218.0893 
+     350        0.035  0.028716731   -7.6957087     79.36782    424.59625   -2218.0893 
+     400         0.04   0.02871114   -9.4720832    83.055773    359.18204   -2218.0893 
+     450        0.045   0.02870879    -11.19254     91.28713    312.02076   -2218.0891 
+     500         0.05  0.028708873   -12.832707    103.50343    275.92991   -2218.0892 
+     550        0.055  0.028710315   -14.370603    118.16778    248.59763   -2218.0893 
+     600         0.06  0.028707016   -15.769641    132.83264     231.2886    -2218.089 
+     650        0.065  0.028706727   -17.018362    145.39247    222.70304   -2218.0888 
+     700         0.07  0.028710482   -18.137792    154.80131    219.85838   -2218.0889 
+     750        0.075  0.028705169   -19.130471    160.53663    218.83811   -2218.0892 
+     800         0.08  0.028695336   -19.988452    162.95918    215.21456    -2218.089 
+     850        0.085  0.028688393   -20.758389    164.33238    210.21496   -2218.0889 
+     900         0.09  0.028684101   -21.521505    167.76167    206.14977    -2218.089 
+     950        0.095  0.028684705   -22.314351      174.918    201.65878   -2218.0891 
+    1000          0.1  0.028691284   -23.080026    184.60192     195.8385   -2218.0893 
+Loop time of 2.5947 on 4 procs for 1000 steps with 500 atoms
 
-Performance: 2.394 ns/day, 10.023 hours/ns, 277.138 timesteps/s
-98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 3.330 ns/day, 7.207 hours/ns, 385.402 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.6337     | 1.6726     | 1.7259     |   2.7 | 23.18
-Neigh   | 0.013023   | 0.01361    | 0.014188   |   0.4 |  0.19
-Comm    | 0.19005    | 0.24933    | 0.2905     |   7.5 |  3.45
-Output  | 1.4595     | 1.5171     | 1.5725     |   3.4 | 21.02
-Modify  | 3.6943     | 3.7537     | 3.8093     |   2.3 | 52.01
-Other   |            | 0.01025    |            |       |  0.14
+Pair    | 0.56409    | 0.58139    | 0.605      |   2.0 | 22.41
+Neigh   | 0.0039618  | 0.0041058  | 0.0042889  |   0.2 |  0.16
+Comm    | 0.095324   | 0.12147    | 0.13892    |   4.8 |  4.68
+Output  | 0.008945   | 0.0089793  | 0.0090477  |   0.0 |  0.35
+Modify  | 1.8745     | 1.8765     | 1.8795     |   0.1 | 72.32
+Other   |            | 0.002217   |            |       |  0.09
 
-Nlocal:    125 ave 132 max 121 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-Nghost:    1099 ave 1103 max 1092 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Neighs:    4877 ave 5097 max 4747 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-FullNghs:  9754 ave 10298 max 9440 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
+Nlocal:    125 ave 139 max 112 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost:    1099 ave 1112 max 1085 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+Neighs:    4876 ave 5385 max 4427 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+FullNghs:  9752 ave 10845 max 8737 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
 
-Total # of neighbors = 39016
-Ave neighs/atom = 78.032
-Neighbor list builds = 21
+Total # of neighbors = 39008
+Ave neighs/atom = 78.016
+Neighbor list builds = 9
 Dangerous builds = 0
 
 
 Please see the log.cite file for references relevant to this simulation
 
-Total wall time: 0:00:07
+Total wall time: 0:00:02
diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1
deleted file mode 100644
index 8d7284f5e2..0000000000
--- a/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1
+++ /dev/null
@@ -1,159 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-# fcc nickel in a 3d periodic box
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	fcc 3.524
-Lattice spacing in x,y,z = 3.524 3.524 3.524
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
-  1 by 1 by 1 MPI processor grid
-create_atoms 	1 box
-Created 500 atoms
-  create_atoms CPU = 0.000835896 secs
-
-# setting mass, mag. moments, and interactions for cobalt
-
-mass		1 58.69
-
-set 		group all spin/random 31 0.63
-  500 settings made for spin/random
-#set 		group all spin 0.63 0.0 0.0 1.0
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Ni99.eam.alloy Ni
-pair_coeff 	* * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
-thermo          50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
-
-run 		2000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.90375
-  ghost atom cutoff = 5.90375
-  binsize = 2.95187, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes
-Step Time v_magnorm v_emag Temp v_tmag TotEng 
-       0            0  0.028733803   0.40997576    100.03408   -9550.1342   -2218.1018 
-      50        0.005  0.028733807  0.070491717    101.47879   -56307.038   -2218.1018 
-     100         0.01  0.028733815  -0.70937134     101.7311    5851.6355   -2218.1018 
-     150        0.015  0.028733823    -1.853981     99.63039    2395.8677   -2218.1018 
-     200         0.02  0.028733828   -3.2679239    94.850105    1482.3486   -2218.1018 
-     250        0.025  0.028733824    -4.863967    88.444584    1100.7396   -2218.1018 
-     300         0.03  0.028733807   -6.5763457    82.689581    899.56642   -2218.1018 
-     350        0.035  0.028733783   -8.3489158    80.108798    768.64457   -2218.1018 
-     400         0.04  0.028733763   -10.120216    82.374947    670.03091   -2218.1018 
-     450        0.045  0.028733755   -11.828932    89.814597    593.77931   -2218.1018 
-     500         0.05  0.028733762   -13.423712    101.39613    535.03371   -2218.1018 
-     550        0.055  0.028733783   -14.866724    115.07399    489.92024   -2218.1018 
-     600         0.06  0.028733801   -16.135279    128.57849    458.66654   -2218.1018 
-     650        0.065  0.028733804   -17.222838    140.22402    440.11437   -2218.1018 
-     700         0.07  0.028733795   -18.154813    149.61295    425.91356   -2218.1018 
-     750        0.075  0.028733781   -18.996903     157.5814    412.82654   -2218.1018 
-     800         0.08  0.028733768   -19.804249    164.92075    407.77954   -2218.1018 
-     850        0.085  0.028733752   -20.579151    171.67278    406.84726   -2218.1018 
-     900         0.09  0.028733728   -21.294277    177.67238    399.69633   -2218.1018 
-     950        0.095  0.028733715   -21.943945     183.2621    389.92281   -2218.1018 
-    1000          0.1   0.02873374   -22.551277    188.99284    383.19592   -2218.1018 
-    1050        0.105  0.028733783   -23.120147    194.51391    375.87245   -2218.1018 
-    1100         0.11  0.028733792   -23.602325    198.18631    365.37753   -2218.1018 
-    1150        0.115  0.028733774   -23.976048    199.04022    354.04863   -2218.1018 
-    1200         0.12   0.02873376    -24.31575    198.41999    346.40397   -2218.1018 
-    1250        0.125  0.028733759   -24.718347     198.3669     343.1701   -2218.1018 
-    1300         0.13  0.028733765   -25.189073    199.57949    336.90052   -2218.1018 
-    1350        0.135  0.028733774   -25.650252    201.45897    329.07023   -2218.1018 
-    1400         0.14  0.028733785   -26.042702     203.6926    327.97373   -2218.1018 
-    1450        0.145  0.028733791   -26.373965    206.80469    327.38747   -2218.1018 
-    1500         0.15  0.028733791   -26.691802    211.43923    322.75885   -2218.1018 
-    1550        0.155  0.028733794   -27.021573    217.10969    315.55781   -2218.1018 
-    1600         0.16  0.028733792   -27.344066    222.16052     310.6743   -2218.1018 
-    1650        0.165  0.028733788   -27.640017    225.28449    310.49671   -2218.1018 
-    1700         0.17  0.028733803   -27.907241    226.37676     310.9389   -2218.1018 
-    1750        0.175  0.028733828   -28.143477    226.31095    313.28034   -2218.1018 
-    1800         0.18  0.028733833   -28.363397    226.43633    317.31668   -2218.1018 
-    1850        0.185  0.028733811    -28.58153    227.36287    318.98645   -2218.1018 
-    1900         0.19  0.028733796   -28.785208    228.39889     316.9972   -2218.1018 
-    1950        0.195  0.028733826     -28.9724    228.84666     309.8027   -2218.1018 
-    2000          0.2   0.02873386   -29.175039      228.918    297.88519   -2218.1018 
-Loop time of 15.9256 on 1 procs for 2000 steps with 500 atoms
-
-Performance: 1.085 ns/day, 22.119 hours/ns, 125.584 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    | 5.8677     | 5.8677     | 5.8677     |   0.0 | 36.84
-Neigh   | 0.051965   | 0.051965   | 0.051965   |   0.0 |  0.33
-Comm    | 0.088829   | 0.088829   | 0.088829   |   0.0 |  0.56
-Output  | 4.7019     | 4.7019     | 4.7019     |   0.0 | 29.52
-Modify  | 5.199      | 5.199      | 5.199      |   0.0 | 32.65
-Other   |            | 0.01632    |            |       |  0.10
-
-Nlocal:    500 ave 500 max 500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1956 ave 1956 max 1956 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    19508 ave 19508 max 19508 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  39016 ave 39016 max 39016 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 39016
-Ave neighs/atom = 78.032
-Neighbor list builds = 21
-Dangerous builds = 0
-
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:16
diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4
deleted file mode 100644
index a186253db3..0000000000
--- a/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4
+++ /dev/null
@@ -1,159 +0,0 @@
-LAMMPS (30 Apr 2019)
-  using 1 OpenMP thread(s) per MPI task
-# fcc nickel in a 3d periodic box
-
-clear
-  using 1 OpenMP thread(s) per MPI task
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	fcc 3.524
-Lattice spacing in x,y,z = 3.524 3.524 3.524
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
-  1 by 2 by 2 MPI processor grid
-create_atoms 	1 box
-Created 500 atoms
-  create_atoms CPU = 0.000492096 secs
-
-# setting mass, mag. moments, and interactions for cobalt
-
-mass		1 58.69
-
-set 		group all spin/random 31 0.63
-  500 settings made for spin/random
-#set 		group all spin 0.63 0.0 0.0 1.0
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Ni99.eam.alloy Ni
-pair_coeff 	* * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
-thermo          50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
-
-run 		2000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.90375
-  ghost atom cutoff = 5.90375
-  binsize = 2.95187, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes
-Step Time v_magnorm v_emag Temp v_tmag TotEng 
-       0            0  0.028733803   0.40997576    100.03408   -9550.1342   -2218.1018 
-      50        0.005  0.028733805   0.25324083    98.741633   -15727.749   -2218.1018 
-     100         0.01  0.028733812  -0.37320751    97.073875    11244.373   -2218.1018 
-     150        0.015  0.028733819   -1.3971549    94.073447    3250.0517   -2218.1018 
-     200         0.02  0.028733825   -2.7238372    89.419944     1838.752   -2218.1018 
-     250        0.025  0.028733829   -4.2684428     84.07494    1304.3675   -2218.1018 
-     300         0.03  0.028733824   -5.9636712     80.06368    1025.7815   -2218.1018 
-     350        0.035   0.02873381   -7.7386326    79.366702    844.49729   -2218.1018 
-     400         0.04  0.028733802   -9.5148059    83.052751    715.20758   -2218.1018 
-     450        0.045  0.028733806   -11.234935    91.282747    621.75552   -2218.1018 
-     500         0.05   0.02873381   -12.875184    103.49836    550.04479   -2218.1018 
-     550        0.055  0.028733808   -14.413473    118.16526    495.70417   -2218.1018 
-     600         0.06  0.028733803   -15.812466    132.83837    461.35805   -2218.1018 
-     650        0.065  0.028733808   -17.061311    145.41049    444.38951   -2218.1018 
-     700         0.07  0.028733818   -18.181903    154.83414    438.85866   -2218.1018 
-     750        0.075  0.028733823   -19.176259    160.58645    436.90462   -2218.1018 
-     800         0.08  0.028733825   -20.035157    163.02829    429.73193   -2218.1018 
-     850        0.085  0.028733825   -20.806548     164.4197    419.73763   -2218.1018 
-     900         0.09  0.028733829   -21.571419     167.8571    411.59699   -2218.1018 
-     950        0.095  0.028733825   -22.365879    175.00875    402.66175   -2218.1018 
-    1000          0.1  0.028733821   -23.133464    184.68305    391.05824   -2218.1018 
-    1050        0.105  0.028733833   -23.770507    193.83795    379.23354   -2218.1018 
-    1100         0.11   0.02873385   -24.249882     200.5039    372.08521   -2218.1018 
-    1150        0.115  0.028733864   -24.630489    204.46984    367.92135   -2218.1018 
-    1200         0.12  0.028733877   -24.956281    205.96624    363.72367   -2218.1018 
-    1250        0.125  0.028733884   -25.227332    205.18503    361.09236   -2218.1018 
-    1300         0.13  0.028733877    -25.43568    202.76969    359.10924   -2218.1018 
-    1350        0.135  0.028733868   -25.588748    199.85462    358.69556   -2218.1018 
-    1400         0.14  0.028733866   -25.723582    197.99165    360.27856   -2218.1018 
-    1450        0.145  0.028733851   -25.866283    198.30283    360.46623   -2218.1018 
-    1500         0.15  0.028733812   -26.014569    200.95517    354.66722   -2218.1018 
-    1550        0.155   0.02873379   -26.192673    205.95485    348.37935   -2218.1018 
-    1600         0.16  0.028733795   -26.444059    212.87557    345.53576   -2218.1018 
-    1650        0.165  0.028733838    -26.75551    219.86449     338.9224   -2218.1018 
-    1700         0.17  0.028733868   -27.068513    224.47868    327.81241   -2218.1018 
-    1750        0.175  0.028733862   -27.344118    225.62318    319.85486   -2218.1018 
-    1800         0.18  0.028733849    -27.57563    224.07463    320.07064   -2218.1018 
-    1850        0.185  0.028733852   -27.774274    221.70618    323.12599   -2218.1018 
-    1900         0.19  0.028733864   -27.967999    220.53947     322.9504   -2218.1018 
-    1950        0.195  0.028733863   -28.173041    221.61407    318.63401   -2218.1018 
-    2000          0.2  0.028733853   -28.362177    224.22281    310.55185   -2218.1018 
-Loop time of 7.69012 on 4 procs for 2000 steps with 500 atoms
-
-Performance: 2.247 ns/day, 10.681 hours/ns, 260.074 timesteps/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.5623     | 1.5999     | 1.6541     |   2.7 | 20.80
-Neigh   | 0.012559   | 0.013043   | 0.013682   |   0.4 |  0.17
-Comm    | 0.1843     | 0.24254    | 0.27935    |   7.2 |  3.15
-Output  | 1.4749     | 1.5228     | 1.5694     |   2.9 | 19.80
-Modify  | 4.2492     | 4.3019     | 4.3507     |   1.8 | 55.94
-Other   |            | 0.009925   |            |       |  0.13
-
-Nlocal:    125 ave 132 max 120 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Nghost:    1099 ave 1104 max 1092 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-Neighs:    4876.5 ave 5100 max 4721 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-FullNghs:  9753 ave 10296 max 9362 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-
-Total # of neighbors = 39012
-Ave neighs/atom = 78.024
-Neighbor list builds = 21
-Dangerous builds = 0
-
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:07
diff --git a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy
deleted file mode 120000
index 6a47c9eebe..0000000000
--- a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy
+++ /dev/null
@@ -1 +0,0 @@
-../cobalt_fcc/Co_PurjaPun_2012.eam.alloy
\ No newline at end of file
diff --git a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy
new file mode 100644
index 0000000000..3af058baf7
--- /dev/null
+++ b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy
@@ -0,0 +1,6006 @@
+Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press)
+Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated.
+Created on Wed Sep 26 17:29:54 2012
+1 Co
+10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00
+27 5.893320000000000e+01 2.507000000000000e+00 hcp
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diff --git a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4
deleted file mode 100644
index 56fed35307..0000000000
--- a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4
+++ /dev/null
@@ -1,112 +0,0 @@
-LAMMPS (11 May 2018)
-units 		metal
-dimension 	3
-boundary 	p p p
-
-atom_style 	spin
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-read_data 	Norm_randXY_8x8x32.data
-  orthogonal box = (0 0 0) to (28.32 28.32 113.28)
-  1 by 1 by 4 MPI processor grid
-  reading atoms ...
-  8192 atoms
-
-mass		1 58.93
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
-
-neighbor 	1.0 bin
-neigh_modify 	every 1 check no delay 0
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# define outputs and computes
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo          10
-thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
-thermo_modify   format float %20.15g
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7.49954
-  ghost atom cutoff = 7.49954
-  binsize = 3.74977, bins = 8 8 31
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.994 | 8.25 Mbytes
-Step Time v_magnorm v_emag v_tmag Temp TotEng 
-       0                    0    0.980832325249103     -2984.9466433509     51.7121203365411                    0    -38881.8459242507 
-      10                0.001    0.980832325329477    -2984.94800197307     52.2550778515409  0.00128259391683994    -38881.8459243698 
-      20                0.002    0.980832324654401    -2984.95196908569     53.4253110612179  0.00502068532291255    -38881.8459246487 
-      30                0.003     0.98083232312993    -2984.95826683995      55.148898005011   0.0109316232931419      -38881.84592505 
-      40                0.004    0.980832320808156     -2984.9664981035     57.3218040934977   0.0186091337978305    -38881.8459255198 
-      50                0.005    0.980832317596783    -2984.97619813016      59.827198436387   0.0275752665472358    -38881.8459260035 
-      60                0.006    0.980832313514709    -2984.98688847322     62.5519331668858    0.037334879488755      -38881.84592645 
-      70                0.007    0.980832309220414    -2984.99812399537     65.3979760533737   0.0474235360022736    -38881.8459268243 
-      80                0.008    0.980832304490479    -2985.00952678209     68.2863250613635   0.0574425728014485    -38881.8459271068 
-      90                0.009    0.980832299379824    -2985.02080456789     71.1540940309591   0.0670788096168283    -38881.8459272917 
-     100                 0.01    0.980832294622694    -2985.03175503971     73.9487734241296   0.0761100584457276    -38881.8459273851 
-Loop time of 3.6612 on 4 procs for 100 steps with 8192 atoms
-
-Performance: 0.236 ns/day, 101.700 hours/ns, 27.313 timesteps/s
-98.8% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.0622     | 1.076      | 1.0936     |   1.1 | 29.39
-Neigh   | 0.77462    | 0.79542    | 0.81798    |   1.9 | 21.73
-Comm    | 0.024701   | 0.066122   | 0.10261    |  11.1 |  1.81
-Output  | 0.50304    | 0.51253    | 0.52111    |   0.9 | 14.00
-Modify  | 1.2006     | 1.2082     | 1.2205     |   0.7 | 33.00
-Other   |            | 0.002962   |            |       |  0.08
-
-Nlocal:    2048 ave 2095 max 1981 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Nghost:    5765 ave 5832 max 5718 min
-Histogram: 1 0 0 2 0 0 0 0 0 1
-Neighs:    143360 ave 146361 max 139058 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-FullNghs:  286720 ave 293300 max 277340 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-
-Total # of neighbors = 1146880
-Ave neighs/atom = 140
-Neighbor list builds = 100
-Dangerous builds not checked
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:03
diff --git a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4
deleted file mode 100644
index f93605a10a..0000000000
--- a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4
+++ /dev/null
@@ -1,118 +0,0 @@
-LAMMPS (11 May 2018)
-# start a spin-lattice simulation from a data file
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-read_restart	restart_hcp_cobalt.equil
-WARNING: Restart file used different # of processors (../read_restart.cpp:723)
-  restoring atom style spin from restart
-  orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
-  1 by 2 by 2 MPI processor grid
-  restoring pair style spin/exchange from restart
-  500 atoms
-
-# setting mass, mag. moments, and interactions
-
-mass		1 58.93
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-
-neighbor 	1.0 bin
-neigh_modify 	every 1 check no delay 0
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# define outputs
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo          10
-thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
-thermo_modify   format float %20.15g
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 7.49954
-  ghost atom cutoff = 7.49954
-  binsize = 3.74977, bins = 4 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 Mbytes
-Step Time v_magnorm v_emag v_tmag Temp TotEng 
-    1000                    0    0.106120063678768    -11.8110267448939     5244.87332482316                    0    -2206.81097898003 
-    1010                0.001    0.106120030254187    -11.8198467883806     5263.87550015043    0.136650306637598    -2206.81097929055 
-    1020                0.002    0.106119996655714    -11.8460960476455       5267.299198699    0.542282344092749    -2206.81098022997 
-    1030                0.003    0.106119967407682    -11.8891433919665     5252.95473019843     1.20401809237154    -2206.81098172552 
-    1040                0.004    0.106119960016585    -11.9479778326021     5220.88686874944     2.10120827278397    -2206.81098371049 
-    1050                0.005    0.106119961252471    -12.0212426191481     5172.58712301374     3.20622343988728    -2206.81098610703 
-    1060                0.006    0.106119967598995    -12.1072712483404     5110.57504803718     4.48535830705751    -2206.81098879724 
-    1070                0.007    0.106119967669058    -12.2041566468564     5038.48927079832     5.90031039867811    -2206.81099161179 
-    1080                0.008    0.106119969263395    -12.3098693905406     4961.03212459716     7.41044810751949     -2206.8109943465 
-    1090                0.009    0.106119960964075    -12.4224156966204     4883.31968289062     8.97568865379831    -2206.81099680112 
-    1100                 0.01    0.106119945605273    -12.5400036591612     4809.87930844463     10.5594596175303    -2206.81099883101 
-Loop time of 0.304678 on 4 procs for 100 steps with 500 atoms
-
-Performance: 2.836 ns/day, 8.463 hours/ns, 328.215 timesteps/s
-98.0% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.071445   | 0.073018   | 0.074151   |   0.4 | 23.97
-Neigh   | 0.054448   | 0.055709   | 0.057528   |   0.5 | 18.28
-Comm    | 0.0061178  | 0.0074609  | 0.0090766  |   1.2 |  2.45
-Output  | 0.037489   | 0.038586   | 0.039952   |   0.5 | 12.66
-Modify  | 0.12826    | 0.12954    | 0.13065    |   0.3 | 42.52
-Other   |            | 0.0003686  |            |       |  0.12
-
-Nlocal:    125 ave 129 max 120 min
-Histogram: 1 0 0 0 1 0 0 1 0 1
-Nghost:    1387 ave 1392 max 1383 min
-Histogram: 1 0 1 0 0 1 0 0 0 1
-Neighs:    9125 ave 9428 max 8740 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-FullNghs:  18250 ave 18834 max 17520 min
-Histogram: 1 0 0 0 1 0 0 1 0 1
-
-Total # of neighbors = 73000
-Ave neighs/atom = 146
-Neighbor list builds = 100
-Dangerous builds not checked
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:00
diff --git a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1
similarity index 51%
rename from examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1
rename to examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1
index 405be50bd9..d5c38a9967 100644
--- a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1
+++ b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (11 May 2018)
+LAMMPS (30 Oct 2019)
 units 		metal
 dimension 	3
 boundary 	p p p
@@ -12,6 +12,7 @@ read_data 	Norm_randXY_8x8x32.data
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   8192 atoms
+  read_data CPU = 0.0127251 secs
 
 mass		1 58.93
 
@@ -25,12 +26,12 @@ neigh_modify 	every 1 check no delay 0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # define outputs and computes
 
-compute 	out_mag    all compute/spin
+compute 	out_mag    all spin
 compute 	out_pe     all pe
 compute 	out_ke     all ke
 compute 	out_temp   all temp
@@ -45,7 +46,7 @@ thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
 thermo_modify   format float %20.15g
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+dump 		1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
 
 run 		100
 Neighbor list info ...
@@ -65,33 +66,33 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes
 Step Time v_magnorm v_emag v_tmag Temp TotEng 
-       0                    0    0.980832325249102     -2984.9466433509     51.7121203365409                    0    -38881.8459242429 
-      10                0.001    0.980832325038224    -2984.94800197308     52.2550760237226  0.00128259392155095    -38881.8459243688 
-      20                0.002    0.980832322622779    -2984.95196908579     53.4253029071033   0.0050206854169363    -38881.8459246487 
-      30                0.003    0.980832317889283    -2984.95826684048     55.1488791221993   0.0109316238061975    -38881.8459250502 
-      40                0.004    0.980832310888481    -2984.96649810512     57.3217709603901   0.0186091353316915    -38881.8459255204 
-      50                0.005    0.980832301939686    -2984.97619813381     59.8271487572311   0.0275752699737783    -38881.8459260027 
-      60                0.006    0.980832291654664    -2984.98688847988     62.5518654049861   0.0373348857300743    -38881.8459264498 
-      70                0.007    0.980832280861627    -2984.99812400566     65.3978892661935   0.0474235455824994     -38881.845926824 
-      80                0.008    0.980832270462785    -2985.00952679611      68.286219599829   0.0574425858114516    -38881.8459271072 
-      90                0.009    0.980832261284587    -2985.02080458573     71.1539714621652   0.0670788260497413    -38881.8459272915 
-     100                 0.01    0.980832253960703    -2985.03175506188     73.9486358176052   0.0761100787140068    -38881.8459273845 
-Loop time of 12.4286 on 1 procs for 100 steps with 8192 atoms
+       0                    0   0.0177864461018737    -1323.65841279979       1274.398774669                    0    -36558.7284872918 
+      10                0.001   0.0177864363786085    -1323.66900862123     1270.76616762926   0.0100007025152235    -36558.7231900452 
+      20                0.002   0.0177864377251544    -1323.70032173151     1259.90270462032   0.0394803272360477    -36558.7075350597 
+      30                0.003   0.0177864511986563    -1323.75117991179     1243.50772254923   0.0871132837928349    -36558.6821082609 
+      40                0.004   0.0177864729727686    -1323.81992477224     1223.91535595806    0.150986538096776    -36558.6477386289 
+      50                0.005    0.017786495620418    -1323.90456907402     1203.45497846157     0.22877054554493    -36558.6054195788 
+      60                0.006   0.0177865119365897    -1324.00293472823     1183.95496070422    0.317876389336898     -36558.556239967 
+      70                0.007   0.0177865186121948    -1324.11277680481     1166.52445270059    0.415601818818485    -36558.5013220755 
+      80                0.008   0.0177865171615599    -1324.23190710734     1151.59958937508    0.519276751090729    -36558.4417598279 
+      90                0.009   0.0177865117923882    -1324.35831839963     1139.14485136813    0.626407059487507    -36558.3785566998 
+     100                 0.01   0.0177865063215865    -1324.49029089774     1128.88117273962    0.734797362055872    -36558.3125725035 
+Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms
 
-Performance: 0.070 ns/day, 345.239 hours/ns, 8.046 timesteps/s
+Performance: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s
 99.6% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.0123     | 4.0123     | 4.0123     |   0.0 | 32.28
-Neigh   | 3.005      | 3.005      | 3.005      |   0.0 | 24.18
-Comm    | 0.041798   | 0.041798   | 0.041798   |   0.0 |  0.34
-Output  | 1.8465     | 1.8465     | 1.8465     |   0.0 | 14.86
-Modify  | 3.5157     | 3.5157     | 3.5157     |   0.0 | 28.29
-Other   |            | 0.007261   |            |       |  0.06
+Pair    | 4.5996     | 4.5996     | 4.5996     |   0.0 | 30.87
+Neigh   | 3.6        | 3.6        | 3.6        |   0.0 | 24.16
+Comm    | 0.057512   | 0.057512   | 0.057512   |   0.0 |  0.39
+Output  | 2.4463     | 2.4463     | 2.4463     |   0.0 | 16.42
+Modify  | 4.1766     | 4.1766     | 4.1766     |   0.0 | 28.03
+Other   |            | 0.01854    |            |       |  0.12
 
 Nlocal:    8192 ave 8192 max 8192 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -109,4 +110,4 @@ Dangerous builds not checked
 
 Please see the log.cite file for references relevant to this simulation
 
-Total wall time: 0:00:12
+Total wall time: 0:00:15
diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4
new file mode 100644
index 0000000000..decd7f66de
--- /dev/null
+++ b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4
@@ -0,0 +1,113 @@
+LAMMPS (30 Oct 2019)
+units 		metal
+dimension 	3
+boundary 	p p p
+
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+read_data 	Norm_randXY_8x8x32.data
+  orthogonal box = (0 0 0) to (28.32 28.32 113.28)
+  1 by 1 by 4 MPI processor grid
+  reading atoms ...
+  8192 atoms
+  read_data CPU = 0.0103889 secs
+
+mass		1 58.93
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+
+neighbor 	1.0 bin
+neigh_modify 	every 1 check no delay 0
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# define outputs and computes
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          10
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.49954
+  ghost atom cutoff = 7.49954
+  binsize = 3.74977, bins = 8 8 31
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.508 | 8.751 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng 
+       0                    0   0.0177864461018739    -1323.65841279979       1274.398774669                    0    -37220.5576936996 
+      10                0.001   0.0177864050983603    -1323.66900862096     1270.76618998865   0.0100007022583634    -37220.5576943555 
+      20                0.002   0.0177863936833753    -1323.70032172864     1259.90276925185   0.0394803245313843    -37220.5576959254 
+      30                0.003   0.0177864120892274    -1323.75117990111     1243.50783331745    0.087113273744231    -37220.5576982173 
+      40                0.004   0.0177864533855652     -1323.8199247464     1223.91551103958    0.150986513868405     -37220.557701015 
+      50                0.005   0.0177865078997919    -1323.90456902433     1203.45516787752    0.228770499151177    -37220.5577041159 
+      60                0.006   0.0177865576955448     -1324.0029346455     1183.95517338662    0.317876312538184    -37220.5577073314 
+      70                0.007   0.0177865860816348    -1324.11277667948     1166.52467969539    0.415601703342581    -37220.5577104775 
+      80                0.008   0.0177865881669081    -1324.23190693081     1151.59982868413    0.519276589926842     -37220.557713381 
+      90                0.009   0.0177865780982769    -1324.35831816525     1139.14509878533    0.626406847905203     -37220.557715901 
+     100                 0.01    0.017786564605084    -1324.49029060173     1128.88143013641    0.734797098519806     -37220.557717952 
+Loop time of 4.32342 on 4 procs for 100 steps with 8192 atoms
+
+Performance: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.185      | 1.1925     | 1.1991     |   0.5 | 27.58
+Neigh   | 0.93459    | 0.93934    | 0.94983    |   0.6 | 21.73
+Comm    | 0.042462   | 0.059373   | 0.069249   |   4.1 |  1.37
+Output  | 0.61823    | 0.63273    | 0.64528    |   1.3 | 14.63
+Modify  | 1.4827     | 1.4955     | 1.5099     |   0.8 | 34.59
+Other   |            | 0.003968   |            |       |  0.09
+
+Nlocal:    2048 ave 2061 max 2035 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:    5765 ave 5778 max 5752 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:    143360 ave 144262 max 142469 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+FullNghs:  286720 ave 288540 max 284900 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+
+Total # of neighbors = 1146880
+Ave neighs/atom = 140
+Neighbor list builds = 100
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04
diff --git a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1
similarity index 52%
rename from examples/SPIN/read_restart/log.11May18.spin.restart.g++.1
rename to examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1
index 16eb7c3f5e..c7544dedfa 100644
--- a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1
+++ b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (11 May 2018)
+LAMMPS (30 Oct 2019)
 # start a spin-lattice simulation from a data file
 units 		metal
 atom_style 	spin
@@ -10,11 +10,13 @@ boundary 	p p p
 atom_modify 	map array
 
 read_restart	restart_hcp_cobalt.equil
+WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:742)
   restoring atom style spin from restart
   orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
   1 by 1 by 1 MPI processor grid
   restoring pair style spin/exchange from restart
   500 atoms
+  read_restart CPU = 0.000396967 secs
 
 # setting mass, mag. moments, and interactions
 
@@ -30,12 +32,12 @@ neigh_modify 	every 1 check no delay 0
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 0.0 0.0 21
 
-fix 		3 all nve/spin lattice yes
+fix 		3 all nve/spin lattice moving
 timestep	0.0001
 
 # define outputs
 
-compute 	out_mag    all compute/spin
+compute 	out_mag    all spin
 compute 	out_pe     all pe
 compute 	out_ke     all ke
 compute 	out_temp   all temp
@@ -70,33 +72,33 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 Mbytes
 Step Time v_magnorm v_emag v_tmag Temp TotEng 
-    1000                    0    0.106120063678768    -11.8110267448938     5244.87332482316                    0    -2206.81097898043 
-    1010                0.001    0.106120047478105    -11.8198467887534     5263.87502105137    0.136650312456579    -2206.81097929055 
-    1020                0.002    0.106120026430373    -11.8460960518731     5267.29822866382    0.542282409605327    -2206.81098022997 
-    1030                0.003    0.106120005015917    -11.8891434078861     5252.95323564256       1.204018338139    -2206.81098172551 
-    1040                0.004    0.106119988532653    -11.9479778701641     5220.88508622311     2.10120884995911    -2206.81098371047 
-    1050                0.005     0.10611998133687     -12.021242685853     5172.58549378915     3.20622445795757    -2206.81098610701 
-    1060                0.006     0.10611998489458     -12.107271344148     5110.57395203849     4.48535975411235    -2206.81098879725 
-    1070                0.007    0.106119996964771     -12.204156761765     5038.48903231346      5.9003121044977    -2206.81099161183 
-    1080                0.008    0.106120013042521    -12.3098695046152      4961.0327167967      7.4104497466856    -2206.81099434653 
-    1090                0.009    0.106120029236234    -12.4224157835754      4883.3210922213     8.97568980540163    -2206.81099680117 
-    1100                 0.01    0.106120044071404    -12.5400036896932     4809.88136080052      10.559459821976    -2206.81099883104 
-Loop time of 0.833234 on 1 procs for 100 steps with 500 atoms
+    1000                    0    0.108317262557656    -10.7649197733649      2538.4247868621                    0    -2200.38241212222 
+    1010                0.001    0.108317281393701    -10.7743543303502     2527.22692799144    0.146167392153018     -2200.3776953858 
+    1020                0.002    0.108317318482233    -10.8022550516195     2509.47863584151    0.577304300153637    -2200.36374625815 
+    1030                0.003    0.108317366763426    -10.8476659807571      2487.5614649682     1.27529086243277    -2200.34104256596 
+    1040                0.004    0.108317415532953    -10.9092708333549     2463.97963921611     2.21443906326453    -2200.31024227618 
+    1050                0.005    0.108317453851058      -10.98553406179     2440.70473642157     3.36396898978859    -2200.27211302201 
+    1060                0.006    0.108317473584086    -11.0748008072977     2418.66477599297     4.68991434259399    -2200.22748216359 
+    1070                0.007    0.108317471632913     -11.175325501803     2397.59274785581     6.15596240129541    -2200.17722244953 
+    1080                0.008    0.108317450667394    -11.2852665400894     2376.32871275528      7.7237909750654    -2200.12225459883 
+    1090                0.009    0.108317417687893    -11.4027246787047     2353.52646917989     9.35409156720424    -2200.06352807392 
+    1100                 0.01    0.108317381194814      -11.52585602487     2328.41541723561     11.0087303030003     -2200.0019646458 
+Loop time of 0.964681 on 1 procs for 100 steps with 500 atoms
 
-Performance: 1.037 ns/day, 23.145 hours/ns, 120.014 timesteps/s
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.896 ns/day, 26.797 hours/ns, 103.661 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.26558    | 0.26558    | 0.26558    |   0.0 | 31.87
-Neigh   | 0.21352    | 0.21352    | 0.21352    |   0.0 | 25.62
-Comm    | 0.0057988  | 0.0057988  | 0.0057988  |   0.0 |  0.70
-Output  | 0.12463    | 0.12463    | 0.12463    |   0.0 | 14.96
-Modify  | 0.22275    | 0.22275    | 0.22275    |   0.0 | 26.73
-Other   |            | 0.0009537  |            |       |  0.11
+Pair    | 0.29842    | 0.29842    | 0.29842    |   0.0 | 30.93
+Neigh   | 0.25359    | 0.25359    | 0.25359    |   0.0 | 26.29
+Comm    | 0.0069926  | 0.0069926  | 0.0069926  |   0.0 |  0.72
+Output  | 0.14398    | 0.14398    | 0.14398    |   0.0 | 14.93
+Modify  | 0.26045    | 0.26045    | 0.26045    |   0.0 | 27.00
+Other   |            | 0.001249   |            |       |  0.13
 
 Nlocal:    500 ave 500 max 500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -114,4 +116,4 @@ Dangerous builds not checked
 
 Please see the log.cite file for references relevant to this simulation
 
-Total wall time: 0:00:00
+Total wall time: 0:00:01
diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4
new file mode 100644
index 0000000000..6443d341cd
--- /dev/null
+++ b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4
@@ -0,0 +1,118 @@
+LAMMPS (30 Oct 2019)
+# start a spin-lattice simulation from a data file
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+read_restart	restart_hcp_cobalt.equil
+  restoring atom style spin from restart
+  orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
+  1 by 2 by 2 MPI processor grid
+  restoring pair style spin/exchange from restart
+  500 atoms
+  read_restart CPU = 0.000922918 secs
+
+# setting mass, mag. moments, and interactions
+
+mass		1 58.93
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Co_PurjaPun_2012.eam.alloy Co
+pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
+
+neighbor 	1.0 bin
+neigh_modify 	every 1 check no delay 0
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice moving
+timestep	0.0001
+
+# define outputs
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          10
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 		100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.49954
+  ghost atom cutoff = 7.49954
+  binsize = 3.74977, bins = 4 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng 
+    1000                    0    0.108317262557656    -10.7649197733649      2538.4247868621                    0     -2205.7648720085 
+    1010                0.001    0.108317290362529    -10.7743543303489     2527.22680531097    0.146167392137698    -2205.76487255096 
+    1020                0.002    0.108317316207642    -10.8022550521284     2509.47840782645    0.577304308061779    -2205.76487378396 
+    1030                0.003    0.108317335980455    -10.8476659832667     2487.56119588937     1.27529090130452    -2205.76487555634 
+    1040                0.004    0.108317347902639    -10.9092708400684     2463.97936529674     2.21443916694928    -2205.76487769286 
+    1050                0.005    0.108317349786635    -10.9855340757384      2440.7044253165     3.36396920446814    -2205.76488005291 
+    1060                0.006    0.108317342445881    -11.0748008315013     2418.66438763214     4.68991471343994    -2205.76488256723 
+    1070                0.007     0.10831733355314    -11.1753255362286     2397.59228728929     6.15596292529133    -2205.76488520046 
+    1080                0.008    0.108317320750099    -11.2852665775656     2376.32820919279      7.7237915384778    -2205.76488786888 
+    1090                0.009    0.108317304079233     -11.402724701646     2353.52588586648     9.35409189724323     -2205.7648904133 
+    1100                 0.01    0.108317284409678    -11.5258560062539     2328.41472376239     11.0087299868288    -2205.76489265829 
+Loop time of 0.410707 on 4 procs for 100 steps with 500 atoms
+
+Performance: 2.104 ns/day, 11.409 hours/ns, 243.483 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.083043   | 0.083714   | 0.084202   |   0.1 | 20.38
+Neigh   | 0.063158   | 0.064429   | 0.065314   |   0.3 | 15.69
+Comm    | 0.012237   | 0.013588   | 0.014798   |   0.8 |  3.31
+Output  | 0.039088   | 0.040653   | 0.042176   |   0.6 |  9.90
+Modify  | 0.20645    | 0.20795    | 0.20945    |   0.2 | 50.63
+Other   |            | 0.0003724  |            |       |  0.09
+
+Nlocal:    125 ave 127 max 122 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Nghost:    1387 ave 1390 max 1385 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Neighs:    9125 ave 9272 max 8945 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+FullNghs:  18250 ave 18542 max 17812 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+
+Total # of neighbors = 73000
+Ave neighs/atom = 146
+Neighbor list builds = 100
+Dangerous builds not checked
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1
similarity index 62%
rename from examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1
rename to examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1
index c3be90cb50..9dbe1a3548 100644
--- a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1
+++ b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (11 May 2018)
+LAMMPS (30 Oct 2019)
 # fcc cobalt in a 3d periodic box
 
 units 		metal
@@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
   1 by 1 by 1 MPI processor grid
 create_atoms 	1 box
 Created 500 atoms
-  Time spent = 0.00027585 secs
+  create_atoms CPU = 0.000552893 secs
 
 # setting mass, mag. moments, and interactions for cobalt
 
@@ -36,12 +36,12 @@ neigh_modify 	every 10 check yes delay 20
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 100.0 0.01 21
 
-fix 		3 all nve/spin lattice no
+fix 		3 all nve/spin lattice frozen
 timestep	0.0001
 
 # compute and output options
 
-compute 	out_mag    all compute/spin
+compute 	out_mag    all spin
 compute 	out_pe     all pe
 compute 	out_ke     all ke
 compute 	out_temp   all temp
@@ -70,33 +70,33 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes
 Step Time v_magnorm v_emag Temp TotEng 
-       0            0  0.076558814    1.7982359            0    1.7982359 
-     100         0.01  0.079107243   0.56368447            0   0.56368447 
-     200         0.02   0.08225862  -0.42421042            0  -0.42421042 
-     300         0.03   0.08397714   -1.4964948            0   -1.4964948 
-     400         0.04  0.084704989   -2.6740652            0   -2.6740652 
-     500         0.05  0.087486342   -4.2043382            0   -4.2043382 
-     600         0.06   0.09187261   -5.6687169            0   -5.6687169 
-     700         0.07  0.096925249    -6.937499            0    -6.937499 
-     800         0.08  0.098988236   -8.2456715            0   -8.2456715 
-     900         0.09   0.10434092   -10.111953            0   -10.111953 
-    1000          0.1   0.10612006   -11.811027            0   -11.811027 
-Loop time of 2.60215 on 1 procs for 1000 steps with 500 atoms
+       0            0  0.076558814    1.7982359            0   0.89911794 
+     100         0.01  0.077628154   0.73387834            0   0.36693917 
+     200         0.02  0.076678996   -0.4048463            0  -0.20242315 
+     300         0.03  0.079174837   -1.3519103            0  -0.67595514 
+     400         0.04  0.085031632   -3.0345702            0   -1.5172851 
+     500         0.05   0.08702747   -4.0853256            0   -2.0426628 
+     600         0.06  0.087066482    -5.259549            0   -2.6297745 
+     700         0.07  0.089788894    -6.629076            0    -3.314538 
+     800         0.08  0.091699611   -8.0574087            0   -4.0287043 
+     900         0.09  0.090038899   -9.2012019            0    -4.600601 
+    1000          0.1  0.093257309   -10.470452            0   -5.2352261 
+Loop time of 3.37852 on 1 procs for 1000 steps with 500 atoms
 
-Performance: 3.320 ns/day, 7.228 hours/ns, 384.297 timesteps/s
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 2.557 ns/day, 9.385 hours/ns, 295.987 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.35178    | 0.35178    | 0.35178    |   0.0 | 13.52
+Pair    | 0.45808    | 0.45808    | 0.45808    |   0.0 | 13.56
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.014421   | 0.014421   | 0.014421   |   0.0 |  0.55
-Output  | 1.2046     | 1.2046     | 1.2046     |   0.0 | 46.29
-Modify  | 1.0274     | 1.0274     | 1.0274     |   0.0 | 39.48
-Other   |            | 0.004006   |            |       |  0.15
+Comm    | 0.019707   | 0.019707   | 0.019707   |   0.0 |  0.58
+Output  | 1.3865     | 1.3865     | 1.3865     |   0.0 | 41.04
+Modify  | 1.5106     | 1.5106     | 1.5106     |   0.0 | 44.71
+Other   |            | 0.003624   |            |       |  0.11
 
 Nlocal:    500 ave 500 max 500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -116,4 +116,4 @@ write_restart 	restart_hcp_cobalt.equil
 
 Please see the log.cite file for references relevant to this simulation
 
-Total wall time: 0:00:02
+Total wall time: 0:00:03
diff --git a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4
similarity index 64%
rename from examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4
rename to examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4
index e54299b9dd..cb98274603 100644
--- a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4
+++ b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (11 May 2018)
+LAMMPS (30 Oct 2019)
 # fcc cobalt in a 3d periodic box
 
 units 		metal
@@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
   1 by 2 by 2 MPI processor grid
 create_atoms 	1 box
 Created 500 atoms
-  Time spent = 0.000257969 secs
+  create_atoms CPU = 0.000751972 secs
 
 # setting mass, mag. moments, and interactions for cobalt
 
@@ -36,12 +36,12 @@ neigh_modify 	every 10 check yes delay 20
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
 fix 		2 all langevin/spin 100.0 0.01 21
 
-fix 		3 all nve/spin lattice no
+fix 		3 all nve/spin lattice frozen
 timestep	0.0001
 
 # compute and output options
 
-compute 	out_mag    all compute/spin
+compute 	out_mag    all spin
 compute 	out_pe     all pe
 compute 	out_ke     all ke
 compute 	out_temp   all temp
@@ -70,33 +70,33 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes
 Step Time v_magnorm v_emag Temp TotEng 
        0            0  0.076558814    1.7982359            0    1.7982359 
-     100         0.01  0.081414414   0.70545723            0   0.70545723 
-     200         0.02  0.084519539  -0.33171078            0  -0.33171078 
-     300         0.03  0.089334139   -1.3988283            0   -1.3988283 
-     400         0.04  0.092873722   -2.8519371            0   -2.8519371 
-     500         0.05    0.0970839   -4.1531164            0   -4.1531164 
-     600         0.06  0.099626132   -5.7993765            0   -5.7993765 
-     700         0.07   0.10467169   -7.3011333            0   -7.3011333 
-     800         0.08   0.10893493   -8.6918141            0   -8.6918141 
-     900         0.09   0.11389657   -10.236174            0   -10.236174 
-    1000          0.1    0.1180057   -11.896933            0   -11.896933 
-Loop time of 1.05012 on 4 procs for 1000 steps with 500 atoms
+     100         0.01  0.078299981   0.88259584            0   0.88259584 
+     200         0.02  0.081260508  -0.43484722            0  -0.43484722 
+     300         0.03  0.081195603   -1.7408209            0   -1.7408209 
+     400         0.04  0.087298495   -3.4139038            0   -3.4139038 
+     500         0.05  0.087663924   -4.3766089            0   -4.3766089 
+     600         0.06  0.091713683   -5.8534921            0   -5.8534921 
+     700         0.07  0.093779119    -6.706628            0    -6.706628 
+     800         0.08  0.097960611   -7.8688568            0   -7.8688568 
+     900         0.09   0.10193463   -9.5888008            0   -9.5888008 
+    1000          0.1   0.10831726    -10.76492            0    -10.76492 
+Loop time of 1.70473 on 4 procs for 1000 steps with 500 atoms
 
-Performance: 8.228 ns/day, 2.917 hours/ns, 952.272 timesteps/s
-98.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.08972    | 0.090456   | 0.091872   |   0.3 |  8.61
+Pair    | 0.11636    | 0.11927    | 0.12069    |   0.5 |  7.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.016958   | 0.018047   | 0.019791   |   0.8 |  1.72
-Output  | 0.36286    | 0.37483    | 0.38975    |   1.6 | 35.69
-Modify  | 0.55131    | 0.56541    | 0.57702    |   1.3 | 53.84
-Other   |            | 0.001374   |            |       |  0.13
+Comm    | 0.049208   | 0.052445   | 0.057424   |   1.4 |  3.08
+Output  | 0.38579    | 0.40345    | 0.4199     |   2.0 | 23.67
+Modify  | 1.1138     | 1.1282     | 1.1436     |   1.1 | 66.18
+Other   |            | 0.001322   |            |       |  0.08
 
 Nlocal:    125 ave 125 max 125 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/SPIN/run_spin_examples.sh b/examples/SPIN/run_spin_examples.sh
new file mode 100755
index 0000000000..a71da82a04
--- /dev/null
+++ b/examples/SPIN/run_spin_examples.sh
@@ -0,0 +1,120 @@
+#!/bin/bash
+
+DATE=19Nov19
+
+# bfo
+cd bfo/
+../../../src/lmp_serial -in in.spin.bfo
+cp log.lammps log.${DATE}.spin.bfo.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo
+cp log.lammps log.${DATE}.spin.bfo.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
+
+# fcc cobalt
+cd cobalt_fcc/
+../../../src/lmp_serial -in in.spin.cobalt_fcc
+cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.cobalt_fcc
+cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
+
+# hcp cobalt
+cd cobalt_hcp/
+../../../src/lmp_serial -in in.spin.cobalt_hcp
+cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.cobalt_hcp
+cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
+
+# dipole spin
+cd dipole_spin/
+../../../src/lmp_serial -in in.spin.iron_dipole_cut
+cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_cut
+cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.4
+../../../src/lmp_serial -in in.spin.iron_dipole_ewald
+cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_ewald
+cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.4
+../../../src/lmp_serial -in in.spin.iron_dipole_pppm
+cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_pppm
+cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
+
+# bcc iron
+cd iron/
+../../../src/lmp_serial -in in.spin.iron
+cp log.lammps log.${DATE}.spin.iron.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron
+cp log.lammps log.${DATE}.spin.iron.g++.4
+../../../src/lmp_serial -in in.spin.iron_cubic
+cp log.lammps log.${DATE}.spin.iron_cubic.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_cubic
+cp log.lammps log.${DATE}.spin.iron_cubic.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
+
+# fcc nickel
+cd nickel/
+../../../src/lmp_serial -in in.spin.nickel
+cp log.lammps log.${DATE}.spin.nickel.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.nickel
+cp log.lammps log.${DATE}.spin.nickel.g++.4
+../../../src/lmp_serial -in in.spin.nickel_cubic
+cp log.lammps log.${DATE}.spin.nickel_cubic.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.nickel_cubic
+cp log.lammps log.${DATE}.spin.nickel_cubic.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
+
+# read restart
+cd read_restart/
+../../../src/lmp_serial -in in.spin.write_restart
+cp log.lammps log.${DATE}.spin.write_restart.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.write_restart
+cp log.lammps log.${DATE}.spin.write_restart.g++.4
+../../../src/lmp_serial -in in.spin.restart
+cp log.lammps log.${DATE}.spin.restart.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.restart
+cp log.lammps log.${DATE}.spin.restart.g++.4
+../../../src/lmp_serial -in in.spin.read_data
+cp log.lammps log.${DATE}.spin.read_data.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.read_data
+cp log.lammps log.${DATE}.spin.read_data.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
+
+# setforce
+cd setforce_spin/
+../../../src/lmp_serial -in in.spin.setforce
+cp log.lammps log.${DATE}.spin.setforce.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.setforce
+cp log.lammps log.${DATE}.spin.setforce.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
+
+# spin minimizers
+cd spinmin/
+../../../src/lmp_serial -in in.spin.bfo_min
+cp log.lammps log.${DATE}.spin.bfo_min.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min
+cp log.lammps log.${DATE}.spin.bfo_min.g++.4
+../../../src/lmp_serial -in in.spin.bfo_min_cg
+cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min_cg
+cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.4
+../../../src/lmp_serial -in in.spin.bfo_min_lbfgs
+cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min_lbfgs
+cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.4
+../../../src/lmp_serial -in in.spin.iron_min
+cp log.lammps log.${DATE}.spin.iron_min.g++.1
+mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_min
+cp log.lammps log.${DATE}.spin.iron_min.g++.4
+rm log.lammps log.cite dump*.lammpstrj
+cd ..
diff --git a/examples/SPIN/setforce_spin/in.spinmin.setforce b/examples/SPIN/setforce_spin/in.spin.setforce
similarity index 86%
rename from examples/SPIN/setforce_spin/in.spinmin.setforce
rename to examples/SPIN/setforce_spin/in.spin.setforce
index 822768e0ef..0d65955a29 100644
--- a/examples/SPIN/setforce_spin/in.spinmin.setforce
+++ b/examples/SPIN/setforce_spin/in.spin.setforce
@@ -8,7 +8,7 @@ atom_style 	spin
 atom_modify 	map array 
 
 lattice 	sc 3.0
-region 		box block 0.0 10.0 0.0 10.0 0.0 1.0
+region 		box block 0.0 10.0 0.0 10.0 0.0 4.0
 create_box 	2 box
 region		reg1 block 0.0 10.0 	0.0 5.0 	0.0 1.0
 region		reg2 block 0.0 10.0 	6.0 10.0 	0.0 1.0
@@ -47,13 +47,13 @@ variable 	magnorm   equal c_out_mag[4]
 variable 	emag      equal c_out_mag[5]
 variable 	tmag      equal c_out_mag[6]
 
-thermo          1000
+thermo          100
 thermo_style    custom step time v_magx v_magz v_magnorm v_tmag etotal
 thermo_modify   format float %20.15g
 
 compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		1 all custom 1000 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
+dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
 
 min_style	spin
 min_modify 	alpha_damp 1.0 discrete_factor 20.0
-minimize        1.0e-16 1.0e-16 50000 1000
+minimize        1.0e-16 1.0e-16 1000 100
diff --git a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1
new file mode 100644
index 0000000000..ed5c037feb
--- /dev/null
+++ b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1
@@ -0,0 +1,141 @@
+LAMMPS (30 Oct 2019)
+
+units 		metal
+dimension 	3
+boundary 	f f f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.0
+Lattice spacing in x,y,z = 3 3 3
+region 		box block 0.0 10.0 0.0 10.0 0.0 4.0
+create_box 	2 box
+Created orthogonal box = (0 0 0) to (30 30 12)
+  1 by 1 by 1 MPI processor grid
+region		reg1 block 0.0 10.0 	0.0 5.0 	0.0 1.0
+region		reg2 block 0.0 10.0 	6.0 10.0 	0.0 1.0
+create_atoms 	1 region reg1
+Created 120 atoms
+  create_atoms CPU = 0.000998974 secs
+create_atoms 	2 region reg2
+Created 80 atoms
+  create_atoms CPU = 4.1008e-05 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+mass		2 55.845
+set 		region reg1 spin 2.2 0.0 0.0 1.0
+  120 settings made for spin
+set 		region reg2 spin/random 31 2.2
+  80 settings made for spin/random
+
+group 		fixed_spin region reg1
+120 atoms in group fixed_spin
+
+pair_style 	hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
+pair_coeff 	* * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
+pair_coeff	* * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
+fix_modify	1 energy yes
+fix 		2 fixed_spin setforce/spin 0.0 0.0 0.0
+fix 		3 all langevin/spin 0.0 0.1 21
+fix		4 all nve/spin lattice frozen
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          100
+thermo_style    custom step time v_magx v_magz v_magnorm v_tmag etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin
+min_modify 	alpha_damp 1.0 discrete_factor 20.0
+minimize        1.0e-16 1.0e-16 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.2
+  ghost atom cutoff = 3.2
+  binsize = 1.6, bins = 19 19 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes
+Step Time v_magx v_magz v_magnorm v_tmag TotEng 
+       0                    0 0.000143282585570239    0.615515043943419    0.615726279597251     24.9364200982478    0.121881906963737 
+     100                 0.01 0.000616167502203097    0.594467364025194    0.594498630048783  0.00188964439583802   0.0371335982020527 
+     200                 0.02 0.000498981016106215    0.595175581059792    0.595218717456538 0.000158614984300385    0.036877233648055 
+     300                 0.03 0.000211899815837572    0.595357874794342    0.595402442288391 1.44454891242177e-05   0.0368548794182375 
+     400                 0.04 7.98967577397158e-05    0.595395828381057    0.595440657806237 1.50721782707597e-06   0.0368527556548781 
+     500                 0.05  2.9121648914103e-05    0.595403174462525    0.595448064489507 1.74330474543395e-07   0.0368525254239539 
+     600                 0.06 1.04772320898497e-05    0.595404457003426    0.595449362424563 2.12204214498221e-08   0.0368524982492743 
+     700                 0.07 3.74634771616422e-06    0.595404627382825    0.595449536940641 2.63852407890463e-09    0.036852494912626 
+     800                 0.08 1.33525617457914e-06    0.595404626884198    0.595449537611055 3.30772506699851e-10   0.0368524944963445 
+     900                 0.09 4.75054785504803e-07    0.595404613763238    0.595449524836571 4.15940445257144e-11   0.0368524944440918 
+    1000                  0.1 1.68843135202601e-07     0.59540460640039    0.595449517580793 5.23632581178917e-12    0.036852494437518 
+Loop time of 0.0966749 on 1 procs for 1000 steps with 200 atoms
+
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+        0.121881906964    0.0368524944375    0.0368524944375
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.08679    | 0.08679    | 0.08679    |   0.0 | 89.77
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.08
+Output  | 0.0033231  | 0.0033231  | 0.0033231  |   0.0 |  3.44
+Modify  | 0.0022919  | 0.0022919  | 0.0022919  |   0.0 |  2.37
+Other   |            | 0.004197   |            |       |  4.34
+
+Nlocal:    200 ave 200 max 200 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:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  920 ave 920 max 920 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 920
+Ave neighs/atom = 4.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4
new file mode 100644
index 0000000000..4ce1497957
--- /dev/null
+++ b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4
@@ -0,0 +1,141 @@
+LAMMPS (30 Oct 2019)
+
+units 		metal
+dimension 	3
+boundary 	f f f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.0
+Lattice spacing in x,y,z = 3 3 3
+region 		box block 0.0 10.0 0.0 10.0 0.0 4.0
+create_box 	2 box
+Created orthogonal box = (0 0 0) to (30 30 12)
+  2 by 2 by 1 MPI processor grid
+region		reg1 block 0.0 10.0 	0.0 5.0 	0.0 1.0
+region		reg2 block 0.0 10.0 	6.0 10.0 	0.0 1.0
+create_atoms 	1 region reg1
+Created 120 atoms
+  create_atoms CPU = 0.000770092 secs
+create_atoms 	2 region reg2
+Created 80 atoms
+  create_atoms CPU = 7.9155e-05 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+mass		2 55.845
+set 		region reg1 spin 2.2 0.0 0.0 1.0
+  120 settings made for spin
+set 		region reg2 spin/random 31 2.2
+  80 settings made for spin/random
+
+group 		fixed_spin region reg1
+120 atoms in group fixed_spin
+
+pair_style 	hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
+pair_coeff 	* * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
+pair_coeff	* * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0
+fix_modify	1 energy yes
+fix 		2 fixed_spin setforce/spin 0.0 0.0 0.0
+fix 		3 all langevin/spin 0.0 0.1 21
+fix		4 all nve/spin lattice frozen
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          100
+thermo_style    custom step time v_magx v_magz v_magnorm v_tmag etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin
+min_modify 	alpha_damp 1.0 discrete_factor 20.0
+minimize        1.0e-16 1.0e-16 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.2
+  ghost atom cutoff = 3.2
+  binsize = 1.6, bins = 19 19 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes
+Step Time v_magx v_magz v_magnorm v_tmag TotEng 
+       0                    0 0.000143282585570239    0.615515043943419    0.615726279597251      21.735436446264    0.251043691626527 
+     100                 0.01 -0.00116085697754605    0.590264559350799    0.590315072966953  0.00283413081085227   0.0846048989956832 
+     200                 0.02 -0.000147570523236238      0.5896197627388    0.589686497206689 0.000451051163122381   0.0839054390713705 
+     300                 0.03 2.64982966536902e-05     0.59002969475615    0.590102003120244 5.22539631503911e-05   0.0838351677819014 
+     400                 0.04 1.77805448780033e-05    0.590195117338991    0.590268726215095 4.46490059775722e-06   0.0838382933245032 
+     500                 0.05 6.71566571038784e-06    0.590243842081075    0.590317756995865 3.63227563542099e-07   0.0838411433937997 
+     600                 0.06  2.2410340743112e-06    0.590257551861528    0.590331542128336 2.99360370345601e-08   0.0838420708305252 
+     700                 0.07 7.12179152897591e-07      0.5902614042958    0.590335413637884 2.51559188415894e-09   0.0838423375091767 
+     800                 0.08 2.20574733079126e-07    0.590262494529884    0.590336508799302 2.14455748236281e-10   0.0838424126463497 
+     900                 0.09 6.72564339365689e-08    0.590262805532644    0.590336821097688 1.84495767133404e-11   0.0838424338620728 
+    1000                  0.1 2.03001940390912e-08    0.590262894882646    0.590336910794094  1.5958531383517e-12   0.0838424398944951 
+Loop time of 0.0617704 on 4 procs for 1000 steps with 200 atoms
+
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+        0.251043691627    0.0838424398641    0.0838424398945
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.023753   | 0.029762   | 0.035936   |   3.3 | 48.18
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.011783   | 0.019131   | 0.025404   |   4.3 | 30.97
+Output  | 0.0019517  | 0.0019774  | 0.0020368  |   0.1 |  3.20
+Modify  | 0.0006361  | 0.00087249 | 0.0011525  |   0.0 |  1.41
+Other   |            | 0.01003    |            |       | 16.23
+
+Nlocal:    50 ave 50 max 50 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    34.5 ave 48 max 22 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  230 ave 230 max 230 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 920
+Ave neighs/atom = 4.6
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/SPIN/spinmin/in.spinmin.bfo b/examples/SPIN/spinmin/in.spin.bfo_min
similarity index 97%
rename from examples/SPIN/spinmin/in.spinmin.bfo
rename to examples/SPIN/spinmin/in.spin.bfo_min
index 5ebc9e0afe..701e049de3 100644
--- a/examples/SPIN/spinmin/in.spinmin.bfo
+++ b/examples/SPIN/spinmin/in.spin.bfo_min
@@ -9,7 +9,7 @@ atom_style 	spin
 atom_modify 	map array 
 
 lattice 	sc 3.96
-region 		box block 0.0 34.0 0.0 34.0 0.0 1.0
+region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
 create_box 	1 box
 create_atoms 	1 box
 
diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spin.bfo_min_cg
similarity index 94%
rename from examples/SPIN/spinmin/in.spinmin_cg.bfo
rename to examples/SPIN/spinmin/in.spin.bfo_min_cg
index 9d57399a56..7ce29b35ab 100644
--- a/examples/SPIN/spinmin/in.spinmin_cg.bfo
+++ b/examples/SPIN/spinmin/in.spin.bfo_min_cg
@@ -9,7 +9,7 @@ atom_style 	spin
 atom_modify 	map array 
 
 lattice 	sc 3.96
-region 		box block 0.0 34.0 0.0 34.0 0.0 1.0
+region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
 create_box 	1 box
 create_atoms 	1 box
 
@@ -51,4 +51,4 @@ dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
 
 min_style	spin/cg
 # min_modify 	line spin_none discrete_factor 10.0
-minimize        1.0e-10 1.0e-10 10000 10000
+minimize        1.0e-10 1.0e-10 1000 100
diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spin.bfo_min_lbfgs
similarity index 97%
rename from examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
rename to examples/SPIN/spinmin/in.spin.bfo_min_lbfgs
index 56cd6b8fae..055903ab04 100644
--- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
+++ b/examples/SPIN/spinmin/in.spin.bfo_min_lbfgs
@@ -52,4 +52,4 @@ dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
 min_style	spin/lbfgs
 # min_modify 	line spin_cubic discrete_factor 10.0
 min_modify	norm max
-minimize        1.0e-15 1.0e-10 10000 1000
+minimize        1.0e-15 1.0e-10 1000 100
diff --git a/examples/SPIN/spinmin/in.spinmin.iron b/examples/SPIN/spinmin/in.spin.iron_min
similarity index 94%
rename from examples/SPIN/spinmin/in.spinmin.iron
rename to examples/SPIN/spinmin/in.spin.iron_min
index ebbd229b89..9ed07eccc7 100644
--- a/examples/SPIN/spinmin/in.spinmin.iron
+++ b/examples/SPIN/spinmin/in.spin.iron_min
@@ -9,7 +9,7 @@ atom_style 	spin
 atom_modify 	map array 
 
 lattice 	bcc 2.8665
-region 		box block 0.0 4.0 0.0 4.0 0.0 4.0
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
 create_box 	1 box
 create_atoms 	1 box
 
@@ -52,4 +52,4 @@ dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[
 
 min_style	spin
 min_modify 	alpha_damp 1.0 discrete_factor 10.0
-minimize        1.0e-10 1.0e-10 100000 1000
+minimize        1.0e-10 1.0e-10 1000 100
diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1
new file mode 100644
index 0000000000..61b6ad8700
--- /dev/null
+++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1
@@ -0,0 +1,148 @@
+LAMMPS (30 Oct 2019)
+# bfo in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 5780 atoms
+  create_atoms CPU = 0.00107217 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+  5780 settings made for spin/random
+
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+#pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+#fix 		1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          50
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin
+min_modify 	alpha_damp 1.0 discrete_factor 10.0
+minimize        1.0e-10 0.0 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.1
+  ghost atom cutoff = 6.1
+  binsize = 3.05, bins = 45 45 7
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/magelec, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng 
+       0                    0   0.0100717228668283   -0.163834417271778     14831.3069413956                    0  -0.0819172086358848 
+      50                0.005 0.000106105812337003    -128.307447484203    0.104264818055985                    0    -64.1537237421011 
+     100                 0.01 7.95347901119144e-06    -131.449389798071   0.0221943604064967                    0    -65.7246948990356 
+     150                0.015 5.63006161138875e-07    -132.296453030419   0.0085472877724348                    0    -66.1482265152089 
+     200                 0.02 5.07390677383517e-07    -132.622857703805  0.00361380451198708                    0    -66.3114288519012 
+     250                0.025 3.28458336892231e-07    -132.774411992703  0.00187753161968493                    0    -66.3872059963511 
+     300                 0.03 1.93294839202864e-07    -132.861283726084  0.00121374398924599                    0    -66.4306418630428 
+     350                0.035 1.13872157437693e-07    -132.923137019136 0.000954736871701507                    0    -66.4615685095675 
+     400                 0.04 6.42075545620808e-08    -132.975239148591 0.000854064736183609                    0    -66.4876195742954 
+     450                0.045 3.44210513403008e-08    -133.023523287306 0.000812909459005007                    0    -66.5117616436536 
+     500                 0.05 1.80394981485933e-08    -133.070071976252 0.000789742875305133                    0    -66.5350359881254 
+     550                0.055 9.54697157105863e-09     -133.11541233939 0.000769860218895372                    0    -66.5577061696963 
+     600                 0.06 5.22455110720346e-09    -133.159676447906 0.000752941158466282                    0    -66.5798382239526 
+     650                0.065 2.95172977724016e-09    -133.203196195612 0.000745065216626277                    0    -66.6015980978057 
+     700                 0.07  1.6727567441294e-09    -133.246696814329 0.000752898926000619                    0    -66.6233484071653 
+     750                0.075 9.17127001723567e-10    -133.291227007554 0.000780491405791262                    0    -66.6456135037769 
+     800                 0.08 4.72669535949609e-10    -133.337962593396 0.000827942834401386                    0    -66.6689812966976 
+     850                0.085 2.25696738407094e-10    -133.387945245851 0.000890246383931885                    0    -66.6939726229243 
+     900                 0.09  1.0030717061716e-10    -133.441737087546 0.000955403731484674                    0     -66.720868543773 
+     950                0.095 4.19867626359036e-11    -133.498969798312  0.00100352240545389                    0    -66.7494848991554 
+    1000                  0.1 1.64283478182092e-11    -133.557979904763  0.00101162410316333                    0    -66.7789899523816 
+Loop time of 9.23057 on 1 procs for 1000 steps with 5780 atoms
+
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+      -0.0819172086359      -66.778399627     -66.7789899524
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 8.7576     | 8.7576     | 8.7576     |   0.0 | 94.88
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.023815   | 0.023815   | 0.023815   |   0.0 |  0.26
+Output  | 0.31665    | 0.31665    | 0.31665    |   0.0 |  3.43
+Modify  | 0.029446   | 0.029446   | 0.029446   |   0.0 |  0.32
+Other   |            | 0.1031     |            |       |  1.12
+
+Nlocal:    5780 ave 5780 max 5780 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1065 ave 1065 max 1065 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  92480 ave 92480 max 92480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 92480
+Ave neighs/atom = 16
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:09
diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4
new file mode 100644
index 0000000000..efc4628b9e
--- /dev/null
+++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4
@@ -0,0 +1,148 @@
+LAMMPS (30 Oct 2019)
+# bfo in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
+  2 by 2 by 1 MPI processor grid
+create_atoms 	1 box
+Created 5780 atoms
+  create_atoms CPU = 0.00102711 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+  5780 settings made for spin/random
+
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+#pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+#fix 		1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          50
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin
+min_modify 	alpha_damp 1.0 discrete_factor 10.0
+minimize        1.0e-10 0.0 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.1
+  ghost atom cutoff = 6.1
+  binsize = 3.05, bins = 45 45 7
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/magelec, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng 
+       0                    0   0.0100717228668283   -0.162177519662199      14970.709092345                    0   -0.157514482753586 
+      50                0.005 0.000134061770654521    -128.226118665465    0.102634444037434                    0    -128.286182424672 
+     100                 0.01 7.67769618983817e-06    -131.374599259781   0.0222596977749883                    0    -131.428418504308 
+     150                0.015 6.02904602224806e-07    -132.224372015825  0.00974271828169071                    0    -132.273190134602 
+     200                 0.02 6.50197247050491e-07    -132.573383315469  0.00374227079785921                    0    -132.617565541034 
+     250                0.025  4.4053438575152e-07    -132.729743470508   0.0019334097282578                    0    -132.770567114743 
+     300                 0.03 2.78356316513274e-07    -132.819255077939  0.00124938353773497                    0    -132.857574876413 
+     350                0.035 1.79684785125388e-07    -132.882714312877 0.000973166792896165                    0    -132.919261229742 
+     400                 0.04 1.10949878459078e-07    -132.935357748213 0.000852955460997588                    0    -132.970786605995 
+     450                0.045 6.49064465617817e-08    -132.982991683198 0.000790741148426224                    0    -133.017887798927 
+     500                 0.05 3.70514666559952e-08    -133.027689959766  0.00074794913288275                    0     -133.06256199189 
+     550                0.055 2.12433814830885e-08    -133.070148920145  0.00071263732127117                    0    -133.105417593745 
+     600                 0.06 1.24676590171361e-08    -133.110772798503 0.000685051841817325                    0     -133.14676746928 
+     650                0.065 7.53611859129351e-09    -133.150126417754 0.000669443562813208                    0    -133.187094895708 
+     700                 0.07 4.63539338651321e-09    -133.189024073453 0.000669619853917953                    0    -133.227152349439 
+     750                0.075 2.82145833974835e-09     -133.22844627026 0.000687338035086961                    0    -133.267881315198 
+     800                 0.08 1.64378151566173e-09    -133.269413776733 0.000722197692175127                    0    -133.310284062463 
+     850                0.085   8.883310104497e-10    -133.312863108454 0.000771645398804486                    0    -133.355293578462 
+     900                 0.09 4.33874801863461e-10    -133.359507749172 0.000830255722998156                    0    -133.403626236688 
+     950                0.095  1.8812784924272e-10    -133.409630495316 0.000888348219681112                    0    -133.455560507802 
+    1000                  0.1 7.17748875671948e-11    -133.462806227865 0.000931427722404681                    0    -133.510640942679 
+Loop time of 2.53419 on 4 procs for 1000 steps with 5780 atoms
+
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+       -0.157514482754     -133.509516066     -133.510640943
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.2697     | 2.2995     | 2.3564     |   2.2 | 90.74
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.05711    | 0.11414    | 0.14368    |  10.1 |  4.50
+Output  | 0.084883   | 0.084915   | 0.084985   |   0.0 |  3.35
+Modify  | 0.0071826  | 0.0072024  | 0.0072234  |   0.0 |  0.28
+Other   |            | 0.02847    |            |       |  1.12
+
+Nlocal:    1445 ave 1445 max 1445 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    555 ave 555 max 555 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  23120 ave 23120 max 23120 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 92480
+Ave neighs/atom = 16
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1
new file mode 100644
index 0000000000..ffd244b146
--- /dev/null
+++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1
@@ -0,0 +1,141 @@
+LAMMPS (30 Oct 2019)
+# bfo in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 5780 atoms
+  create_atoms CPU = 0.00135589 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+  5780 settings made for spin/random
+
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+# pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          100
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin/cg
+# min_modify 	line spin_none discrete_factor 10.0
+minimize        1.0e-10 1.0e-10 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.1
+  ghost atom cutoff = 6.1
+  binsize = 3.05, bins = 45 45 7
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/magelec, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng 
+       0                    0   0.0100717228668283   -0.163834417271778     14831.3069413956                    0  -0.0819172086358848 
+     100                 0.01 8.80197005314557e-06     -132.80634639767  0.00226660536216922                    0    -66.4031731988347 
+     200                 0.02 6.70903250218956e-06    -133.127078243354  0.00103783628361662                    0     -66.563539121677 
+     300                 0.03  4.5381603452565e-06    -133.471076972345  0.00144833375067451                    0    -66.7355384861738 
+     400                 0.04 9.04820921016732e-07    -133.767843456662 0.000682239601485924                    0    -66.8839217283314 
+     500                 0.05  1.6866160174916e-06    -133.893922160731  0.00032462625992713                    0     -66.946961080365 
+     600                 0.06 1.78038217785001e-06    -133.957222680701 0.000160730704849448                    0    -66.9786113403509 
+     700                 0.07 1.49199057723078e-06    -133.987255887786 7.39864656758093e-05                    0    -66.9936279438931 
+     800                 0.08 1.15173756711067e-06    -134.000921126053 3.33959465206462e-05                    0    -67.0004605630278 
+     900                 0.09 8.48526364752965e-07    -134.007049858868 1.49345737358251e-05                    0    -67.0035249294347 
+    1000                  0.1 6.10346492876059e-07    -134.009791515671 6.71648807105468e-06                    0    -67.0048957578347 
+Loop time of 9.4449 on 1 procs for 1000 steps with 5780 atoms
+
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+      -0.0819172086359     -67.0048809251     -67.0048957578
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 2.122e-314 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 8.7686     | 8.7686     | 8.7686     |   0.0 | 92.84
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.02386    | 0.02386    | 0.02386    |   0.0 |  0.25
+Output  | 0.31808    | 0.31808    | 0.31808    |   0.0 |  3.37
+Modify  | 0.029416   | 0.029416   | 0.029416   |   0.0 |  0.31
+Other   |            | 0.305      |            |       |  3.23
+
+Nlocal:    5780 ave 5780 max 5780 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1065 ave 1065 max 1065 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  92480 ave 92480 max 92480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 92480
+Ave neighs/atom = 16
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:09
diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4
new file mode 100644
index 0000000000..730bf477d4
--- /dev/null
+++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4
@@ -0,0 +1,141 @@
+LAMMPS (30 Oct 2019)
+# bfo in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
+  2 by 2 by 1 MPI processor grid
+create_atoms 	1 box
+Created 5780 atoms
+  create_atoms CPU = 0.00138712 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+  5780 settings made for spin/random
+
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+# pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          100
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin/cg
+# min_modify 	line spin_none discrete_factor 10.0
+minimize        1.0e-10 1.0e-10 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.1
+  ghost atom cutoff = 6.1
+  binsize = 3.05, bins = 45 45 7
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/magelec, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng 
+       0                    0   0.0100717228668283   -0.162177519662199      14970.709092345                    0   -0.157514482753586 
+     100                 0.01 8.97646420936397e-06    -132.756468673032  0.00226858475243123                    0     -132.79881239587 
+     200                 0.02  5.7049674439631e-06    -133.065966570145 0.000924384747875186                    0    -133.105411060402 
+     300                 0.03 7.08166486348038e-06    -133.359072681024  0.00128114254070688                    0    -133.406669528642 
+     400                 0.04 4.60224970353229e-06    -133.668643035703 0.000822334798448062                    0    -133.725353643022 
+     500                 0.05 3.13737045264193e-06    -133.819548711647 0.000369678417461456                    0    -133.878037514585 
+     600                 0.06 2.55239214469856e-06    -133.889302880669   0.0001696142482835                    0    -133.948327309746 
+     700                 0.07 1.92236411979341e-06    -133.920147501261 7.31985644003847e-05                    0    -133.979597440788 
+     800                 0.08 1.40879742055238e-06    -133.933445418833 3.19349095035109e-05                    0    -133.993344750158 
+     900                 0.09 1.02629246257047e-06    -133.939321574068 1.44399877051467e-05                    0    -133.999611147322 
+    1000                  0.1 7.52253147824893e-07    -133.942032102451 6.85789018963965e-06                    0    -134.002604512509 
+Loop time of 2.49676 on 4 procs for 1000 steps with 5780 atoms
+
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+       -0.157514482754      -134.00257032     -134.002604513
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.2509     | 2.2589     | 2.2629     |   0.3 | 90.47
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.06036    | 0.064254   | 0.072356   |   1.9 |  2.57
+Output  | 0.084002   | 0.085009   | 0.085985   |   0.3 |  3.40
+Modify  | 0.0072496  | 0.0072694  | 0.0073116  |   0.0 |  0.29
+Other   |            | 0.08134    |            |       |  3.26
+
+Nlocal:    1445 ave 1445 max 1445 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    555 ave 555 max 555 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  23120 ave 23120 max 23120 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 92480
+Ave neighs/atom = 16
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:02
diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1
new file mode 100644
index 0000000000..a8685eb2cf
--- /dev/null
+++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1
@@ -0,0 +1,139 @@
+LAMMPS (30 Oct 2019)
+# bfo in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 1.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 1156 atoms
+  create_atoms CPU = 0.00136805 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+  1156 settings made for spin/random
+
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+#pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          50
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin/lbfgs
+# min_modify 	line spin_cubic discrete_factor 10.0
+min_modify	norm max
+minimize        1.0e-15 1.0e-10 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.1
+  ghost atom cutoff = 6.1
+  binsize = 3.05, bins = 45 45 2
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/magelec, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng 
+       0                    0   0.0205636053306396   -0.218504643888467     1537.40479337332                    0   -0.109252321944233 
+      50                0.005 0.000800557938107919    -19.2937186217138    0.293526226015746                    0    -9.65918446070018 
+     100                 0.01 0.000434178067296136    -19.6225314972776    0.136842093090897                    0    -9.81803976806459 
+     150                0.015 9.48307628510239e-06    -19.7062424007137 0.000835148627123792                    0    -9.85315267460932 
+     200                 0.02 9.40072944704056e-06    -19.7072931204571 7.72334770010361e-06                    0    -9.85364693487844 
+     250                0.025 5.05117500164935e-07    -19.7072952885901 5.72437821949831e-08                    0    -9.85364764712939 
+     300                 0.03 2.15063977474981e-09     -19.707295295749 2.09970244523395e-12                    0     -9.8536476478746 
+     303               0.0303 1.43831710574092e-09    -19.7072952957498 1.70336397715489e-13                    0    -9.85364764787493 
+Loop time of 0.335897 on 1 procs for 303 steps with 1156 atoms
+
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+       -0.109252321944     -9.85364764787     -9.85364764787
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 303 303
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.28129    | 0.28129    | 0.28129    |   0.0 | 83.74
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0010796  | 0.0010796  | 0.0010796  |   0.0 |  0.32
+Output  | 0.017942   | 0.017942   | 0.017942   |   0.0 |  5.34
+Modify  | 0.001771   | 0.001771   | 0.001771   |   0.0 |  0.53
+Other   |            | 0.03382    |            |       | 10.07
+
+Nlocal:    1156 ave 1156 max 1156 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    213 ave 213 max 213 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  9248 ave 9248 max 9248 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9248
+Ave neighs/atom = 8
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4
new file mode 100644
index 0000000000..f2756d0f5e
--- /dev/null
+++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4
@@ -0,0 +1,139 @@
+LAMMPS (30 Oct 2019)
+# bfo in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	sc 3.96
+Lattice spacing in x,y,z = 3.96 3.96 3.96
+region 		box block 0.0 34.0 0.0 34.0 0.0 1.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
+  2 by 2 by 1 MPI processor grid
+create_atoms 	1 box
+Created 1156 atoms
+  create_atoms CPU = 0.000981808 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 1.0
+set 		group all spin/random 11 2.50
+  1156 settings made for spin/random
+
+pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
+pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965
+#pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
+pair_coeff 	* * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
+pair_coeff 	* * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          50
+thermo_style    custom step time v_magnorm v_emag v_tmag temp etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin/lbfgs
+# min_modify 	line spin_cubic discrete_factor 10.0
+min_modify	norm max
+minimize        1.0e-15 1.0e-10 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.1
+  ghost atom cutoff = 6.1
+  binsize = 3.05, bins = 45 45 2
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair spin/magelec, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair spin/dmi, perpetual, copy from (1)
+      attributes: full, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes
+Step Time v_magnorm v_emag v_tmag Temp TotEng 
+       0                    0   0.0205636053306396   -0.217760509274282     1541.29975585882                    0   -0.217230771393012 
+      50                0.005 0.000966655616837406    -19.2878369426356    0.312860071233841                    0    -19.3229939390148 
+     100                 0.01  0.00154452800191107    -19.5948898197917    0.365367666925029                    0    -19.6389064900413 
+     150                0.015 4.89955946750017e-05    -19.6962580067431 0.000385536538802408                    0    -19.7047140195852 
+     200                 0.02 5.66300530875654e-05    -19.6975252647309  9.8679922880911e-05                    0    -19.7059140354146 
+     250                0.025 5.21141123128679e-08    -19.6975359469038 2.52554968535685e-09                    0    -19.7059189333986 
+     300                 0.03  2.9845103782958e-09    -19.6975359475094 2.31782597655471e-11                    0    -19.7059191124033 
+     342               0.0342  1.0526549233076e-10    -19.6975359475123 3.65641352240487e-16                    0    -19.7059191178145 
+Loop time of 0.117672 on 4 procs for 342 steps with 1156 atoms
+
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = force tolerance
+  Energy initial, next-to-last, final = 
+       -0.217230771393     -19.7059191178     -19.7059191178
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 342 342
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.084558   | 0.086668   | 0.091471   |   1.0 | 73.65
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0052197  | 0.010042   | 0.012191   |   2.8 |  8.53
+Output  | 0.0050647  | 0.0050726  | 0.0050921  |   0.0 |  4.31
+Modify  | 0.00052595 | 0.00053537 | 0.00055242 |   0.0 |  0.45
+Other   |            | 0.01535    |            |       | 13.05
+
+Nlocal:    289 ave 289 max 289 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    111 ave 111 max 111 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  2312 ave 2312 max 2312 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 9248
+Ave neighs/atom = 8
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1
new file mode 100644
index 0000000000..6df5959c0b
--- /dev/null
+++ b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1
@@ -0,0 +1,126 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.000965834 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin/random 31 2.2
+  250 settings made for spin/random
+#set 		group all spin 2.2 1.0 1.0 -1.0
+
+pair_style 	spin/exchange 3.5
+pair_coeff 	* * exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+#fix 		1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
+fix 		1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          100
+thermo_style    custom step time v_magx v_magz v_magnorm v_tmag etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin
+min_modify 	alpha_damp 1.0 discrete_factor 10.0
+minimize        1.0e-10 1.0e-10 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.6
+  ghost atom cutoff = 3.6
+  binsize = 1.8, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes
+Step Time v_magx v_magz v_magnorm v_tmag TotEng 
+       0                    0  -0.0285071136621457 -0.00948990815281275   0.0764569750905723     5048.56076237679   -0.354774619362398 
+     100                 0.01   -0.584953861980204  -0.0517163256267969    0.999992350892306 6.25556948778472e-05    -25.2894057771132 
+     200                 0.02   -0.584864756506845  -0.0547143484057153    0.999999990495506 3.49782260454062e-06     -25.289435991418 
+     300                 0.03     -0.5847600493607  -0.0578846348986585    0.999999999988174 3.83095226805016e-06    -25.2894449433165 
+     400                 0.04   -0.584642875238893  -0.0612373075362701    0.999999999999986 4.28575832708226e-06    -25.2894549277735 
+     500                 0.05   -0.584511765589529  -0.0647826190376231                    1 4.79421486949086e-06    -25.2894660972709 
+     600                 0.06   -0.584365074206159  -0.0685313536438759                    1 5.36242072641834e-06    -25.2894785912384 
+     700                 0.07   -0.584200963215273   -0.072494846958872                    1 5.99725249459222e-06    -25.2894925651485 
+     800                 0.08   -0.584017381477007  -0.0766850043611195    0.999999999999999 6.70634191991825e-06     -25.289508192325 
+     900                 0.09   -0.583812040722351  -0.0811143180675364    0.999999999999999 7.49814943594148e-06    -25.2895256658925 
+    1000                  0.1   -0.583582389243979  -0.0857958823565731    0.999999999999998 8.38204259112222e-06    -25.2895452009133 
+Loop time of 0.195254 on 1 procs for 1000 steps with 250 atoms
+
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+       -0.354774619362     -25.2895449946     -25.2895452009
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.17668    | 0.17668    | 0.17668    |   0.0 | 90.49
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0052176  | 0.0052176  | 0.0052176  |   0.0 |  2.67
+Output  | 0.0067751  | 0.0067751  | 0.0067751  |   0.0 |  3.47
+Modify  | 0.0013788  | 0.0013788  | 0.0013788  |   0.0 |  0.71
+Other   |            | 0.005203   |            |       |  2.66
+
+Nlocal:    250 ave 250 max 250 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    315 ave 315 max 315 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  3200 ave 3200 max 3200 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3200
+Ave neighs/atom = 12.8
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4
new file mode 100644
index 0000000000..b0cdd4f94a
--- /dev/null
+++ b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4
@@ -0,0 +1,126 @@
+LAMMPS (30 Oct 2019)
+# bcc iron in a 3d periodic box
+
+units 		metal
+dimension 	3
+boundary 	p p f
+atom_style 	spin
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.000759125 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin/random 31 2.2
+  250 settings made for spin/random
+#set 		group all spin 2.2 1.0 1.0 -1.0
+
+pair_style 	spin/exchange 3.5
+pair_coeff 	* * exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+#fix 		1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
+fix 		1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
+fix_modify	1 energy yes
+
+timestep	0.0001
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo          100
+thermo_style    custom step time v_magx v_magz v_magnorm v_tmag etotal
+thermo_modify   format float %20.15g
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+min_style	spin
+min_modify 	alpha_damp 1.0 discrete_factor 10.0
+minimize        1.0e-10 1.0e-10 1000 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
+WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.6
+  ghost atom cutoff = 3.6
+  binsize = 1.8, bins = 8 8 8
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.828 | 6.829 | 6.829 Mbytes
+Step Time v_magx v_magz v_magnorm v_tmag TotEng 
+       0                    0  -0.0285071136621457 -0.00948990815281275   0.0764569750905723      5048.5607623768   -0.701465876910695 
+     100                 0.01   -0.584953861980204  -0.0517163256267969    0.999992350892306 6.25556948778489e-05    -50.5787443620229 
+     200                 0.02   -0.584864756506845  -0.0547143484057154    0.999999990495506 3.49782260454051e-06    -50.5787971409246 
+     300                 0.03     -0.5847600493607  -0.0578846348986585    0.999999999988173 3.83095226804998e-06    -50.5788061208592 
+     400                 0.04   -0.584642875238891    -0.06123730753627    0.999999999999984 4.28575832708228e-06    -50.5788161053499 
+     500                 0.05   -0.584511765589526  -0.0647826190376232    0.999999999999999 4.79421486949061e-06    -50.5788272748473 
+     600                 0.06   -0.584365074206158  -0.0685313536438759    0.999999999999999 5.36242072641826e-06    -50.5788397688148 
+     700                 0.07   -0.584200963215272  -0.0724948469588718                    1 5.99725249459218e-06    -50.5788537427249 
+     800                 0.08   -0.584017381477007  -0.0766850043611196                    1  6.7063419199184e-06    -50.5788693699014 
+     900                 0.09   -0.583812040722352  -0.0811143180675365    0.999999999999998 7.49814943594153e-06    -50.5788868434688 
+    1000                  0.1   -0.583582389243979  -0.0857958823565732    0.999999999999999 8.38204259112203e-06    -50.5789063784897 
+Loop time of 0.0845464 on 4 procs for 1000 steps with 250 atoms
+
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max iterations
+  Energy initial, next-to-last, final = 
+       -0.701465876911     -50.5789061722     -50.5789063785
+  Force two-norm initial, final = 0 0
+  Force max component initial, final = 0 0
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 1000 1000
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.043007   | 0.045307   | 0.04776    |   0.8 | 53.59
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.026827   | 0.029139   | 0.031438   |   1.0 | 34.47
+Output  | 0.0023198  | 0.0023302  | 0.0023572  |   0.0 |  2.76
+Modify  | 0.00041103 | 0.0004673  | 0.00054026 |   0.0 |  0.55
+Other   |            | 0.007303   |            |       |  8.64
+
+Nlocal:    62.5 ave 65 max 60 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    217.5 ave 240 max 195 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  800 ave 825 max 775 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 3200
+Ave neighs/atom = 12.8
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/SPIN/test_problems/README b/examples/SPIN/test_problems/README
new file mode 100644
index 0000000000..5557e3d42b
--- /dev/null
+++ b/examples/SPIN/test_problems/README
@@ -0,0 +1,47 @@
+** The objective of the benchmark examples in this directory 
+   is the following twofold: 
+- verify the implementation of the LAMMPS' SPIN package by 
+  comparing its results to well-known analytic results, or 
+  to simple test problems,
+- provide users with simple comparisons, allowing them to 
+  better understand what is implemented in the code.
+
+The LAMMPS input file (bench-*) can be modified, as well as the
+associated python script, in order to try different comparisons.
+
+All scripts can be run by executing the shell script from its
+directory. Example:
+./run-bench-exchange.sh from the benchmarck_damped_exchange/
+directory. 
+
+** Below a brief description of the different benchmark 
+   problems:
+
+- benchmarck_damped_precession:
+  simulates the damped precession of a single spin in a magnetic
+  field. 
+  Run as: ./run-bench-prec.sh
+  Output: x, y and z components of the magnetization, and
+  magnetic energy.
+
+- benchmarck_damped_exchange:
+  simulates two spins interacting through the exchange
+  interaction. The parameters in the LAMMPS input script
+  (bench-spin-precession.in) are calibrated to match the
+  exchange definition in the python script (llg_exchange.py). 
+  Run as: ./run-bench-exchange.sh
+  Output: average magnetization resulting from the damped 
+  precession of the two interacting spins. Also plots the 
+  evolution of the magnetic energy.
+  
+- benchmarck_langevin_precession:
+  simulates a single spin in a magnetic field and in contact
+  with a thermal bath, and compares the statistical averages of 
+  the output to the analytical result of the Langevin function. 
+  Run as: ./run-bench-prec.sh
+  Output: statistical average of the z-component of the
+  magnetization (along the applied field) and of the magnetic
+  energy versus temperature. Comparison to the Langevin function
+  results (computed by the python script).
+  Note: This example is a reworked version of a test problem 
+  provided by Martin Kroger (ETHZ).  
diff --git a/examples/SPIN/test_problems/validation_damped_exchange/bench-spin-precession.in b/examples/SPIN/test_problems/validation_damped_exchange/bench-spin-precession.in
new file mode 100644
index 0000000000..0ca49364d2
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_damped_exchange/bench-spin-precession.in
@@ -0,0 +1,39 @@
+#LAMMPS in.run 
+ 
+units           metal
+atom_style      spin
+atom_modify     map array
+boundary        f f f 
+
+read_data	two_spins.data
+
+pair_style      spin/exchange 3.1
+pair_coeff	* * exchange 3.1 11.254 0.0 1.0
+
+group bead      type 1  
+ 
+variable        H equal 0.0
+variable        Kan equal 0.0
+variable        Temperature equal 0.0 
+variable        RUN equal 30000
+
+fix             1 all nve/spin lattice no
+fix             2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
+fix_modify      2 energy yes
+fix             3 all langevin/spin ${Temperature} 0.01 12345
+
+compute		out_mag    all spin
+compute		out_pe     all pe
+
+variable	magx      equal c_out_mag[1]
+variable	magy      equal c_out_mag[2]
+variable	magz      equal c_out_mag[3]
+variable	magnorm   equal c_out_mag[4]
+variable	emag      equal c_out_mag[5]
+
+thermo_style    custom step time v_magx v_magy v_magz v_emag pe etotal
+thermo          10
+
+timestep	0.0001
+
+run             ${RUN}
diff --git a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py
new file mode 100755
index 0000000000..dd1c543bb3
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py
@@ -0,0 +1,70 @@
+#!/usr/bin/env python3
+
+import numpy as np , pylab, tkinter
+import math
+import matplotlib.pyplot as plt
+import mpmath as mp
+
+hbar=0.658212           # Planck's constant (eV.fs/rad)
+J0=0.05                 # per-neighbor exchange interaction (eV)
+S1 = np.array([1.0, 0.0, 0.0])
+S2 = np.array([0.0, 1.0, 0.0])
+alpha=0.01              # damping coefficient
+pi=math.pi
+
+N=30000                 # number of timesteps
+dt=0.1                  # timestep (fs)
+
+# Rodrigues rotation formula
+def rotation_matrix(axis, theta):
+  """
+  Return the rotation matrix associated with counterclockwise
+  rotation about the given axis by theta radians
+  """
+  axis = np.asarray(axis)
+  a = math.cos(theta / 2.0)
+  b, c, d = -axis * math.sin(theta / 2.0)
+  aa, bb, cc, dd = a * a, b * b, c * c, d * d
+  bc, ad, ac, ab, bd, cd = b * c, a * d, a * c, a * b, b * d, c * d
+  return np.array([[aa + bb - cc - dd, 2 * (bc + ad), 2 * (bd - ac)],
+      [2 * (bc - ad), aa + cc - bb - dd, 2 * (cd + ab)],
+      [2 * (bd + ac), 2 * (cd - ab), aa + dd - bb - cc]])
+
+# calculating precession field of spin Sr
+def calc_rot_vector(Sr,Sf):
+  rot = (J0/hbar)*(Sf-alpha*np.cross(Sf,Sr))/(1.0+alpha**2)
+  return rot
+  
+# second-order ST decomposition as implemented in LAMMPS 
+for t in range (0,N):
+  # advance s1 by dt/4
+  wf1 = calc_rot_vector(S1,S2)
+  theta=dt*np.linalg.norm(wf1)*0.25
+  axis=wf1/np.linalg.norm(wf1)
+  S1 = np.dot(rotation_matrix(axis, theta), S1)
+  # advance s2 by dt/2
+  wf2 = calc_rot_vector(S2,S1)
+  theta=dt*np.linalg.norm(wf2)*0.5
+  axis=wf2/np.linalg.norm(wf2)
+  S2 = np.dot(rotation_matrix(axis, theta), S2)
+  # advance s1 by dt/2
+  wf1 = calc_rot_vector(S1,S2)
+  theta=dt*np.linalg.norm(wf1)*0.5
+  axis=wf1/np.linalg.norm(wf1)
+  S1 = np.dot(rotation_matrix(axis, theta), S1)
+  # advance s2 by dt/2
+  wf2 = calc_rot_vector(S2,S1)
+  theta=dt*np.linalg.norm(wf2)*0.5
+  axis=wf2/np.linalg.norm(wf2)
+  S2 = np.dot(rotation_matrix(axis, theta), S2)
+  # advance s1 by dt/4
+  wf1 = calc_rot_vector(S1,S2)
+  theta=dt*np.linalg.norm(wf1)*0.25
+  axis=wf1/np.linalg.norm(wf1)
+  S1 = np.dot(rotation_matrix(axis, theta), S1)
+  # calc. average magnetization
+  Sm = (S1+S2)*0.5
+  # calc. energy
+  en = -J0*(np.dot(S1,S2))
+  # print res. in ps for comparison with LAMMPS
+  print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en)
diff --git a/examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py b/examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py
new file mode 100755
index 0000000000..bbc7c8f54e
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py
@@ -0,0 +1,44 @@
+#!/usr/bin/env python3
+
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+import sys, string, os
+
+
+argv = sys.argv
+if len(argv) != 3:
+  print("Syntax: ./plot_precession.py res_lammps.dat res_llg.dat")
+  sys.exit()
+
+lammps_file = sys.argv[1]
+llg_file = sys.argv[2]
+
+t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,e_lmp = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,7),unpack=True)
+t_llg,Sx_llg,Sy_llg,Sz_llg,e_llg = np.loadtxt(llg_file,skiprows=0, usecols=(0,1,2,3,4),unpack=True)
+
+plt.figure()
+plt.subplot(411)
+plt.ylabel('Sx')
+plt.plot(t_lmp, Sx_lmp, 'b-', label='LAMMPS')
+plt.plot(t_llg, Sx_llg, 'r--', label='LLG')
+
+plt.subplot(412)
+plt.ylabel('Sy')
+plt.plot(t_lmp, Sy_lmp, 'b-', label='LAMMPS')
+plt.plot(t_llg, Sy_llg, 'r--', label='LLG')
+
+plt.subplot(413)
+plt.ylabel('Sz')
+plt.plot(t_lmp, Sz_lmp, 'b-', label='LAMMPS')
+plt.plot(t_llg, Sz_llg, 'r--', label='LLG')
+
+plt.subplot(414)
+plt.ylabel('E (eV)')
+plt.plot(t_lmp, e_lmp, 'b-', label='LAMMPS')
+plt.plot(t_llg, e_llg, 'r--', label='LLG')
+
+plt.xlabel('time (in ps)')
+plt.legend()
+plt.show()
diff --git a/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh b/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh
new file mode 100755
index 0000000000..15de8d350e
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh
@@ -0,0 +1,19 @@
+#!/bin/bash
+
+# clean old res
+rm res_*.dat
+
+# compute Lammps 
+./../../../../src/lmp_serial \
+  -in bench-spin-precession.in 
+in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
+en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
+in="$(echo "$in+1" | bc -l)"
+en="$(echo "$en-$in" | bc -l)"
+tail -n +$in log.lammps | head -n $en > res_lammps.dat
+
+# compute Langevin
+python3 -m llg_exchange.py > res_llg.dat
+
+# plot results
+python3 -m plot_precession.py res_lammps.dat res_llg.dat
diff --git a/examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in b/examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in
new file mode 100644
index 0000000000..ed8a5caeaf
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in
@@ -0,0 +1,47 @@
+#LAMMPS in.run 
+ 
+units           metal
+atom_style      spin
+atom_modify     map array
+boundary        p p p
+
+# read_data     singlespin.data
+
+lattice         sc 3.0
+region          box block 0.0 1.0 0.0 1.0 0.0 1.0
+create_box      1 box
+create_atoms    1 box
+
+mass            1 1.0
+set             type 1 spin 2.0 1.0 0.0 0.0
+
+pair_style      spin/exchange 4.0
+pair_coeff      * * exchange 1.0 0.0 0.0 1.0
+
+group bead      type 1  
+ 
+variable        H equal 10.0
+variable        Kan equal 0.0
+variable        Temperature equal 0.0 
+variable        Nsteps equal 500000
+
+fix             1 all nve/spin lattice no
+fix             2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
+fix_modify      2 energy yes
+fix             3 all langevin/spin ${Temperature} 0.01 12345
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+
+thermo_style    custom step time v_magx v_magy v_magz v_emag pe etotal
+thermo          100
+
+timestep	0.0001
+
+run             ${Nsteps}
diff --git a/examples/SPIN/test_problems/validation_damped_precession/llg_precession.py b/examples/SPIN/test_problems/validation_damped_precession/llg_precession.py
new file mode 100755
index 0000000000..e8a46f389a
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_damped_precession/llg_precession.py
@@ -0,0 +1,52 @@
+#!/usr/bin/env python3
+
+import numpy as np , pylab, tkinter
+import math
+import matplotlib.pyplot as plt
+import mpmath as mp
+
+mub=5.78901e-5          # Bohr magneton (eV/T)
+hbar=0.658212           # Planck's constant (eV.fs/rad)
+g=2.0                   # Lande factor (adim)
+gyro=g*mub/hbar         # gyromag ratio (rad/fs/T)
+alpha=0.01              # damping coefficient
+pi=math.pi
+
+Bnrm=10.0               # mag. field (T)
+Bext = np.array([0.0, 0.0, 1.0])
+Sn = 2.0                # spin norm (in # of muB)
+S = np.array([1.0, 0.0, 0.0])
+
+N=500000                # number of timesteps
+dt=0.1                  # timestep (fs)
+
+# Rodrigues rotation formula
+def rotation_matrix(axis, theta):
+  """
+  Return the rotation matrix associated with counterclockwise
+  rotation about the given axis by theta radians
+  """
+  axis = np.asarray(axis)
+  a = math.cos(theta / 2.0)
+  b, c, d = -axis * math.sin(theta / 2.0)
+  aa, bb, cc, dd = a * a, b * b, c * c, d * d
+  bc, ad, ac, ab, bd, cd = b * c, a * d, a * c, a * b, b * d, c * d
+  return np.array([[aa + bb - cc - dd, 2 * (bc + ad), 2 * (bd - ac)],
+      [2 * (bc - ad), aa + cc - bb - dd, 2 * (cd + ab)],
+      [2 * (bd + ac), 2 * (cd - ab), aa + dd - bb - cc]])
+
+# calc. precession field
+def calc_rot_vector(Fi,Sp):
+  rot = gyro*Sn*Bnrm*(Fi-alpha*np.cross(Fi,Sp))
+  return rot
+  
+# np.set_printoptions(precision=4)
+for t in range (0,N):
+  wf = calc_rot_vector(Bext,S)
+  theta=dt*np.linalg.norm(wf)
+  axis=wf/np.linalg.norm(wf)
+  S = np.dot(rotation_matrix(axis, theta), S)
+  en = -hbar*gyro*Sn*Bnrm*np.dot(S,Bext)
+  # print res. in ps for comparison with LAMMPS
+  print(t*dt/1000.0,S[0],S[1],S[2],en)
+
diff --git a/examples/SPIN/test_problems/validation_damped_precession/plot_precession.py b/examples/SPIN/test_problems/validation_damped_precession/plot_precession.py
new file mode 100755
index 0000000000..9c07f1cefa
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_damped_precession/plot_precession.py
@@ -0,0 +1,45 @@
+#!/usr/bin/env python3
+
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+import sys, string, os
+
+
+argv = sys.argv
+if len(argv) != 3:
+  print("Syntax: ./plot_precession.py res_lammps.dat res_llg.dat")
+  sys.exit()
+
+lammps_file = sys.argv[1]
+llg_file = sys.argv[2]
+
+t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,en_lmp = np.loadtxt(lammps_file,
+        skiprows=0, usecols=(1,2,3,4,5),unpack=True)
+t_llg,Sx_llg,Sy_llg,Sz_llg,en_llg = np.loadtxt(llg_file, skiprows=0, usecols=(0,1,2,3,4),unpack=True)
+
+plt.figure()
+plt.subplot(411)
+plt.ylabel('Sx')
+plt.plot(t_lmp, Sx_lmp, 'b-', label='LAMMPS')
+plt.plot(t_llg, Sx_llg, 'r--', label='LLG')
+
+plt.subplot(412)
+plt.ylabel('Sy')
+plt.plot(t_lmp, Sy_lmp, 'b-', label='LAMMPS')
+plt.plot(t_llg, Sy_llg, 'r--', label='LLG')
+
+plt.subplot(413)
+plt.ylabel('Sz')
+plt.plot(t_lmp, Sz_lmp, 'b-', label='LAMMPS')
+plt.plot(t_llg, Sz_llg, 'r--', label='LLG')
+
+plt.subplot(414)
+plt.ylabel('En (eV)')
+plt.plot(t_lmp, en_lmp, 'b-', label='LAMMPS')
+plt.plot(t_llg, en_llg, 'r--', label='LLG')
+
+plt.xlabel('time (in ps)')
+plt.legend()
+plt.show()
diff --git a/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh b/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh
new file mode 100755
index 0000000000..49ebc2ac4e
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh
@@ -0,0 +1,19 @@
+#!/bin/bash
+
+# clean old res
+rm res_*.dat
+
+# compute Lammps 
+./../../../../src/lmp_serial \
+  -in bench-spin-precession.in 
+in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
+en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
+in="$(echo "$in+1" | bc -l)"
+en="$(echo "$en-$in" | bc -l)"
+tail -n +$in log.lammps | head -n $en > res_lammps.dat
+
+# compute Langevin
+python3 -m llg_precession.py > res_llg.dat
+
+# plot results
+python3 -m plot_precession.py res_lammps.dat res_llg.dat
diff --git a/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.template b/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.template
new file mode 100644
index 0000000000..52f6a105ea
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.template
@@ -0,0 +1,46 @@
+#LAMMPS in.run 
+ 
+units           metal
+atom_style      spin
+atom_modify     map array
+boundary        p p p
+
+# read_data     singlespin.data
+
+lattice         sc 3.0
+region          box block 0.0 1.0 0.0 1.0 0.0 1.0
+create_box      1 box
+create_atoms    1 box
+
+mass            1 1.0
+set             type 1 spin 1.0 0.0 0.0 1.0
+
+# defines a pair/style for neighbor list, but do not use it
+pair_style      spin/exchange 4.0
+pair_coeff      * * exchange 1.0 0.0 0.0 1.0
+
+group bead      type 1  
+ 
+variable        H equal 10.0
+variable        Kan equal 0.0
+variable        Temperature equal temperature
+variable        RUN equal 1000000
+
+fix             1 all nve/spin lattice no
+fix             2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
+fix_modify      2 energy yes
+fix             3 all langevin/spin ${Temperature} 0.01 12345
+
+compute         compute_spin all spin
+compute         outsp all property/atom spx spy spz sp
+compute         magsz all reduce ave c_outsp[3]
+
+thermo          50000
+thermo_style    custom step time temp vol pe c_compute_spin[5] etotal  
+
+variable        magnetic_energy equal c_compute_spin[5]
+
+fix             avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_magsz v_magnetic_energy file average_spin
+
+timestep        0.1
+run             ${RUN}
diff --git a/examples/SPIN/test_problems/validation_langevin_precession/langevin.py b/examples/SPIN/test_problems/validation_langevin_precession/langevin.py
new file mode 100755
index 0000000000..7acb780143
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_langevin_precession/langevin.py
@@ -0,0 +1,27 @@
+#!/usr/bin/env python3
+
+#Program fitting the exchange interaction
+#Model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+import mpmath as mp
+# from scipy.optimize import curve_fit
+# from decimal import *
+
+mub=5.78901e-5          # Bohr magneton (eV/T)
+kb=8.617333262145e-5    # Boltzman constant (eV/K)
+g=2.0                   # Lande factor (adim)
+
+Hz=10.0                # mag. field (T)
+
+#Definition of the Langevin function
+def func(t):
+    return mp.coth(g*mub*Hz/(kb*t))-1.0/(g*mub*Hz/(kb*t))
+
+npoints=200
+ti=0.01
+tf=20.0
+for i in range (0,npoints): 
+    temp=ti+i*(tf-ti)/npoints
+    print('%lf %lf %lf' % (temp,func(temp),-g*mub*Hz*func(temp)))
+
diff --git a/examples/SPIN/test_problems/validation_langevin_precession/plot_precession.py b/examples/SPIN/test_problems/validation_langevin_precession/plot_precession.py
new file mode 100755
index 0000000000..0141af56a0
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_langevin_precession/plot_precession.py
@@ -0,0 +1,37 @@
+#!/usr/bin/env python3
+
+#Program fitting the exchange interaction
+#Model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+import sys, string, os
+
+
+argv = sys.argv
+if len(argv) != 3:
+  print("Syntax: ./plot_precession.py res_lammps.dat res_langevin.dat")
+  sys.exit()
+
+lammps_file = sys.argv[1]
+langevin_file = sys.argv[2]
+
+T_lmp,S_lmp,E_lmp = np.loadtxt(lammps_file, skiprows=0, usecols=(0,2,3),unpack=True)
+T_lan,S_lan,E_lan = np.loadtxt(langevin_file, skiprows=0, usecols=(0,1,2),unpack=True)
+
+plt.figure()
+plt.subplot(211)
+plt.ylabel('<Sz>')
+plt.plot(T_lmp, S_lmp, 'b-', label='LAMMPS')
+plt.plot(T_lan, S_lan, 'r--', label='Langevin')
+
+plt.subplot(212)
+plt.ylabel('E (in eV)')
+plt.plot(T_lmp, E_lmp, 'b-', label='LAMMPS')
+plt.plot(T_lan, E_lan, 'r--', label='Langevin')
+
+plt.xlabel('T (in K)')
+pylab.xlim([0,20.0])
+plt.legend()
+plt.show()
diff --git a/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh b/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh
new file mode 100755
index 0000000000..98fceeca95
--- /dev/null
+++ b/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh
@@ -0,0 +1,27 @@
+#!/bin/bash
+
+tempi=0.0
+tempf=20.0
+
+rm res_*.dat
+
+# compute Lammps 
+N=20
+for (( i=0; i<$N; i++ ))
+do
+  temp="$(echo "$tempi+$i*($tempf-$tempi)/$N" | bc -l)"
+  sed s/temperature/${temp}/g bench-prec-spin.template > \
+    bench-prec-spin.in
+  ./../../../../src/lmp_serial \
+    -in bench-prec-spin.in 
+  Hz="$(tail -n 1 average_spin | awk -F " " '{print $3}')"
+  sz="$(tail -n 1 average_spin | awk -F " " '{print $5}')"
+  en="$(tail -n 1 average_spin | awk -F " " '{print $6}')"
+  echo $temp $Hz $sz $en >> res_lammps.dat
+done
+
+# compute Langevin
+python3 -m langevin.py > res_langevin.dat
+
+# plot results
+python3 -m plot_precession.py res_lammps.dat res_langevin.dat
diff --git a/examples/TIP4P/gpu_dump/data.spce b/examples/TIP4P/gpu_dump/data.spce
new file mode 120000
index 0000000000..4c8051fdff
--- /dev/null
+++ b/examples/TIP4P/gpu_dump/data.spce
@@ -0,0 +1 @@
+../../rdf-adf/data.spce
\ No newline at end of file
diff --git a/examples/TIP4P/gpu_dump/dump.force_cpu.19Dec19.tip4p.g++.1 b/examples/TIP4P/gpu_dump/dump.force_cpu.19Dec19.tip4p.g++.1
new file mode 100644
index 0000000000..faa6d3c117
--- /dev/null
+++ b/examples/TIP4P/gpu_dump/dump.force_cpu.19Dec19.tip4p.g++.1
@@ -0,0 +1,9018 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+4500
+ITEM: BOX BOUNDS pp pp pp
+2.6450000000000001e-02 3.5532800000000002e+01
+2.6450000000000001e-02 3.5532800000000002e+01
+2.6409999999999999e-02 3.5473599999999998e+01
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+1
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diff --git a/examples/TIP4P/gpu_dump/dump.force_gpu.19Dec19.tip4p.g++.1.gtx1070.dp b/examples/TIP4P/gpu_dump/dump.force_gpu.19Dec19.tip4p.g++.1.gtx1070.dp
new file mode 100644
index 0000000000..faa6d3c117
--- /dev/null
+++ b/examples/TIP4P/gpu_dump/dump.force_gpu.19Dec19.tip4p.g++.1.gtx1070.dp
@@ -0,0 +1,9018 @@
+ITEM: TIMESTEP
+0
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+2.6450000000000001e-02 3.5532800000000002e+01
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+ITEM: TIMESTEP
+1
+ITEM: NUMBER OF ATOMS
+4500
+ITEM: BOX BOUNDS pp pp pp
+2.6450000000000001e-02 3.5532800000000002e+01
+2.6450000000000001e-02 3.5532800000000002e+01
+2.6409999999999999e-02 3.5473599999999998e+01
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+2 2 12.4885 28.7491 22.8667 -4.16123 0.985402 0.0193574 
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+11 2 11.079 6.26364 34.53 0.88781 -0.467315 4.23203 
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+4346 2 19.2963 17.2747 8.81497 -1.2703 -2.29402 -2.74965 
+4347 2 18.902 18.178 7.66582 0.962976 1.97469 2.59929 
+4348 1 24.9607 31.6484 25.4236 1.38453 13.0051 9.65847 
+4349 2 25.8152 31.6438 24.9923 -0.843985 1.17469 -0.410583 
+4350 2 25.1639 31.6709 26.3587 1.11749 -1.86222 0.156463 
+4351 1 16.6738 15.8481 16.6039 -6.49855 0.857235 -8.51147 
+4352 2 16.332 16.1253 17.4539 3.13074 -1.17484 0.758344 
+4353 2 16.6932 14.8923 16.6532 -0.673001 1.01633 -0.95947 
+4354 1 33.0124 0.0361321 11.5052 9.94137 10.2428 -7.05107 
+4355 2 32.4782 0.653016 11.005 0.748592 0.590978 1.1889 
+4356 2 32.6293 35.5497 12.3824 -2.50239 -3.64973 -2.40855 
+4357 1 28.0502 19.8274 0.200166 -14.718 -13.8365 8.14135 
+4358 2 27.3541 20.1731 0.758914 0.586214 2.00411 -2.90586 
+4359 2 27.6786 19.0326 35.2649 -1.29562 -1.13825 1.86866 
+4360 1 13.8259 16.066 19.2377 3.42806 -1.9108 -8.46231 
+4361 2 14.739 15.8494 19.4262 -0.173301 -1.04149 -2.1628 
+4362 2 13.3196 15.4176 19.727 -1.00489 5.59839 2.6295 
+4363 1 14.0833 21.9737 33.177 1.55338 -10.2777 0.601086 
+4364 2 14.8552 22.1139 33.7254 -0.592833 3.48917 -2.04988 
+4365 2 14.3993 22.0966 32.2819 -4.6893 3.47479 -0.636361 
+4366 1 16.3426 25.3935 3.01903 8.64182 -10.3293 -7.26207 
+4367 2 16.7982 26.2352 3.03233 1.45724 -1.73979 2.17777 
+4368 2 16.9769 24.7832 2.64282 0.517788 -0.592036 1.01179 
+4369 1 34.4109 25.5041 0.147232 -4.97865 0.544753 -0.984839 
+4370 2 34.8322 26.3303 0.384396 -0.932015 -0.895181 -0.271714 
+4371 2 33.5198 25.5827 0.487847 1.51715 -0.291147 -0.624421 
+4372 1 27.8648 21.35 28.119 -0.690813 2.64901 0.101312 
+4373 2 28.7387 21.0626 27.8543 -1.28703 -2.80379 3.83509 
+4374 2 27.2858 21.0223 27.4309 2.06622 3.35093 -2.82638 
+4375 1 0.240252 27.2384 27.9971 -0.91815 -14.2657 -2.87632 
+4376 2 0.781723 26.637 28.5084 1.49113 0.267903 -1.08884 
+4377 2 34.9499 26.7426 27.8083 0.127613 -0.916031 2.36942 
+4378 1 21.6858 25.3229 17.7964 -5.16014 -6.43428 -1.59847 
+4379 2 21.9921 26.2272 17.7279 -0.0319833 -0.570092 0.694787 
+4380 2 21.3181 25.1281 16.9343 1.91105 0.442844 0.0444748 
+4381 1 30.9762 0.893719 8.90624 6.84658 4.89315 4.34164 
+4382 2 31.2866 0.970928 8.00407 -1.30872 -1.28953 0.0387564 
+4383 2 30.0457 1.11331 8.85952 1.85147 1.23716 1.21913 
+4384 1 25.4566 22.8733 21.0012 8.46941 -6.2365 -4.41175 
+4385 2 26.2934 22.4661 21.2251 -0.0869085 0.997113 -0.522472 
+4386 2 25.6712 23.793 20.8454 -2.04348 -0.380031 3.58637 
+4387 1 24.8743 30.4839 12.6069 5.18592 -5.90954 -3.66721 
+4388 2 25.6363 30.6355 12.0478 -2.47753 -1.31299 -1.73489 
+4389 2 25.0041 29.602 12.9557 1.098 0.771613 1.03075 
+4390 1 13.8113 7.99004 5.29125 -6.25539 2.54191 5.22156 
+4391 2 13.7892 8.73645 4.69241 1.40451 -0.877124 -0.322734 
+4392 2 14.7345 7.89861 5.52688 -0.824712 -3.60413 -2.23204 
+4393 1 33.9717 12.8445 16.8206 -5.08834 3.24579 2.32558 
+4394 2 34.7638 12.3611 17.0557 -0.912544 -1.123 -1.64622 
+4395 2 33.6042 13.1252 17.6586 -0.0818337 -2.83827 1.19082 
+4396 1 26.5929 21.8369 5.4998 15.2188 -12.8758 -3.5611 
+4397 2 27.193 22.4961 5.15108 1.54123 -0.472239 4.36294 
+4398 2 27.1503 21.0829 5.69232 0.775207 0.532331 0.731822 
+4399 1 5.16966 25.9262 12.3542 3.63388 -10.9707 -4.2268 
+4400 2 4.39065 25.3778 12.4469 0.868663 0.512582 0.49162 
+4401 2 5.73068 25.672 13.0869 1.15015 -1.40555 -2.02342 
+4402 1 26.7931 35.4254 5.15069 -2.58439 4.8653 0.22666 
+4403 2 26.5925 34.8211 5.86542 2.47532 -0.574882 -0.655596 
+4404 2 27.2131 0.665389 5.57819 2.08955 -0.944702 -1.56575 
+4405 1 1.20884 3.82973 0.244724 1.66138 -1.50883 -2.97877 
+4406 2 2.01641 3.42102 0.556221 -0.565104 -0.453085 -0.98583 
+4407 2 0.510904 3.36319 0.704569 -0.652139 1.89174 -3.14661 
+4408 1 26.4335 3.26352 13.8621 2.94116 4.56618 2.38726 
+4409 2 26.7833 4.04332 14.2931 1.33818 -0.0840263 -3.07679 
+4410 2 25.7332 3.59406 13.2994 -3.10068 -2.3533 4.10846 
+4411 1 33.2055 12.6395 8.23391 5.45516 1.9919 5.8193 
+4412 2 32.6787 12.8131 9.01402 -0.345731 -1.59928 -1.24485 
+4413 2 34.1053 12.8183 8.50726 -0.805487 1.53365 1.78742 
+4414 1 29.9023 24.5626 20.7116 3.42295 -6.98403 -0.952027 
+4415 2 29.4679 25.4132 20.6473 -0.48284 -2.69496 0.222901 
+4416 2 30.2739 24.4166 19.8417 -0.244826 -2.35878 0.7128 
+4417 1 15.2998 4.02453 16.4417 -2.15742 4.79241 6.05563 
+4418 2 15.7057 4.6226 17.0692 0.191126 1.42105 -2.21766 
+4419 2 14.9946 3.28953 16.9736 -0.120429 1.69431 2.26192 
+4420 1 31.2753 25.1783 0.424078 -3.05861 -1.08728 17.9787 
+4421 2 31.0586 24.4517 35.287 4.05906 -1.40755 1.82856 
+4422 2 30.7422 25.0259 1.20438 -1.38424 0.164027 -0.204301 
+4423 1 12.1221 3.02324 0.180171 5.54245 -1.23026 6.11818 
+4424 2 11.8464 2.17458 35.281 1.14317 0.150516 -0.180026 
+4425 2 11.3607 3.34415 0.66332 2.03454 -2.74467 1.9593 
+4426 1 32.8431 11.557 14.38 0.147749 2.67556 -1.98289 
+4427 2 31.9068 11.5678 14.1811 0.291943 -1.00905 2.75821 
+4428 2 32.9664 12.2812 14.9936 1.19966 -2.12497 2.082 
+4429 1 20.5645 17.4424 12.4515 6.55406 0.156517 0.559841 
+4430 2 19.8459 16.8903 12.1433 -1.42603 2.83887 0.952488 
+4431 2 20.6495 17.2292 13.3808 1.56555 -1.24922 -0.696423 
+4432 1 15.2816 11.6269 18.8168 5.55975 3.4447 3.66971 
+4433 2 14.386 11.8473 19.0727 -0.646747 -2.40537 -4.21442 
+4434 2 15.3862 10.7109 19.0741 1.74861 1.0941 -0.195148 
+4435 1 29.7377 20.372 3.36652 0.797329 -7.98301 -8.63454 
+4436 2 30.4736 19.7997 3.5836 -1.83703 -0.890419 1.54523 
+4437 2 29.86 20.5792 2.44008 0.781849 -1.5009 -0.273719 
+4438 1 10.4638 28.1009 15.3794 8.14468 4.22684 -0.814723 
+4439 2 9.53379 28.2306 15.5652 0.0260372 -2.67835 -1.69305 
+4440 2 10.6322 28.642 14.608 -0.570693 -1.3859 -1.11001 
+4441 1 16.7704 6.13101 17.944 -0.211983 -1.47772 3.31 
+4442 2 17.2683 6.32159 18.7389 1.86764 1.15901 -3.46209 
+4443 2 16.6681 6.98075 17.5153 -2.39931 -1.61441 -0.74807 
+4444 1 21.5135 0.327334 25.1409 8.66564 11.1895 -11.7105 
+4445 2 22.2279 0.15114 25.7531 -4.2921 0.404201 4.61487 
+4446 2 21.4118 35.0184 24.6498 0.519456 -0.928846 2.19863 
+4447 1 8.71062 23.6629 10.1362 3.05079 1.60887 0.77512 
+4448 2 9.03714 24.1011 10.9221 0.259856 1.17771 -1.23482 
+4449 2 9.41576 23.0672 9.88307 -1.85123 -1.62472 0.915088 
+4450 1 20.2468 3.67222 10.3704 0.4777 5.10365 7.10224 
+4451 2 20.359 3.07898 11.1132 -0.765711 0.100413 -2.14552 
+4452 2 19.4836 3.33128 9.90403 2.85534 1.08452 -0.754728 
+4453 1 5.99164 17.0864 14.8678 -5.37574 3.84131 -0.459775 
+4454 2 6.63127 17.7689 14.6646 3.22934 -2.98012 2.44679 
+4455 2 5.554 17.396 15.6608 -0.457156 0.512177 -0.289605 
+4456 1 9.83882 21.0265 7.18035 5.95081 -1.40299 -8.14061 
+4457 2 9.12061 21.5838 6.88056 -2.6067 -3.24929 2.7288 
+4458 2 9.85976 21.1517 8.1291 3.24078 0.788148 -1.58199 
+4459 1 14.2806 22.3479 30.4744 -5.28704 8.01428 14.3895 
+4460 2 13.8253 23.128 30.1575 2.20354 -0.167513 -4.00018 
+4461 2 14.4934 21.8556 29.6816 1.73645 -3.40489 3.93134 
+4462 1 9.99574 22.3649 18.625 -1.24662 -2.70761 -10.6994 
+4463 2 10.4595 21.9481 17.8987 0.183494 1.6516 0.642745 
+4464 2 10.6595 22.4657 19.3072 -3.1201 -0.222712 1.57266 
+4465 1 13.5444 23.3091 25.3305 6.03923 1.55312 0.42896 
+4466 2 13.2633 22.9728 26.1815 -0.932337 -1.00851 -1.27722 
+4467 2 14.4265 22.9566 25.2126 -1.02044 -2.61951 -0.48294 
+4468 1 20.38 18.6937 28.3968 7.14119 -6.8925 -2.09374 
+4469 2 20.0167 18.9886 27.5617 0.316244 -5.43562 -1.75257 
+4470 2 21.3206 18.6184 28.2361 0.666353 0.344779 0.815735 
+4471 1 31.9689 7.20731 11.1996 7.34708 3.16447 9.75319 
+4472 2 31.6099 7.15114 12.0852 0.998483 0.911771 -1.0382 
+4473 2 32.8409 6.81882 11.269 -0.906482 -0.425175 -2.58612 
+4474 1 3.59826 34.1759 15.1126 -11.7123 -5.68349 5.97393 
+4475 2 3.21043 33.454 14.6179 1.39026 0.0576551 1.52481 
+4476 2 3.54331 33.8972 16.0267 0.654449 -1.39662 -0.127074 
+4477 1 16.7556 18.4081 28.9987 8.31009 -1.52636 -3.73736 
+4478 2 17.6307 18.6606 29.2931 -1.43242 0.172472 0.00350369 
+4479 2 16.5433 17.6311 29.5158 -4.3853 4.025 1.85791 
+4480 1 4.3102 29.9995 27.41 12.3163 -5.69934 9.04024 
+4481 2 5.14895 30.4141 27.2079 -1.45489 3.42303 0.773461 
+4482 2 3.71946 30.3049 26.7216 -0.489848 -3.13791 0.780952 
+4483 1 6.15571 15.7166 24.0745 -10.4675 14.0348 8.09529 
+4484 2 5.31022 15.8535 24.5019 -1.15491 -4.01696 -1.7966 
+4485 2 6.50126 14.9194 24.4761 0.366863 0.626035 -2.42182 
+4486 1 1.16849 28.775 19.8427 0.210476 14.8941 -2.95759 
+4487 2 0.55835 28.0645 19.6452 -0.37833 1.16517 1.01041 
+4488 2 2.02094 28.3459 19.9163 -1.22217 1.3797 3.29741 
+4489 1 23.2346 29.7445 8.55319 -3.19073 0.0591217 -1.71373 
+4490 2 24.177 29.8703 8.66448 -1.37464 0.315561 0.0894517 
+4491 2 22.981 30.3965 7.89984 0.244518 -1.23007 0.476314 
+4492 1 19.4825 19.1594 6.42054 2.91673 9.05689 -8.3853 
+4493 2 19.0036 18.5381 5.87205 1.04646 3.76482 -1.27192 
+4494 2 18.8796 19.8942 6.5334 2.07477 2.20963 -2.23813 
+4495 1 33.0425 24.822 13.641 6.63183 6.2187 -2.78039 
+4496 2 33.7809 24.3577 13.2468 -0.641414 -1.92179 0.68381 
+4497 2 32.2751 24.3054 13.3949 -0.245517 -1.04267 4.99319 
+4498 1 26.0476 6.03912 17.2588 1.74441 -5.97008 8.24573 
+4499 2 26.4147 5.4419 17.9106 -0.885223 -2.61028 -1.33276 
+4500 2 26.4184 5.74408 16.4271 1.8916 3.73175 0.920143 
diff --git a/examples/TIP4P/gpu_dump/in.tip4p b/examples/TIP4P/gpu_dump/in.tip4p
new file mode 100644
index 0000000000..b31960d203
--- /dev/null
+++ b/examples/TIP4P/gpu_dump/in.tip4p
@@ -0,0 +1,49 @@
+# sample script to compare and debug GPU accelerated tip4p water
+# use '-sf gpu' to enables the GPU accelerated pair style
+# without it the original lj/cut/tip4p/long from module KSPACE will be used
+
+units         real
+boundary      p p p
+
+atom_style    full
+bond_style    harmonic
+angle_style   harmonic
+atom_modify   map array
+
+pair_style    lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0
+pair_modify   table 0
+
+#long-range solver for TIP4P from module KSPACE works on CPU
+suffix off
+newton on
+kspace_style  pppm/tip4p 1.0e-5
+suffix on
+
+read_data     data.spce
+
+pair_coeff    * * 0.0 0.0
+pair_coeff    1 1 0.1852 3.1589
+
+bond_coeff    1 0.0 0.9572
+angle_coeff   1 0.0 104.52
+
+group water type 1 2
+
+#maintain the water molecule rigid
+fix           1 water shake 1.0e-4 200 0 b 1 a 1
+fix           2 water nve
+
+thermo        100
+thermo_style  custom step etotal ke pe temp  evdwl ecoul elong press
+thermo_modify format float "%.15g"
+
+velocity      water create 300 123
+
+if $(is_active(package,gpu)) &
+ then "dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz"&
+ else "dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz"
+dump_modify 11 sort id
+
+timestep      1
+
+run           1
diff --git a/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1 b/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1
new file mode 100644
index 0000000000..57b0db597c
--- /dev/null
+++ b/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1
@@ -0,0 +1,127 @@
+LAMMPS (30 Oct 2019)
+#
+
+units         real
+boundary      p p p
+
+atom_style    full
+bond_style    harmonic
+angle_style   harmonic
+atom_modify   map array
+
+pair_style    lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0
+pair_modify   table 0
+
+#long-range solver for TIP4P from module KSPACE works on CPU
+suffix off
+newton on
+kspace_style  pppm/tip4p 1.0e-5
+suffix on
+
+read_data     data.spce
+  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  4500 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  3000 bonds
+  reading angles ...
+  1500 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+  special bonds CPU = 0.00143709 secs
+  read_data CPU = 0.0185545 secs
+
+pair_coeff    * * 0.0 0.0
+pair_coeff    1 1 0.1852 3.1589
+
+bond_coeff    1 0.0 0.9572
+angle_coeff   1 0.0 104.52
+
+group water type 1 2
+4500 atoms in group water
+
+#maintain the water molecule rigid
+fix           1 water shake 1.0e-4 200 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1500 = # of frozen angles
+fix           2 water nve
+
+thermo        100
+thermo_style  custom step etotal ke pe temp  evdwl ecoul elong press
+thermo_modify format float "%.15g"
+
+velocity      water create 300 123
+
+if $(is_active(package,gpu))  then "dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz"
+if 0  then "dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz"
+dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz
+dump_modify 11 sort id
+
+timestep      1
+
+run           1
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using polynomial approximation for long-range coulomb (../kspace.cpp:323)
+  G vector (1/distance) = 0.342797
+  grid = 36 36 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00261362
+  estimated relative force accuracy = 7.87083e-06
+  using double precision KISS FFT
+  3d grid and FFT values/proc = 79507 46656
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.3092
+  ghost atom cutoff = 11.3092
+  binsize = 5.6546, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/tip4p/long, 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) = 30.18 | 30.18 | 30.18 Mbytes
+Step TotEng KinEng PotEng Temp E_vdwl E_coul E_long Press 
+       0 -6581.1098053463 2681.834801985 -9262.9446073313 300 3652.16918734499 90723.8782743546 -103638.992069031 20828.2770003273 
+       1 -6293.09711304554 1787.55263217222 -8080.64974521776 199.96227554909 3652.66537554581 91910.2042281151 -103643.519348879 20986.2037813061 
+Loop time of 0.0943946 on 1 procs for 1 steps with 4500 atoms
+
+Performance: 0.915 ns/day, 26.221 hours/ns, 10.594 timesteps/s
+101.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.071838   | 0.071838   | 0.071838   |   0.0 | 76.10
+Bond    | 1.974e-06  | 1.974e-06  | 1.974e-06  |   0.0 |  0.00
+Kspace  | 0.012686   | 0.012686   | 0.012686   |   0.0 | 13.44
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00012462 | 0.00012462 | 0.00012462 |   0.0 |  0.13
+Output  | 0.0093175  | 0.0093175  | 0.0093175  |   0.0 |  9.87
+Modify  | 0.00038138 | 0.00038138 | 0.00038138 |   0.0 |  0.40
+Other   |            | 4.484e-05  |            |       |  0.05
+
+Nlocal:    4500 ave 4500 max 4500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    15219 ave 15219 max 15219 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.37151e+06 ave 1.37151e+06 max 1.37151e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1371514
+Ave neighs/atom = 304.781
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1.gtx1070.dp b/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1.gtx1070.dp
new file mode 100644
index 0000000000..4441a448da
--- /dev/null
+++ b/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1.gtx1070.dp
@@ -0,0 +1,120 @@
+LAMMPS (30 Oct 2019)
+package gpu 1
+#
+
+units         real
+boundary      p p p
+
+atom_style    full
+bond_style    harmonic
+angle_style   harmonic
+atom_modify   map array
+
+pair_style    lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0
+pair_modify   table 0
+
+#long-range solver for TIP4P from module KSPACE works on CPU
+suffix off
+newton on
+kspace_style  pppm/tip4p 1.0e-5
+suffix on
+
+read_data     data.spce
+  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  4500 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  3000 bonds
+  reading angles ...
+  1500 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+  special bonds CPU = 0.000921346 secs
+  read_data CPU = 0.0115216 secs
+
+pair_coeff    * * 0.0 0.0
+pair_coeff    1 1 0.1852 3.1589
+
+bond_coeff    1 0.0 0.9572
+angle_coeff   1 0.0 104.52
+
+group water type 1 2
+4500 atoms in group water
+
+#maintain the water molecule rigid
+fix           1 water shake 1.0e-4 200 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1500 = # of frozen angles
+fix           2 water nve
+
+thermo        100
+thermo_style  custom step etotal ke pe temp  evdwl ecoul elong press
+thermo_modify format float "%.15g"
+
+velocity      water create 300 123
+
+if $(is_active(package,gpu))  then "dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz"
+if 1  then "dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz"
+dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz
+dump_modify 11 sort id
+
+timestep      1
+
+run           1
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using polynomial approximation for long-range coulomb (../kspace.cpp:323)
+  G vector (1/distance) = 0.342797
+  grid = 36 36 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.00261362
+  estimated relative force accuracy = 7.87083e-06
+  using double precision KISS FFT
+  3d grid and FFT values/proc = 79507 46656
+WARNING: Increasing communication cutoff for TIP4P GPU style (../pair_lj_cut_tip4p_long_gpu.cpp:220)
+Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes
+Step TotEng KinEng PotEng Temp E_vdwl E_coul E_long Press 
+       0 -6581.10980534572 2681.834801985 -9262.94460733072 300 3652.169187345 90723.8782743551 -103638.992069031 20828.2770003278 
+       1 -6293.09711304691 1787.55263217221 -8080.64974521913 199.96227554909 3652.6653755458 91910.2042281137 -103643.519348879 20986.203781307 
+Loop time of 0.0230916 on 1 procs for 1 steps with 4500 atoms
+
+Performance: 3.742 ns/day, 6.414 hours/ns, 43.306 timesteps/s
+103.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.000606   | 0.000606   | 0.000606   |   0.0 |  2.62
+Bond    | 1.682e-06  | 1.682e-06  | 1.682e-06  |   0.0 |  0.01
+Kspace  | 0.012588   | 0.012588   | 0.012588   |   0.0 | 54.51
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00015025 | 0.00015025 | 0.00015025 |   0.0 |  0.65
+Output  | 0.0093124  | 0.0093124  | 0.0093124  |   0.0 | 40.33
+Modify  | 0.00039674 | 0.00039674 | 0.00039674 |   0.0 |  1.72
+Other   |            | 3.623e-05  |            |       |  0.16
+
+Nlocal:    4500 ave 4500 max 4500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    16834 ave 16834 max 16834 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:00
diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README
index 8a9dc44359..49b7cd1f84 100644
--- a/examples/USER/cgdna/README
+++ b/examples/USER/cgdna/README
@@ -1,8 +1,12 @@
 This directory contains example data and input files 
-and utility scripts for the oxDNA coarse-grained model 
-for DNA.
+as well as utility scripts for the oxDNA/oxDNA2/oxRNA2 
+coarse-grained model of DNA and RNA.
+
+/******************************************************************************/
+
+/examples/oxDNA/duplex1:
+/examples/oxDNA2/duplex1:
 
-/examples/duplex1:
 Input, data and log files for a DNA duplex (double-stranded DNA) 
 consisiting of 5 base pairs. The duplex contains two strands with 
 complementary base pairs. The topology is
@@ -11,7 +15,14 @@ A - C - G - T - A
 |   |   |   |   |
 T - G - C - A - T     
 
-/examples/duplex2:
+Note that in this example the stacking and hydrogen-bonding interactions 
+are sequence-averaged (cf. keyword 'seqav' in according pair styles).
+
+/******************************************************************************/
+
+/examples/oxDNA/duplex2:
+/examples/oxDNA2/duplex2:
+
 Input, data and log files for a nicked DNA duplex (double-stranded DNA) 
 consisiting of 8 base pairs. The duplex contains strands with 
 complementary base pairs, but the backbone on one side is not continuous: 
@@ -22,16 +33,52 @@ A - C - G - T - A - C - G - T
 |   |   |   |   |   |   |   |
 T - G - C - A   T - G - C - A
 
-/examples/duplex3:
-This is basically the duplex1 run with sequence-dependent stacking
-and hydrogen-bonding strengths enabled and both nucleotide mass and 
-moment of inertia set to the value of the standalone implementation 
-of oxDNA (M = I = 1). To achieve this, the masses can be set directly 
-in the input and data file, whereas the moment of inertia is set via 
-the diameter of the ellipsoid in the data file and has a value of 3.16227766.
+Note that in this example the stacking and hydrogen-bonding interactions 
+are sequence-averaged (cf. keyword 'seqav' in according pair styles).
+
+/******************************************************************************/
+
+/examples/oxDNA2/duplex3:
+
+This example uses the duplex1 with sequence-dependent stacking and
+hydrogen-bonding interactions and both nucleotide mass and 
+moment of inertia set to the value used in the standalone implementation 
+of oxDNA (M = I = 1). The masses can be set directly in the input and 
+data file, whereas the moment of inertia is set via the diameter of the 
+ellipsoid in the data file and has a value of 3.16227766.
 The change of mass and moment of inertia allows direct comparision of 
-e.g. trajectory data, energies or time-dependent observables on a per-timestep 
-basis until numerical noise causes deviations at later simulation times. 
+trajectory data or time-dependent observables on a per-timestep basis. 
+
+As mentioned above, the stacking and hydrogen-bonding interactions 
+are sequence-dependent (cf. keyword 'seqdep' in according pair styles).
+
+/******************************************************************************/
+
+/examples/oxDNA2/unique_bp:
+
+This example uses atom types 1-8 to model a 13 base pair duplex.
+The nucleotide types are assigned as follows:
+A = 1,5; C = 2,6; G = 3,7; T = 4,8
+
+The topology is
+A   C   G   T   A   C   G   T   A   C   G   T   A
+1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 1 - 2 - 7 - 8 - 1
+|   |   |   |   |   |   |   |   |   |   |   |   |
+4 - 3 - 2 - 1 - 8 - 7 - 6 - 5 - 4 - 3 - 6 - 5 - 4
+T   G   C   A   T   G   C   A   T   G   C   A   T
+
+With a large (32 or 64) number of atom types quasi-unique base pairing 
+between two individual nucleotides can be established.
+
+/******************************************************************************/
+
+/examples/oxRNA2/duplex4
+
+This example uses the duplex2 with the oxRNA2 force field instead of oxDNA or 
+oxDNA2 force field. Sequence-dependent stacking and hydrogen-bonding 
+strengths enabled (cf. keyword 'seqdep' in according pair styles).
+
+/******************************************************************************/
 
 /util:
 This directory contains a simple python setup tool which creates 
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3
index fd75a6fc3f..033783dc15 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3
@@ -1,4 +1,4 @@
-variable number	equal 1
+variable number	equal 3
 variable ofreq	equal 1000
 variable efreq	equal 1000
 variable T      equal 0.1
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1
index 8f70e9ec96..9172c99492 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1
@@ -1,5 +1,5 @@
 LAMMPS (7 Aug 2019)
-variable number	equal 1
+variable number	equal 3
 variable ofreq	equal 1000
 variable efreq	equal 1000
 variable T      equal 0.1
diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4
index f110e20906..491f91e671 100644
--- a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4
+++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4
@@ -1,5 +1,5 @@
 LAMMPS (7 Aug 2019)
-variable number	equal 1
+variable number	equal 3
 variable ofreq	equal 1000
 variable efreq	equal 1000
 variable T      equal 0.1
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type
new file mode 100644
index 0000000000..a8412eef07
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type
@@ -0,0 +1,130 @@
+# LAMMPS data file
+26 atoms
+26 ellipsoids
+24 bonds
+
+4 atom types
+1 bond types
+
+# System size
+-20.000000 20.000000 xlo xhi
+-20.000000 20.000000 ylo yhi
+-20.000000 20.000000 zlo zhi
+
+# Atom-ID, type, position, molecule-ID, ellipsoid flag, density
+Atoms
+
+1 1 -6.000000000000001e-01  0.000000000000000e+00  0.000000000000000e+00 1 1 1
+2 2 -4.957432645895970e-01 -3.379920348381733e-01  3.897628551303122e-01 1 1 1
+3 3 -2.192046146198370e-01 -5.585242491865227e-01  7.795257102606244e-01 1 1 1
+4 4  1.335125603737887e-01 -5.849567473090943e-01  1.169288565390937e+00 1 1 1
+5 1  4.398311230978960e-01 -4.081036426625517e-01  1.559051420521249e+00 1 1 1
+6 2  5.932984957350773e-01 -8.942535970570469e-02  1.948814275651561e+00 1 1 1
+7 3  5.405813207414517e-01  2.603302434705350e-01  2.338577130781873e+00 1 1 1
+8 4  3.000000000000002e-01  5.196152422706634e-01  2.728339985912185e+00 1 1 1
+9 1 -4.483805615185452e-02  5.983222783087083e-01  3.118102841042497e+00 1 1 1
+10 2 -3.740938811152403e-01  4.690988894808181e-01  3.507865696172809e+00 1 1 1
+11 3 -5.733436834716847e-01  1.768531046465427e-01  3.897628551303121e+00 1 1 1
+12 4 -5.733436834716849e-01 -1.768531046465427e-01  4.287391406433434e+00 1 1 1
+13 1 -3.740938811152403e-01 -4.690988894808182e-01  4.677154261563746e+00 1 1 1
+14 4  3.740938811152403e-01  4.690988894808182e-01  4.677154261563746e+00 2 1 1
+15 1  5.733436834716849e-01  1.768531046465427e-01  4.287391406433434e+00 2 1 1
+16 2  5.733436834716849e-01 -1.768531046465426e-01  3.897628551303122e+00 2 1 1
+17 3  3.740938811152403e-01 -4.690988894808181e-01  3.507865696172810e+00 2 1 1
+18 4  4.483805615185462e-02 -5.983222783087085e-01  3.118102841042498e+00 2 1 1
+19 1 -3.000000000000003e-01 -5.196152422706636e-01  2.728339985912186e+00 2 1 1
+20 2 -5.405813207414519e-01 -2.603302434705351e-01  2.338577130781874e+00 2 1 1
+21 3 -5.932984957350776e-01  8.942535970570474e-02  1.948814275651561e+00 2 1 1
+22 4 -4.398311230978962e-01  4.081036426625520e-01  1.559051420521249e+00 2 1 1
+23 1 -1.335125603737888e-01  5.849567473090947e-01  1.169288565390937e+00 2 1 1
+24 2  2.192046146198373e-01  5.585242491865231e-01  7.795257102606246e-01 2 1 1
+25 3  4.957432645895974e-01  3.379920348381736e-01  3.897628551303123e-01 2 1 1
+26 4  6.000000000000006e-01  0.000000000000000e+00  1.110223024625157e-16 2 1 1
+
+# Atom-ID, translational, rotational velocity
+Velocities
+
+1  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+2  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+3  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+4  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+5  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+6  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+7  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+8  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+9  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+10  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+11  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+12  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+13  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+14  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+15  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+16  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+17  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+18  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+19  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+20  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+21  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+22  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+23  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+24  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+25  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+26  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+
+# Atom-ID, shape, quaternion
+Ellipsoids
+
+1  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  1.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+2  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.555728057861408e-01  0.000000000000000e+00  0.000000000000000e+00  2.947551744109042e-01
+3  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  8.262387743159949e-01  0.000000000000000e+00  0.000000000000000e+00  5.633200580636221e-01
+4  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  6.234898018587335e-01  0.000000000000000e+00  0.000000000000000e+00  7.818314824680299e-01
+5  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  3.653410243663950e-01  0.000000000000000e+00  0.000000000000000e+00  9.308737486442042e-01
+6  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  7.473009358642424e-02  0.000000000000000e+00  0.000000000000000e+00  9.972037971811802e-01
+7  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -2.225209339563144e-01  0.000000000000000e+00  0.000000000000000e+00  9.749279121818237e-01
+8  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -5.000000000000001e-01  0.000000000000000e+00  0.000000000000000e+00  8.660254037844387e-01
+9  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  7.330518718298263e-01 -0.000000000000000e+00  0.000000000000000e+00 -6.801727377709196e-01
+10  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.009688679024190e-01 -0.000000000000000e+00  0.000000000000000e+00 -4.338837391175581e-01
+11  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.888308262251286e-01 -0.000000000000000e+00  0.000000000000000e+00 -1.490422661761745e-01
+12  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.888308262251286e-01  0.000000000000000e+00  0.000000000000000e+00  1.490422661761745e-01
+13  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.009688679024190e-01  0.000000000000000e+00  0.000000000000000e+00  4.338837391175582e-01
+14  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00 -4.338837391175582e-01  9.009688679024190e-01  0.000000000000000e+00
+15  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00 -1.490422661761746e-01  9.888308262251286e-01  0.000000000000000e+00
+16  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00  1.490422661761745e-01  9.888308262251286e-01 -0.000000000000000e+00
+17  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00  4.338837391175581e-01  9.009688679024190e-01 -0.000000000000000e+00
+18  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  6.801727377709192e-01  7.330518718298267e-01  0.000000000000000e+00
+19  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  8.660254037844386e-01  5.000000000000001e-01  0.000000000000000e+00
+20  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.749279121818235e-01  2.225209339563145e-01  0.000000000000000e+00
+21  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.972037971811801e-01 -7.473009358642428e-02  0.000000000000000e+00
+22  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.308737486442041e-01 -3.653410243663952e-01  0.000000000000000e+00
+23  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  7.818314824680296e-01 -6.234898018587339e-01  0.000000000000000e+00
+24  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  5.633200580636215e-01 -8.262387743159952e-01  0.000000000000000e+00
+25  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00 -2.947551744109044e-01  9.555728057861407e-01  0.000000000000000e+00
+26  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00  0.000000000000000e+00  1.000000000000000e+00 -0.000000000000000e+00
+
+# Bond topology
+Bonds
+
+1  1  1  2
+2  1  2  3
+3  1  3  4
+4  1  4  5
+5  1  5  6
+6  1  6  7
+7  1  7  8
+8  1  8  9
+9  1  9  10
+10  1  10  11
+11  1  11  12
+12  1  12  13
+13  1  14  15
+14  1  15  16
+15  1  16  17
+16  1  17  18
+17  1  18  19
+18  1  19  20
+19  1  20  21
+20  1  21  22
+21  1  22  23
+22  1  23  24
+23  1  24  25
+24  1  25  26
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type
new file mode 100644
index 0000000000..b4d622ac46
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type
@@ -0,0 +1,130 @@
+# LAMMPS data file
+26 atoms
+26 ellipsoids
+24 bonds
+
+8 atom types
+1 bond types
+
+# System size
+-20.000000 20.000000 xlo xhi
+-20.000000 20.000000 ylo yhi
+-20.000000 20.000000 zlo zhi
+
+# Atom-ID, type, position, molecule-ID, ellipsoid flag, density
+Atoms
+
+1 1 -6.000000000000001e-01  0.000000000000000e+00  0.000000000000000e+00 1 1 1
+2 2 -4.957432645895970e-01 -3.379920348381733e-01  3.897628551303122e-01 1 1 1
+3 3 -2.192046146198370e-01 -5.585242491865227e-01  7.795257102606244e-01 1 1 1
+4 4  1.335125603737887e-01 -5.849567473090943e-01  1.169288565390937e+00 1 1 1
+5 5  4.398311230978960e-01 -4.081036426625517e-01  1.559051420521249e+00 1 1 1
+6 6  5.932984957350773e-01 -8.942535970570469e-02  1.948814275651561e+00 1 1 1
+7 7  5.405813207414517e-01  2.603302434705350e-01  2.338577130781873e+00 1 1 1
+8 8  3.000000000000002e-01  5.196152422706634e-01  2.728339985912185e+00 1 1 1
+9 1 -4.483805615185452e-02  5.983222783087083e-01  3.118102841042497e+00 1 1 1
+10 2 -3.740938811152403e-01  4.690988894808181e-01  3.507865696172809e+00 1 1 1
+11 7 -5.733436834716847e-01  1.768531046465427e-01  3.897628551303121e+00 1 1 1
+12 8 -5.733436834716849e-01 -1.768531046465427e-01  4.287391406433434e+00 1 1 1
+13 1 -3.740938811152403e-01 -4.690988894808182e-01  4.677154261563746e+00 1 1 1
+14 4  3.740938811152403e-01  4.690988894808182e-01  4.677154261563746e+00 2 1 1
+15 5  5.733436834716849e-01  1.768531046465427e-01  4.287391406433434e+00 2 1 1
+16 6  5.733436834716849e-01 -1.768531046465426e-01  3.897628551303122e+00 2 1 1
+17 3  3.740938811152403e-01 -4.690988894808181e-01  3.507865696172810e+00 2 1 1
+18 4  4.483805615185462e-02 -5.983222783087085e-01  3.118102841042498e+00 2 1 1
+19 5 -3.000000000000003e-01 -5.196152422706636e-01  2.728339985912186e+00 2 1 1
+20 6 -5.405813207414519e-01 -2.603302434705351e-01  2.338577130781874e+00 2 1 1
+21 7 -5.932984957350776e-01  8.942535970570474e-02  1.948814275651561e+00 2 1 1
+22 8 -4.398311230978962e-01  4.081036426625520e-01  1.559051420521249e+00 2 1 1
+23 1 -1.335125603737888e-01  5.849567473090947e-01  1.169288565390937e+00 2 1 1
+24 2  2.192046146198373e-01  5.585242491865231e-01  7.795257102606246e-01 2 1 1
+25 3  4.957432645895974e-01  3.379920348381736e-01  3.897628551303123e-01 2 1 1
+26 4  6.000000000000006e-01  0.000000000000000e+00  1.110223024625157e-16 2 1 1
+
+# Atom-ID, translational, rotational velocity
+Velocities
+
+1  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+2  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+3  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+4  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+5  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+6  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+7  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+8  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+9  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+10  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+11  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+12  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+13  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+14  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+15  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+16  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+17  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+18  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+19  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+20  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+21  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+22  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+23  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+24  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+25  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+26  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+
+# Atom-ID, shape, quaternion
+Ellipsoids
+
+1  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  1.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+2  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.555728057861408e-01  0.000000000000000e+00  0.000000000000000e+00  2.947551744109042e-01
+3  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  8.262387743159949e-01  0.000000000000000e+00  0.000000000000000e+00  5.633200580636221e-01
+4  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  6.234898018587335e-01  0.000000000000000e+00  0.000000000000000e+00  7.818314824680299e-01
+5  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  3.653410243663950e-01  0.000000000000000e+00  0.000000000000000e+00  9.308737486442042e-01
+6  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  7.473009358642424e-02  0.000000000000000e+00  0.000000000000000e+00  9.972037971811802e-01
+7  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -2.225209339563144e-01  0.000000000000000e+00  0.000000000000000e+00  9.749279121818237e-01
+8  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -5.000000000000001e-01  0.000000000000000e+00  0.000000000000000e+00  8.660254037844387e-01
+9  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  7.330518718298263e-01 -0.000000000000000e+00  0.000000000000000e+00 -6.801727377709196e-01
+10  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.009688679024190e-01 -0.000000000000000e+00  0.000000000000000e+00 -4.338837391175581e-01
+11  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.888308262251286e-01 -0.000000000000000e+00  0.000000000000000e+00 -1.490422661761745e-01
+12  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.888308262251286e-01  0.000000000000000e+00  0.000000000000000e+00  1.490422661761745e-01
+13  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.009688679024190e-01  0.000000000000000e+00  0.000000000000000e+00  4.338837391175582e-01
+14  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00 -4.338837391175582e-01  9.009688679024190e-01  0.000000000000000e+00
+15  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00 -1.490422661761746e-01  9.888308262251286e-01  0.000000000000000e+00
+16  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00  1.490422661761745e-01  9.888308262251286e-01 -0.000000000000000e+00
+17  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00  4.338837391175581e-01  9.009688679024190e-01 -0.000000000000000e+00
+18  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  6.801727377709192e-01  7.330518718298267e-01  0.000000000000000e+00
+19  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  8.660254037844386e-01  5.000000000000001e-01  0.000000000000000e+00
+20  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.749279121818235e-01  2.225209339563145e-01  0.000000000000000e+00
+21  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.972037971811801e-01 -7.473009358642428e-02  0.000000000000000e+00
+22  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.308737486442041e-01 -3.653410243663952e-01  0.000000000000000e+00
+23  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  7.818314824680296e-01 -6.234898018587339e-01  0.000000000000000e+00
+24  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  5.633200580636215e-01 -8.262387743159952e-01  0.000000000000000e+00
+25  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00 -2.947551744109044e-01  9.555728057861407e-01  0.000000000000000e+00
+26  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00  0.000000000000000e+00  1.000000000000000e+00 -0.000000000000000e+00
+
+# Bond topology
+Bonds
+
+1  1  1  2
+2  1  2  3
+3  1  3  4
+4  1  4  5
+5  1  5  6
+6  1  6  7
+7  1  7  8
+8  1  8  9
+9  1  9  10
+10  1  10  11
+11  1  11  12
+12  1  12  13
+13  1  14  15
+14  1  15  16
+15  1  16  17
+16  1  17  18
+17  1  18  19
+18  1  19  20
+19  1  20  21
+20  1  21  22
+21  1  22  23
+22  1  23  24
+23  1  24  25
+24  1  25  26
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py b/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py
new file mode 100644
index 0000000000..e5141bc47a
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py
@@ -0,0 +1,828 @@
+#!/usr/bin/env python
+"""
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
+------------------------------------------------------------------------- */
+"""
+"""
+Creates unique base-pairings to avoid asymmetrical H-bonds.  
+
+Modified to create the bead wall setup.
+N_BEADS is the number of beads along one direction, the final system will have N_BEADS^2 beads in the wall. N_BEADS should be set to be odd number.
+"""
+
+
+#Define number of base-pairs per turn for B-form DNA
+N = 10.5
+#Define distance between the big bead and the centre of mass of the last base-pair
+BEAD_OFFSET = 2.0
+WALL_PARTICLE_SIZE = 2.0
+N_BEADS = 11
+
+#Number of unique base type groups (1-4) ACGT counts as one group
+N_BASE_TYPES = 20
+
+
+"""
+Import basic modules
+"""
+import sys, os, timeit
+
+from timeit import default_timer as timer
+start_time = timer()
+"""
+Try to import numpy; if failed, import a local version mynumpy 
+which needs to be provided
+"""
+try:
+    import numpy as np
+except:
+    print("numpy not found. Exiting.", file=sys.stderr)
+    sys.exit(1)
+
+"""
+Check that the required arguments (box offset and size in simulation units 
+and the sequence file were provided
+"""
+try:
+    box_offset = float(sys.argv[1])
+    box_length = float(sys.argv[2])
+    infile = sys.argv[3]
+    if len(sys.argv) == 4:
+        topo = 'strand'
+        lk = 0
+    elif len(sys.argv) == 5:
+        topo = 'strand'
+        lk = int(sys.argv[4])
+           
+except:
+    print("Usage: %s <%s> <%s> <%s> <%s> " % (sys.argv[0], \
+	"box offset", "box length", "file with sequences", "[Lk]"), file=sys.stderr)
+    sys.exit(1)
+box = np.array ([box_length, box_length, box_length])
+
+"""
+Try to open the file and fail gracefully if file cannot be opened
+"""
+try:
+    inp = open (infile, 'r')
+    inp.close()
+except:
+    print("Could not open file '%s' for reading. \
+					      Aborting." % infile, file=sys.stderr)
+    sys.exit(2)
+
+# return parts of a string
+def partition(s, d):
+    if d in s:
+        sp = s.split(d, 1)
+        return sp[0], d, sp[1]
+    else:
+        return s, "", ""
+
+"""
+Define the model constants
+"""
+# set model constants
+PI = np.pi
+POS_BASE =  0.4
+POS_BACK = -0.4
+EXCL_RC1 =  0.711879214356
+EXCL_RC2 =  0.335388426126
+EXCL_RC3 =  0.52329943261
+
+"""
+Define auxillary variables for the construction of a helix
+"""
+# center of the double strand
+COM_CENTRE_DS = POS_BASE + 0.2
+
+# ideal rise between two consecutive nucleotides on the
+# same strand which are to be base paired in a duplex
+BASE_BASE = 0.3897628551303122
+
+# cutoff distance for overlap check
+RC2 = 16
+
+# squares of the excluded volume distances for overlap check
+RC2_BACK = EXCL_RC1**2
+RC2_BASE = EXCL_RC2**2
+RC2_BACK_BASE = EXCL_RC3**2
+
+# enumeration to translate from letters to numbers and vice versa
+number_to_base = {1 : 'A', 2 : 'C', 3 : 'G', 4 : 'T'}
+base_to_number = {'A' : 1, 'a' : 1, 'C' : 2, 'c' : 2,
+                  'G' : 3, 'g' : 3, 'T' : 4, 't' : 4}
+
+# auxillary arrays
+positions = []
+a1s = []
+a3s = []
+quaternions = []
+
+newpositions = []
+newa1s = []
+newa3s = []
+
+basetype  = []
+strandnum = []
+
+bonds = []
+
+""" 
+Convert local body frame to quaternion DOF
+"""
+def exyz_to_quat (mya1, mya3):
+
+    mya2 = np.cross(mya3, mya1)
+    myquat = [1,0,0,0]
+
+    q0sq = 0.25 * (mya1[0] + mya2[1] + mya3[2] + 1.0)
+    q1sq = q0sq - 0.5 * (mya2[1] + mya3[2])
+    q2sq = q0sq - 0.5 * (mya1[0] + mya3[2])
+    q3sq = q0sq - 0.5 * (mya1[0] + mya2[1])
+
+    # some component must be greater than 1/4 since they sum to 1
+    # compute other components from it
+
+    if q0sq >= 0.25:
+        myquat[0] = np.sqrt(q0sq)
+        myquat[1] = (mya2[2] - mya3[1]) / (4.0*myquat[0])
+        myquat[2] = (mya3[0] - mya1[2]) / (4.0*myquat[0])
+        myquat[3] = (mya1[1] - mya2[0]) / (4.0*myquat[0])
+    elif q1sq >= 0.25:
+        myquat[1] = np.sqrt(q1sq)
+        myquat[0] = (mya2[2] - mya3[1]) / (4.0*myquat[1])
+        myquat[2] = (mya2[0] + mya1[1]) / (4.0*myquat[1])
+        myquat[3] = (mya1[2] + mya3[0]) / (4.0*myquat[1])
+    elif q2sq >= 0.25:
+        myquat[2] = np.sqrt(q2sq)
+        myquat[0] = (mya3[0] - mya1[2]) / (4.0*myquat[2])
+        myquat[1] = (mya2[0] + mya1[1]) / (4.0*myquat[2])
+        myquat[3] = (mya3[1] + mya2[2]) / (4.0*myquat[2])
+    elif q3sq >= 0.25:
+        myquat[3] = np.sqrt(q3sq)
+        myquat[0] = (mya1[1] - mya2[0]) / (4.0*myquat[3])
+        myquat[1] = (mya3[0] + mya1[2]) / (4.0*myquat[3])
+        myquat[2] = (mya3[1] + mya2[2]) / (4.0*myquat[3])
+
+    norm = 1.0/np.sqrt(myquat[0]*myquat[0] + myquat[1]*myquat[1] + \
+			  myquat[2]*myquat[2] + myquat[3]*myquat[3])
+    myquat[0] *= norm
+    myquat[1] *= norm
+    myquat[2] *= norm
+    myquat[3] *= norm
+
+    return np.array([myquat[0],myquat[1],myquat[2],myquat[3]])
+
+"""
+Adds a strand to the system by appending it to the array of previous strands
+"""
+def add_strands (mynewpositions, mynewa1s, mynewa3s):
+    overlap = False
+	
+    # This is a simple check for each of the particles where for previously 
+    # placed particles i we check whether it overlaps with any of the 
+    # newly created particles j
+
+    print("## Checking for overlaps", file=sys.stdout)
+
+    for i in range(len(positions)):
+
+        p = positions[i]
+        pa1 = a1s[i]
+
+        for j in range (len(mynewpositions)):
+
+            q = mynewpositions[j]
+            qa1 = mynewa1s[j]
+
+            # skip particles that are anyway too far away
+            dr = p - q
+            dr -= box * np.rint (dr / box)
+            if np.dot(dr, dr) > RC2:
+                continue
+
+            # base site and backbone site of the two particles
+            p_pos_back = p + pa1 * POS_BACK
+            p_pos_base = p + pa1 * POS_BASE
+            q_pos_back = q + qa1 * POS_BACK
+            q_pos_base = q + qa1 * POS_BASE
+
+            # check for no overlap between the two backbone sites
+            dr = p_pos_back - q_pos_back
+            dr -= box * np.rint (dr / box)
+            if np.dot(dr, dr) < RC2_BACK:
+                overlap = True
+
+            # check for no overlap between the two base sites
+            dr = p_pos_base -  q_pos_base
+            dr -= box * np.rint (dr / box)
+            if np.dot(dr, dr) < RC2_BASE:
+                overlap = True
+
+            # check for no overlap between backbone site of particle p 
+            # with base site of particle q
+            dr = p_pos_back - q_pos_base
+            dr -= box * np.rint (dr / box)
+            if np.dot(dr, dr) < RC2_BACK_BASE:
+                overlap = True
+
+            # check for no overlap between base site of particle p and 
+            # backbone site of particle q
+            dr = p_pos_base - q_pos_back
+            dr -= box * np.rint (dr / box)
+            if np.dot(dr, dr) < RC2_BACK_BASE:
+                overlap = True
+
+            # exit if there is an overlap
+            if overlap:
+                return False
+
+    # append to the existing list if no overlap is found
+    if not overlap:
+
+        for p in mynewpositions:
+            positions.append(p)
+        for p in mynewa1s:
+            a1s.append (p)
+        for p in mynewa3s:
+            a3s.append (p)
+	# calculate quaternion from local body frame and append
+        for ia in range(len(mynewpositions)):
+            mynewquaternions = exyz_to_quat(mynewa1s[ia],mynewa3s[ia])
+            quaternions.append(mynewquaternions)
+
+    return True
+
+"""
+Calculate angle of rotation site to site
+"""
+def get_angle(bp):
+   #n, minimal number of bases per turn
+   n = 10.5
+   found = False
+   while found == False:
+       turns = bp/n
+       diff = abs( turns - round(turns))
+       if diff < 0.03:
+           found = True
+           turns = round(turns)+lk
+           angle = (360*turns)/bp
+           angle = round (angle,2)
+           #angle =round( 360/n,2)
+       elif n > 11.5:
+           angle = 35.9
+           found = True
+       else:
+           n += 0.02
+   return angle
+
+
+def get_angle2(bp):
+    turns = bp/N + lk
+    angle = (360*turns)/bp
+    
+    return angle
+
+    
+
+"""
+Returns the rotation matrix defined by an axis and angle
+"""
+def get_rotation_matrix(axis, anglest, nbp=0):
+    # The argument anglest can be either an angle in radiants
+    # (accepted types are float, int or np.float64 or np.float64)
+    # or a tuple [angle, units] where angle is a number and
+    # units is a string. It tells the routine whether to use degrees,
+    # radiants (the default) or base pairs turns.
+    if not isinstance (anglest, (np.float64, np.float32, float, int)):
+        if len(anglest) > 1:
+            if anglest[1] in ["degrees", "deg", "o"]:
+                angle = (np.pi / 180.) * (anglest[0])
+            elif anglest[1] in ["bp"]:
+                if nbp == 0:
+                    angle = int(anglest[0]) * (np.pi / 180.) * (35.9)
+                else:    
+                    ang = get_angle2(nbp)
+                    angle = int(anglest[0]) * (np.pi / 180.) * (ang)
+            else:
+                angle = float(anglest[0])
+        else:
+            angle = float(anglest[0])
+    else:
+        angle = float(anglest) # in degrees (?)
+
+    axis = np.array(axis)
+    axis /= np.sqrt(np.dot(axis, axis))
+
+    ct = np.cos(angle)
+    st = np.sin(angle)
+    olc = 1. - ct
+    x, y, z = axis
+
+    return np.array([[olc*x*x+ct, olc*x*y-st*z, olc*x*z+st*y],
+                    [olc*x*y+st*z, olc*y*y+ct, olc*y*z-st*x],
+                    [olc*x*z-st*y, olc*y*z+st*x, olc*z*z+ct]])
+
+"""
+Generates the position and orientation vectors of a 
+(single or double) strand from a sequence string
+"""
+def generate_strand(bp, sequence=None, start_pos=np.array([0, 0, 0]), \
+	  dir=np.array([0, 0, 1]), perp=False, double=True, rot=0.):
+    # generate empty arrays
+    mynewpositions, mynewa1s, mynewa3s = [], [], []
+
+    # cast the provided start_pos array into a numpy array
+    start_pos = np.array(start_pos, dtype=float)
+
+    # overall direction of the helix
+    dir = np.array(dir, dtype=float)
+    #if sequence == None:
+    #    sequence = np.random.randint(1, 5, bp)
+
+    # the elseif here is most likely redundant 
+    #elif len(sequence) != bp:
+    #    n = bp - len(sequence)
+    #    sequence += np.random.randint(1, 5, n)
+    #    print("sequence is too short, adding %d random bases" % n, file=sys.stderr)
+
+    # normalize direction
+    dir_norm = np.sqrt(np.dot(dir,dir))
+    if dir_norm < 1e-10:
+        print("direction must be a valid vector,\
+                defaulting to (0, 0, 1)", file=sys.stderr)
+        dir = np.array([0, 0, 1])
+    else: dir /= dir_norm
+
+    # find a vector orthogonal to dir to act as helix direction,
+    # if not provided switch off random orientation
+    if perp is None or perp is False:
+        v1 = np.random.random_sample(3)
+        # comment in to suppress randomised base vector
+        v1 = [1,0,0]
+        v1 -= dir * (np.dot(dir, v1))
+        v1 /= np.sqrt(sum(v1*v1))
+    else:
+        v1 = perp;
+
+    # generate rotational matrix representing the overall rotation of the helix
+    R0 = get_rotation_matrix(dir, rot)
+	    
+    # rotation matrix corresponding to one step along the helix
+    R = get_rotation_matrix(dir, [1, "bp"],bp)
+
+    # set the vector a1 (backbone to base) to v1 
+    a1 = v1
+    
+    # apply the global rotation to a1 
+    a1 = np.dot(R0, a1)
+    
+    # set the position of the fist backbone site to start_pos
+    rb = np.array(start_pos)
+	    
+    # set a3 to the direction of the helix
+    a3 = dir
+
+    for i in range(bp):
+    # work out the position of the centre of mass of the nucleotide
+        rcom = rb - COM_CENTRE_DS * a1
+
+        # append to newpositions
+        mynewpositions.append(rcom)
+        mynewa1s.append(a1)
+        mynewa3s.append(a3)
+
+        # if we are not at the end of the helix, we work out a1 and rb for the 
+        # next nucleotide along the helix
+        if i != bp - 1:
+            a1 = np.dot(R, a1)
+            rb += a3 * BASE_BASE
+
+    # if we are working on a double strand, we do a cycle similar 
+    # to the previous one but backwards
+    if double == True:
+        a1 = -a1
+        a3 = -dir
+        R = R.transpose()
+        for i in range(bp):
+            rcom = rb - COM_CENTRE_DS * a1
+            mynewpositions.append (rcom)
+            mynewa1s.append (a1)
+            mynewa3s.append (a3)
+            a1 = np.dot(R, a1)
+            rb += a3 * BASE_BASE
+    
+  
+    #Calculate the positions of the bead wall
+    
+    last_base1 = mynewpositions[int( len(mynewpositions)/2 - 1) ]
+    last_base2 = mynewpositions[int( len(mynewpositions)/2) ]
+    mid_point =  (last_base1 + last_base2) / 2 
+    
+    NN = N_BEADS**2
+    p1 = [mid_point[0] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[1] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[2] + BEAD_OFFSET ]
+    for i in range(N_BEADS):
+        for j in range(N_BEADS):
+            position = [ p1[0] + 2*i*WALL_PARTICLE_SIZE, p1[1] + 2*j*WALL_PARTICLE_SIZE, p1[2]]
+            mynewa1s.append([1,0,0])
+            mynewa3s.append([1,0,0])
+            mynewpositions.append(position)
+
+    assert (len (mynewpositions) > 0)
+
+    return [mynewpositions, mynewa1s, mynewa3s]
+
+
+
+"""
+Main function for this script.
+Reads a text file with the following format:
+- Each line contains the sequence for a single strand (A,C,G,T)
+- Lines beginning with the keyword 'DOUBLE' produce double-stranded DNA
+
+Ex: Two ssDNA (single stranded DNA)
+ATATATA
+GCGCGCG
+
+Ex: Two strands, one double stranded, the other single stranded.
+DOUBLE AGGGCT
+CCTGTA
+
+"""
+
+def read_strands(filename):
+    try:
+        infile = open (filename)
+    except:
+        print("Could not open file '%s'. Aborting." % filename, file=sys.stderr)
+        sys.exit(2)
+
+    # This block works out the number of nucleotides and strands by reading 
+    # the number of non-empty lines in the input file and the number of letters,
+    # taking the possible DOUBLE keyword into account.
+    nstrands, nnucl, nbonds = 0, 0, 0
+    lines = infile.readlines()
+    for line in lines:
+        line = line.upper().strip()
+        if len(line) == 0:
+            continue
+        if line[:6] == 'DOUBLE':
+            line = line.split()[1]
+            length = len(line)
+            print("## Found duplex of %i base pairs" % length, file=sys.stdout)
+            nnucl += 2*length
+            nstrands += 2
+            nbonds+= 2*length
+            
+        else:
+            line = line.split()[0]
+            length = len(line)
+            print("## Found single strand of %i bases" % length, file=sys.stdout)
+            nnucl += length
+            nstrands += 1
+            if topo == 'ring':
+                nbonds =+ length
+            else:
+                nbonds += length+1
+    # rewind the sequence input file
+    infile.seek(0)
+
+    print("## nstrands, nnucl = ", nstrands, nnucl, file=sys.stdout)
+
+    # generate the data file in LAMMPS format
+    try:
+        out = open ("data.oxdna", "w")
+    except:
+        print("Could not open data file for writing. Aborting.", file=sys.stderr)
+        sys.exit(2)
+	
+    lines = infile.readlines()
+    nlines = len(lines)
+    i = 1
+    myns = 0
+    noffset = 1
+
+    for line in lines:
+        line = line.upper().strip()
+
+        # skip empty lines
+        if len(line) == 0: 
+            i += 1
+            continue
+
+	# block for duplexes: last argument of the generate function 
+	# is set to 'True'
+        if line[:6] == 'DOUBLE':
+            line = line.split()[1]
+            length = len(line)
+            seq = [(base_to_number[x]) for x in line]
+            seq = np.array(seq,dtype=int)
+            n_a, n_c, n_g, n_t = 0, 0, 0, 0
+            for s in range(seq.size):
+                if seq[s] == 1:
+                    n_a += 1
+                elif seq[s] == 2:
+                    n_c += 1
+                elif seq[s] ==3:
+                    n_g += 1
+                elif seq[s] == 4:
+                    n_t += 1
+            smallest_n_bases = n_c
+            if n_a < n_c:
+                smallest_n_bases = n_a
+            if smallest_n_bases > n_t:
+                smallest_n_bases = n_t
+            if smallest_n_bases > n_g:
+                smallest_n_bases = n_g
+             
+            if smallest_n_bases < N_BASE_TYPES:
+                print('## Not enough occurances of base types in the sequence for ' + str(N_BASE_TYPES))
+                print('## unique base types, switching to ' + str(smallest_n_bases) + ' unique types')
+            else:
+                smallest_n_bases = N_BASE_TYPES
+           
+            a, c, g, t = -3, -2, -1, 0
+            for s in range(seq.size):
+                if seq[s] == 1: 
+                    if a < (smallest_n_bases*4-3):
+                        a += 4
+                    else:
+                        a = 1
+                    seq[s] = a
+                
+                elif seq[s] == 2: 
+                    if c < (smallest_n_bases*4-2):
+                        c += 4
+                    else:
+                        c = 2
+                    seq[s] = c
+
+                elif seq[s] == 3:
+                    if g < (smallest_n_bases*4-1):
+                        g += 4
+                    else:
+                        g = 3
+                    seq[s] = g
+                elif seq[s] == 4:
+                    if t < (smallest_n_bases*4):
+                        t += 4
+                    else:
+                        t = 4
+                    seq[s] = t
+                
+
+
+            myns += 1
+
+            for b in range(length):
+                basetype.append(seq[b])
+                strandnum.append(myns)
+
+            for b in range(length-1):
+                bondpair = [noffset + b, noffset + b + 1]
+                bonds.append(bondpair)
+     
+            
+            noffset += length 
+
+            # create the sequence of the second strand as made of 
+            # complementary bases
+            #seq2 = [5-s for s in seq]
+            seq2 = seq
+            for s in range(seq2.size):
+                if seq2[s]%4 == 1:
+                    seq2[s] += 3
+                elif seq2[s]%4 == 2:
+                    seq2[s] += 1
+                elif seq2[s]%4 == 3:
+                    seq2[s] -= 1
+                elif seq2[s]%4 == 0:
+                    seq2[s] -= 3    
+
+            #seq2.reverse()
+
+            myns += 1
+
+            for b in range(length):
+                basetype.append(seq2[b])
+                strandnum.append(myns)
+
+            for b in range(length-1):
+                bondpair = [noffset + b, noffset + b + 1]
+                bonds.append(bondpair)
+
+                     
+            #create wall bead types
+            bead_type = 4*smallest_n_bases + 1
+            for i in range(N_BEADS**2):
+                
+                basetype.append(bead_type)
+                basetype.append(bead_type)
+                strandnum.append(bead_type)
+                strandnum.append(bead_type)
+            #bonds.append([length, noffset + length])
+            #bonds.append([length+1, noffset + length])
+
+            noffset += length
+
+            print("## Created duplex of %i bases" % (2*length), file=sys.stdout)
+
+            # generate random position of the first nucleotide
+            com = box_offset + np.random.random_sample(3) * box
+            # comment out to randomise
+            com = [0,0,0]
+
+            # generate the random direction of the helix 
+            axis = np.random.random_sample(3)
+            # comment out to randomise
+            axis = [0,0,1]
+            axis /= np.sqrt(np.dot(axis, axis))
+
+            # use the generate function defined above to create 
+            # the position and orientation vector of the strand
+            if topo == 'ring':
+                newpositions, newa1s, newa3s = generate_ring(len(line), \
+                      sequence=seq, dir=axis, start_pos=com, double=True)
+            else:
+                newpositions, newa1s, newa3s = generate_strand(len(line), \
+                    sequence=seq, dir=axis, start_pos=com, double=True)
+
+            # generate a new position for the strand until it does not overlap
+            # with anything already present
+            start = timer()
+            while not add_strands(newpositions, newa1s, newa3s):
+                com = box_offset + np.random.random_sample(3) * box
+                axis = np.random.random_sample(3)
+                axis /= np.sqrt(np.dot(axis, axis))
+                if topo == 'ring':
+                    newpositions, newa1s, newa3s = generate_ring(len(line), \
+                        sequence=seq, dir=axis, start_pos=com, double=True)
+                else:
+                    newpositions, newa1s, newa3s = generate_strand(len(line), \
+                        sequence=seq, dir=axis, start_pos=com, double=True)
+                print("## Trying %i" % i, file=sys.stdout)
+            end = timer()
+            print("## Added duplex of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \
+                          (2*length, i, nlines, end-start, len(positions), nnucl), file=sys.stdout)
+
+	# block for single strands: last argument of the generate function 
+	# is set to 'False'
+        else:
+            length = len(line)
+            seq = [(base_to_number[x]) for x in line]
+
+            myns += 1
+            for b in range(length):
+                basetype.append(seq[b])
+                strandnum.append(myns)
+
+            for b in range(length-1):
+                bondpair = [noffset + b, noffset + b + 1]
+                bonds.append(bondpair)
+            if topo == 'ring':    
+                bondpair = [noffset, noffset + length-1]
+                bonds.append(bondpair)
+            noffset += length
+            
+
+	    # generate random position of the first nucleotide
+            com = box_offset + np.random.random_sample(3) * box
+            # comment out to randomise
+            com = [-30,0,0]
+
+            # generate the random direction of the helix 
+            axis = np.random.random_sample(3)
+            # comment out to randomise
+            axis = [0,0,1]
+            axis /= np.sqrt(np.dot(axis, axis))
+
+            print("## Created single strand of %i bases" % length, file=sys.stdout)
+            if topo == 'ring':    
+                newpositions, newa1s, newa3s = generate_ring(length, \
+		              sequence=seq, dir=axis, start_pos=com, double=False)
+            else:
+                newpositions, newa1s, newa3s = generate_strand(length, \
+		               sequence=seq, dir=axis, start_pos=com, double=False)
+            start = timer()
+            while not add_strands(newpositions, newa1s, newa3s):
+                com = box_offset + np.random.random_sample(3) * box
+                axis = np.random.random_sample(3)
+                axis /= np.sqrt(np.dot(axis, axis))
+                if topo == 'ring':
+                    newpositions, newa1s, newa3s = generate_ring(length, \
+                          sequence=seq, dir=axis, start_pos=com, double=False)
+
+                else:    
+                    newpositions, newa1s, newa3s = generate_strand(length, \
+                          sequence=seq, dir=axis, start_pos=com, double=False)
+                print("## Trying  %i" % (i), file=sys.stdout)
+            end = timer()
+            print("## Added single strand of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \
+				      (length, i, nlines, end-start,len(positions), nnucl), file=sys.stdout)
+
+        i += 1
+
+    # sanity check
+    #if not len(positions) == nnucl:
+    #    print(len(positions), nnucl)
+    #    raise AssertionError
+    nnucl = nnucl + (N_BEADS**2)
+    nbonds -= 4
+	
+    out.write('# LAMMPS data file\n')
+    out.write('%d atoms\n' % nnucl)
+    out.write('%d ellipsoids\n' % nnucl)
+    out.write('%d bonds\n' % nbonds)
+    out.write('\n')
+    out.write('%d atom types\n' %bead_type )
+    out.write('1 bond types\n')
+    out.write('\n')
+    out.write('# System size\n')
+    out.write('%f %f xlo xhi\n' % (box_offset,box_offset+box_length))
+    out.write('%f %f ylo yhi\n' % (box_offset,box_offset+box_length))
+    out.write('%f %f zlo zhi\n' % (0,box_length))
+
+    #out.write('\n')
+    #out.write('Masses\n')
+    #out.write('\n')
+    #out.write('1 3.1575\n')
+    #out.write('2 3.1575\n')
+    #out.write('3 3.1575\n')
+    #out.write('4 3.1575\n')
+    #out.write('5 3.1575\n')
+
+    # for each nucleotide print a line under the headers
+    # Atoms, Velocities, Ellipsoids and Bonds
+    out.write('\n')
+    out.write(\
+      '# Atom-ID, type, position, molecule-ID, ellipsoid flag, density\n')
+    out.write('Atoms\n')
+    out.write('\n')
+    
+    for i in range(nnucl):
+        out.write('%d %d %22.15le %22.15le %22.15le %d 1 1\n' \
+                  % (i+1, basetype[i], \
+                     positions[i][0], positions[i][1], positions[i][2], \
+                     strandnum[i]))
+
+    out.write('\n')
+    out.write('# Atom-ID, translational, rotational velocity\n')
+    out.write('Velocities\n')
+    out.write('\n')
+
+    for i in range(nnucl):
+        out.write("%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \
+                  % (i+1,0.0,0.0,0.0,0.0,0.0,0.0))
+
+    out.write('\n')
+    out.write('# Atom-ID, shape, quaternion\n')
+    out.write('Ellipsoids\n')
+    out.write('\n')
+
+    for i in range(nnucl):
+        out.write(\
+    "%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n"  \
+      % (i+1,1.1739845031423408,1.1739845031423408,1.1739845031423408, \
+	quaternions[i][0],quaternions[i][1], quaternions[i][2],quaternions[i][3]))
+ 
+    out.write('\n')
+    out.write('# Bond topology\n')
+    out.write('Bonds\n')
+    out.write('\n')
+
+    for i in range(nbonds):
+        if i < nbonds-2:
+             out.write("%d  %d  %d  %d\n" % (i+1,1,bonds[i][0],bonds[i][1]))
+        #else:
+        
+        #out.write("%d  %d  %d  %d\n" % (i+1,2,bonds[i][0],bonds[i][1]))
+
+    out.close()
+
+    print("## Wrote data to 'data.oxdna'", file=sys.stdout)
+    print("## DONE", file=sys.stdout)
+
+# call the above main() function, which executes the program
+read_strands (infile)
+
+end_time=timer()
+runtime = end_time-start_time
+hours = runtime/3600
+minutes = (runtime-np.rint(hours)*3600)/60
+seconds = (runtime-np.rint(hours)*3600-np.rint(minutes)*60)%60
+print("## Total runtime %ih:%im:%.2fs" % (hours,minutes,seconds), file=sys.stdout)
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type
new file mode 100644
index 0000000000..0570cf042d
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type
@@ -0,0 +1,94 @@
+variable number	equal 1
+variable ofreq	equal 10000
+variable efreq	equal 10000
+
+variable ntype equal 4
+
+variable T equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 2.0 bin 
+neigh_modify every 10 delay 0 check yes
+
+read_data data.duplex4.4type
+mass * 3.1575
+
+group all type 1 4
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene 
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh 
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 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   
+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
+
+label loop
+variable base loop ${ntype} 
+  variable basemod equal ${base}%4
+  if "${basemod} == 1" then &
+    "variable comp equal ${base}+3" &
+    "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then &
+    "variable comp equal ${base}+1" &
+    "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.4type loop
+
+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 
+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
+pair_coeff * * oxdna2/dh      ${T} 0.2 0.815
+
+# Langevin dynamics
+fix 1 all nve/asphere
+fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10
+
+timestep 1e-4
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz 
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %13.6le %13.6le %13.6le %d %d %d  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le "
+
+#restart 10000 config0_restart config1_restart
+
+run 100000
+
+#write_restart config.${number}.*
+
+
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type
new file mode 100644
index 0000000000..dae853a113
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type
@@ -0,0 +1,94 @@
+variable number	equal 1
+variable ofreq	equal 10000
+variable efreq	equal 10000
+
+variable ntype equal 8
+
+variable T equal 0.1
+
+units lj
+
+dimension 3
+
+newton on
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin 
+neigh_modify every 10 delay 0 check yes
+
+read_data data.duplex4.8type
+mass * 3.1575
+
+group all type 1 8
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene 
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh 
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 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   
+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
+
+label loop
+variable base loop ${ntype} 
+  variable basemod equal ${base}%4
+  if "${basemod} == 1" then &
+    "variable comp equal ${base}+3" &
+    "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then &
+    "variable comp equal ${base}+1" &
+    "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+
+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 
+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
+pair_coeff * * oxdna2/dh      ${T} 0.2 0.815
+
+# Langevin dynamics
+fix 1 all nve/asphere
+fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10
+
+timestep 1e-4
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz 
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %13.6le %13.6le %13.6le %d %d %d  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le "
+
+#restart 10000 config0_restart config1_restart
+
+run 100000
+
+#write_restart config.${number}.*
+
+
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1
new file mode 100644
index 0000000000..d0195dd8e8
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1
@@ -0,0 +1,232 @@
+LAMMPS (7 Aug 2019)
+variable number	equal 1
+variable ofreq	equal 10000
+variable efreq	equal 10000
+
+variable ntype equal 4
+
+variable T equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 2.0 bin
+neigh_modify every 10 delay 0 check yes
+
+read_data data.duplex4.4type
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  26 atoms
+  reading velocities ...
+  26 velocities
+  26 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  24 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 6.2e-05 secs
+  read_data CPU = 0.001124 secs
+mass * 3.1575
+
+group all type 1 4
+26 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 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
+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
+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
+
+label loop
+variable base loop ${ntype}
+variable base loop 4
+  variable basemod equal ${base}%4
+  variable basemod equal 1%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+3
+variable comp equal 1+3
+pair_coeff ${base} ${comp} 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
+pair_coeff 1 ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.4type loop
+variable base loop ${ntype}
+variable base loop 4
+  variable basemod equal ${base}%4
+  variable basemod equal 2%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+1
+variable comp equal 2+1
+pair_coeff ${base} ${comp} 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
+pair_coeff 2 ${comp} 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
+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
+next base
+jump in.duplex4.4type loop
+variable base loop ${ntype}
+variable base loop 4
+  variable basemod equal ${base}%4
+  variable basemod equal 3%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.4type loop
+variable base loop ${ntype}
+variable base loop 4
+  variable basemod equal ${base}%4
+  variable basemod equal 4%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.4type loop
+
+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
+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
+pair_coeff * * oxdna2/dh      ${T} 0.2 0.815
+pair_coeff * * oxdna2/dh      0.1 0.2 0.815
+
+# Langevin dynamics
+fix 1 all nve/asphere
+fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10
+fix 2 all langevin 0.1 ${T} 25.0 457145 angmom 10
+fix 2 all langevin 0.1 0.1 25.0 457145 angmom 10
+
+timestep 1e-4
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 10000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump out all custom 10000 out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump out all custom 10000 out.1.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %13.6le %13.6le %13.6le %d %d %d  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le "
+
+#restart 10000 config0_restart config1_restart
+
+run 100000
+Neighbor list info ...
+  update every 10 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.63899
+  ghost atom cutoff = 5.63899
+  binsize = 2.81949, bins = 15 15 15
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.89 | 3.89 | 3.89 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.6384018  0.037304147   -1.6010976 6.7769766e-05 
+10000  ekin = 1.01296379553452 |  erot = 1.38476360245491 | epot = -41.9785360036035 | etot = -39.5808086056141
+20000  ekin = 1.75607695499755 |  erot = 1.86620102096623 | epot = -41.9558496477913 | etot = -38.3335716718275
+30000  ekin = 2.25878673688255 |  erot = 2.60035907744906 | epot = -41.2869827431736 | etot = -36.427836928842
+40000  ekin = 2.11105717434601 |  erot = 3.16611217122795 | epot = -40.2762731426449 | etot = -34.999103797071
+50000  ekin = 3.05379083545185 |  erot = 2.45050275456902 | epot = -40.3032957287999 | etot = -34.799002138779
+60000  ekin = 3.05154113920288 |  erot = 2.52539576708931 | epot = -39.6800099891302 | etot = -34.103073082838
+70000  ekin = 3.23212209366503 |  erot = 3.28914763888578 | epot = -40.1240667487288 | etot = -33.602797016178
+80000  ekin = 2.82623224207568 |  erot = 2.91292948677805 | epot = -39.0983962904507 | etot = -33.3592345615969
+90000  ekin = 3.05995314905566 |  erot = 3.5429982411034 | epot = -39.1646070343971 | etot = -32.561655644238
+100000  ekin = 3.46139546969836 |  erot = 4.11704803295073 | epot = -38.5124679837256 | etot = -30.9340244810765
+  100000  0.092303879   -1.5243833  0.043134544   -1.3481182 6.862374e-06 
+Loop time of 7.99505 on 1 procs for 100000 steps with 26 atoms
+
+Performance: 108066.893 tau/day, 12507.742 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.2072     | 7.2072     | 7.2072     |   0.0 | 90.15
+Bond    | 0.14292    | 0.14292    | 0.14292    |   0.0 |  1.79
+Neigh   | 1.9e-05    | 1.9e-05    | 1.9e-05    |   0.0 |  0.00
+Comm    | 0.015676   | 0.015676   | 0.015676   |   0.0 |  0.20
+Output  | 0.001372   | 0.001372   | 0.001372   |   0.0 |  0.02
+Modify  | 0.61071    | 0.61071    | 0.61071    |   0.0 |  7.64
+Other   |            | 0.01714    |            |       |  0.21
+
+Nlocal:    26 ave 26 max 26 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:    325 ave 325 max 325 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 325
+Ave neighs/atom = 12.5
+Ave special neighs/atom = 5.07692
+Neighbor list builds = 1
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+
+
+Total wall time: 0:00:07
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4
new file mode 100644
index 0000000000..a5647ccd77
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4
@@ -0,0 +1,232 @@
+LAMMPS (7 Aug 2019)
+variable number	equal 1
+variable ofreq	equal 10000
+variable efreq	equal 10000
+
+variable ntype equal 4
+
+variable T equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 2.0 bin
+neigh_modify every 10 delay 0 check yes
+
+read_data data.duplex4.4type
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  26 atoms
+  reading velocities ...
+  26 velocities
+  26 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  24 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 0.000173 secs
+  read_data CPU = 0.00242 secs
+mass * 3.1575
+
+group all type 1 4
+26 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 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
+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
+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
+
+label loop
+variable base loop ${ntype}
+variable base loop 4
+  variable basemod equal ${base}%4
+  variable basemod equal 1%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+3
+variable comp equal 1+3
+pair_coeff ${base} ${comp} 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
+pair_coeff 1 ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.4type loop
+variable base loop ${ntype}
+variable base loop 4
+  variable basemod equal ${base}%4
+  variable basemod equal 2%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+1
+variable comp equal 2+1
+pair_coeff ${base} ${comp} 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
+pair_coeff 2 ${comp} 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
+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
+next base
+jump in.duplex4.4type loop
+variable base loop ${ntype}
+variable base loop 4
+  variable basemod equal ${base}%4
+  variable basemod equal 3%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.4type loop
+variable base loop ${ntype}
+variable base loop 4
+  variable basemod equal ${base}%4
+  variable basemod equal 4%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.4type loop
+
+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
+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
+pair_coeff * * oxdna2/dh      ${T} 0.2 0.815
+pair_coeff * * oxdna2/dh      0.1 0.2 0.815
+
+# Langevin dynamics
+fix 1 all nve/asphere
+fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10
+fix 2 all langevin 0.1 ${T} 25.0 457145 angmom 10
+fix 2 all langevin 0.1 0.1 25.0 457145 angmom 10
+
+timestep 1e-4
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 10000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump out all custom 10000 out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump out all custom 10000 out.1.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %13.6le %13.6le %13.6le %d %d %d  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le "
+
+#restart 10000 config0_restart config1_restart
+
+run 100000
+Neighbor list info ...
+  update every 10 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.63899
+  ghost atom cutoff = 5.63899
+  binsize = 2.81949, bins = 15 15 15
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 9.499 | 9.682 | 9.864 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.6384018  0.037304147   -1.6010976 6.7769766e-05 
+10000  ekin = 1.20524984175817 |  erot = 1.2679122962101 | epot = -41.9183873815797 | etot = -39.4452252436114
+20000  ekin = 1.60856540355485 |  erot = 2.64140880508964 | epot = -41.0106168994545 | etot = -36.76064269081
+30000  ekin = 2.821101638199 |  erot = 3.06373823252434 | epot = -40.9348041675027 | etot = -35.0499642967793
+40000  ekin = 2.36296917392486 |  erot = 3.53353555114673 | epot = -39.5591676362755 | etot = -33.6626629112039
+50000  ekin = 2.93383938780818 |  erot = 3.39920211088179 | epot = -40.3602175538497 | etot = -34.0271760551597
+60000  ekin = 2.42811021532829 |  erot = 2.75130045540831 | epot = -39.3178531324554 | etot = -34.1384424617188
+70000  ekin = 2.7282200818863 |  erot = 3.76502037022117 | epot = -40.5673105068195 | etot = -34.074070054712
+80000  ekin = 2.90877851656705 |  erot = 2.43617899356904 | epot = -38.4099618426175 | etot = -33.0650043324814
+90000  ekin = 3.89203816080263 |  erot = 2.67194811393274 | epot = -39.1880466354802 | etot = -32.6240603607448
+100000  ekin = 3.98445325397832 |  erot = 2.77079124049636 | epot = -39.2805505658488 | etot = -32.5253060713741
+  100000   0.10625209   -1.5603519  0.049561514   -1.3575422 -1.7755557e-05 
+Loop time of 7.14827 on 4 procs for 100000 steps with 26 atoms
+
+Performance: 120868.376 tau/day, 13989.395 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.047776   | 3.0726     | 6.3143     | 172.8 | 42.98
+Bond    | 0.00736    | 0.056846   | 0.10864    |  20.7 |  0.80
+Neigh   | 1.9e-05    | 1.9e-05    | 1.9e-05    |   0.0 |  0.00
+Comm    | 0.30925    | 3.451      | 6.3739     | 157.5 | 48.28
+Output  | 0.000896   | 0.0010197  | 0.001301   |   0.5 |  0.01
+Modify  | 0.015512   | 0.18417    | 0.37845    |  39.4 |  2.58
+Other   |            | 0.3826     |            |       |  5.35
+
+Nlocal:    6.5 ave 13 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    19.5 ave 26 max 13 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    123.5 ave 247 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 494
+Ave neighs/atom = 19
+Ave special neighs/atom = 5.07692
+Neighbor list builds = 1
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+
+
+Total wall time: 0:00:07
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1
new file mode 100644
index 0000000000..c93943a4c7
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1
@@ -0,0 +1,274 @@
+LAMMPS (7 Aug 2019)
+variable number	equal 1
+variable ofreq	equal 10000
+variable efreq	equal 10000
+
+variable ntype equal 8
+
+variable T equal 0.1
+
+units lj
+
+dimension 3
+
+newton on
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 10 delay 0 check yes
+
+read_data data.duplex4.8type
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  26 atoms
+  reading velocities ...
+  26 velocities
+  26 ellipsoids
+  scanning bonds ...
+  1 = max bonds/atom
+  reading bonds ...
+  24 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 6.5e-05 secs
+  read_data CPU = 0.001139 secs
+mass * 3.1575
+
+group all type 1 8
+26 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 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
+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
+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
+
+label loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 1%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+3
+variable comp equal 1+3
+pair_coeff ${base} ${comp} 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
+pair_coeff 1 ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 2%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+1
+variable comp equal 2+1
+pair_coeff ${base} ${comp} 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
+pair_coeff 2 ${comp} 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
+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
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 3%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 4%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 5%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+3
+variable comp equal 5+3
+pair_coeff ${base} ${comp} 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
+pair_coeff 5 ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 5 8 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 6%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+1
+variable comp equal 6+1
+pair_coeff ${base} ${comp} 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
+pair_coeff 6 ${comp} 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
+pair_coeff 6 7 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
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 7%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 8%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+
+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
+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
+pair_coeff * * oxdna2/dh      ${T} 0.2 0.815
+pair_coeff * * oxdna2/dh      0.1 0.2 0.815
+
+# Langevin dynamics
+fix 1 all nve/asphere
+fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10
+fix 2 all langevin 0.1 ${T} 25.0 457145 angmom 10
+fix 2 all langevin 0.1 0.1 25.0 457145 angmom 10
+
+timestep 1e-4
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 10000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump out all custom 10000 out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump out all custom 10000 out.1.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %13.6le %13.6le %13.6le %d %d %d  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le "
+
+#restart 10000 config0_restart config1_restart
+
+run 100000
+Neighbor list info ...
+  update every 10 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.63899
+  ghost atom cutoff = 4.63899
+  binsize = 2.31949, bins = 18 18 18
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 3.905 | 3.905 | 3.905 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.6384018  0.037304147   -1.6010976 6.7769766e-05 
+10000  ekin = 1.0129637955345 |  erot = 1.38476360245492 | epot = -41.9785360036034 | etot = -39.580808605614
+20000  ekin = 1.75607695499755 |  erot = 1.86620102096618 | epot = -41.9558496477911 | etot = -38.3335716718274
+30000  ekin = 2.25878673688259 |  erot = 2.60035907744898 | epot = -41.2869827431736 | etot = -36.427836928842
+40000  ekin = 2.11105717434584 |  erot = 3.16611217122799 | epot = -40.2762731426449 | etot = -34.9991037970711
+50000  ekin = 3.05379083545187 |  erot = 2.45050275456888 | epot = -40.3032957287998 | etot = -34.7990021387791
+60000  ekin = 3.05154113920291 |  erot = 2.5253957670889 | epot = -39.6800099891299 | etot = -34.1030730828381
+70000  ekin = 3.23212209366464 |  erot = 3.28914763888543 | epot = -40.1240667487278 | etot = -33.6027970161777
+80000  ekin = 2.82623224207591 |  erot = 2.91292948677732 | epot = -39.0983962904496 | etot = -33.3592345615963
+90000  ekin = 3.05995314905694 |  erot = 3.54299824110274 | epot = -39.164607034397 | etot = -32.5616556442373
+100000  ekin = 3.46139546969892 |  erot = 4.11704803295143 | epot = -38.512467983727 | etot = -30.9340244810767
+  100000  0.092303879   -1.5243833  0.043134544   -1.3481182 6.862374e-06 
+Loop time of 7.94086 on 1 procs for 100000 steps with 26 atoms
+
+Performance: 108804.336 tau/day, 12593.094 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.1507     | 7.1507     | 7.1507     |   0.0 | 90.05
+Bond    | 0.14487    | 0.14487    | 0.14487    |   0.0 |  1.82
+Neigh   | 6.4e-05    | 6.4e-05    | 6.4e-05    |   0.0 |  0.00
+Comm    | 0.032259   | 0.032259   | 0.032259   |   0.0 |  0.41
+Output  | 0.003484   | 0.003484   | 0.003484   |   0.0 |  0.04
+Modify  | 0.59013    | 0.59013    | 0.59013    |   0.0 |  7.43
+Other   |            | 0.01934    |            |       |  0.24
+
+Nlocal:    26 ave 26 max 26 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:    323 ave 323 max 323 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 323
+Ave neighs/atom = 12.4231
+Ave special neighs/atom = 5.07692
+Neighbor list builds = 4
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+
+
+Total wall time: 0:00:07
diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4
new file mode 100644
index 0000000000..5cda079e9c
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4
@@ -0,0 +1,274 @@
+LAMMPS (7 Aug 2019)
+variable number	equal 1
+variable ofreq	equal 10000
+variable efreq	equal 10000
+
+variable ntype equal 8
+
+variable T equal 0.1
+
+units lj
+
+dimension 3
+
+newton on
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 10 delay 0 check yes
+
+read_data data.duplex4.8type
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  26 atoms
+  reading velocities ...
+  26 velocities
+  26 ellipsoids
+  scanning bonds ...
+  1 = max bonds/atom
+  reading bonds ...
+  24 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 0.000232 secs
+  read_data CPU = 0.002447 secs
+mass * 3.1575
+
+group all type 1 8
+26 atoms in group all
+
+# oxDNA bond interactions - FENE backbone
+bond_style oxdna2/fene
+bond_coeff * 2.0 0.25 0.7564
+
+# oxDNA pair interactions
+pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh
+pair_coeff * * oxdna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxdna2/stk     seqdep ${T} 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
+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
+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
+
+label loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 1%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+3
+variable comp equal 1+3
+pair_coeff ${base} ${comp} 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
+pair_coeff 1 ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 1 4 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 2%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+1
+variable comp equal 2+1
+pair_coeff ${base} ${comp} 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
+pair_coeff 2 ${comp} 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
+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
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 3%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 4%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 5%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+3
+variable comp equal 5+3
+pair_coeff ${base} ${comp} 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
+pair_coeff 5 ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+pair_coeff 5 8 oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 6%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+variable comp equal ${base}+1
+variable comp equal 6+1
+pair_coeff ${base} ${comp} 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
+pair_coeff 6 ${comp} 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
+pair_coeff 6 7 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
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 7%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+variable base loop ${ntype}
+variable base loop 8
+  variable basemod equal ${base}%4
+  variable basemod equal 8%4
+  if "${basemod} == 1" then     "variable comp equal ${base}+3"     "pair_coeff ${base} ${comp} oxdna2/hbond   seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45"
+  if "${basemod} == 2" then     "variable comp equal ${base}+1"     "pair_coeff ${base} ${comp} 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"
+next base
+jump in.duplex4.8type loop
+
+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
+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
+pair_coeff * * oxdna2/dh      ${T} 0.2 0.815
+pair_coeff * * oxdna2/dh      0.1 0.2 0.815
+
+# Langevin dynamics
+fix 1 all nve/asphere
+fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10
+fix 2 all langevin 0.1 ${T} 25.0 457145 angmom 10
+fix 2 all langevin 0.1 0.1 25.0 457145 angmom 10
+
+timestep 1e-4
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 10000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump out all custom 10000 out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump out all custom 10000 out.1.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4]  vx vy vz
+dump_modify out sort id
+dump_modify out format line "%d %d %d  %13.6le %13.6le %13.6le %d %d %d  %13.6le %13.6le %13.6le  %13.6le %13.6le %13.6le  %13.6le "
+
+#restart 10000 config0_restart config1_restart
+
+run 100000
+Neighbor list info ...
+  update every 10 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.63899
+  ghost atom cutoff = 4.63899
+  binsize = 2.31949, bins = 18 18 18
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxdna2/excv, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) pair oxdna2/stk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxdna2/hbond, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxdna2/xstk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxdna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxdna2/dh, perpetual, copy from (1)
+      attributes: half, newton on
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 9.381 | 9.563 | 9.746 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0   -1.6384018  0.037304147   -1.6010976 6.7769766e-05 
+10000  ekin = 1.20524984175816 |  erot = 1.26791229621008 | epot = -41.9183873815797 | etot = -39.4452252436115
+20000  ekin = 1.6085654035548 |  erot = 2.6414088050897 | epot = -41.0106168994546 | etot = -36.7606426908101
+30000  ekin = 2.82110163819891 |  erot = 3.06373823252419 | epot = -40.9348041675026 | etot = -35.0499642967795
+40000  ekin = 2.35553603700794 |  erot = 3.60405945883761 | epot = -39.5418687902286 | etot = -33.5822732943831
+50000  ekin = 3.06061403125833 |  erot = 3.35548669087246 | epot = -40.3236585928169 | etot = -33.9075578706861
+60000  ekin = 2.7347216991605 |  erot = 4.23926242244084 | epot = -39.5379959923263 | etot = -32.564011870725
+70000  ekin = 3.46562604991873 |  erot = 2.8521307045909 | epot = -38.7237000550356 | etot = -32.4059433005259
+80000  ekin = 3.17815543267806 |  erot = 3.11078099027451 | epot = -39.7525036398366 | etot = -33.463567216884
+90000  ekin = 3.51635117668857 |  erot = 2.58384069017333 | epot = -39.4762533092413 | etot = -33.3760614423795
+100000  ekin = 3.64218174280962 |  erot = 2.88607181210736 | epot = -37.6002449519119 | etot = -31.0719913969949
+  100000  0.097124846   -1.5164679  0.070304678   -1.3060794 -2.9111933e-05 
+Loop time of 5.64462 on 4 procs for 100000 steps with 26 atoms
+
+Performance: 153066.031 tau/day, 17715.976 timesteps/s
+99.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.069668   | 2.1601     | 4.2189     | 138.7 | 38.27
+Bond    | 0.008542   | 0.052544   | 0.095929   |  18.7 |  0.93
+Neigh   | 4.8e-05    | 5.6e-05    | 6.4e-05    |   0.0 |  0.00
+Comm    | 0.90402    | 3.1443     | 5.4155     | 124.9 | 55.70
+Output  | 0.001003   | 0.0011317  | 0.001468   |   0.6 |  0.02
+Modify  | 0.021098   | 0.20024    | 0.38154    |  39.2 |  3.55
+Other   |            | 0.0863     |            |       |  1.53
+
+Nlocal:    6.5 ave 13 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    17.5 ave 22 max 13 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    80.25 ave 167 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 321
+Ave neighs/atom = 12.3462
+Ave special neighs/atom = 5.07692
+Neighbor list builds = 3
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+
+
+Total wall time: 0:00:05
diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/data.duplex4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/data.duplex4
new file mode 100644
index 0000000000..72872d431a
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/data.duplex4
@@ -0,0 +1,96 @@
+# LAMMPS data file
+16 atoms
+16 ellipsoids
+13 bonds
+
+4 atom types
+1 bond types
+
+# System size
+-20.000000 20.000000 xlo xhi
+-20.000000 20.000000 ylo yhi
+-20.000000 20.000000 zlo zhi
+
+Masses
+
+1 3.1575
+2 3.1575
+3 3.1575
+4 3.1575
+
+# Atom-ID, type, position, molecule-ID, ellipsoid flag, density
+Atoms
+
+1 1 -6.000000000000001e-01  0.000000000000000e+00  0.000000000000000e+00 1 1 1
+2 2 -4.860249842674776e-01 -3.518234140414736e-01  3.897628551303122e-01 1 1 1
+3 3 -1.874009511073395e-01 -5.699832309147915e-01  7.795257102606244e-01 1 1 1
+4 4  1.824198365552941e-01 -5.715968887521518e-01  1.169288565390937e+00 1 1 1
+5 1  4.829362784135484e-01 -3.560513319622209e-01  1.559051420521249e+00 1 1 1
+6 2  5.999771538385027e-01 -5.235921299024461e-03  1.948814275651561e+00 1 1 1
+7 3  4.890766774371325e-01  3.475687034056071e-01  2.338577130781873e+00 1 1 1
+8 4  1.923677943514057e-01  5.683261666476170e-01  2.728339985912185e+00 1 1 1
+9 1 -1.923677943514057e-01 -5.683261666476170e-01  2.728339985912185e+00 2 1 1
+10 2 -4.890766774371324e-01 -3.475687034056071e-01  2.338577130781873e+00 2 1 1
+11 3 -5.999771538385025e-01  5.235921299024461e-03  1.948814275651561e+00 2 1 1
+12 4 -4.829362784135481e-01  3.560513319622207e-01  1.559051420521249e+00 2 1 1
+13 1 -1.824198365552940e-01  5.715968887521514e-01  1.169288565390936e+00 2 1 1
+14 2  1.874009511073395e-01  5.699832309147912e-01  7.795257102606241e-01 2 1 1
+15 3  4.860249842674773e-01  3.518234140414733e-01  3.897628551303119e-01 2 1 1
+16 4  5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1
+
+# Atom-ID, translational velocity, angular momentum
+Velocities
+
+1  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+2  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+3  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+4  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+5  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+6  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+7  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+8  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+9  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+10  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+11  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+12  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+13  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+14  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+15  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+16  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+
+# Atom-ID, shape, quaternion
+Ellipsoids
+
+1  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  1.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00  0.000000000000000e+00
+2  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  9.513258223252946e-01  0.000000000000000e+00  0.000000000000000e+00  3.081869234362515e-01
+3  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  8.100416404457962e-01  0.000000000000000e+00  0.000000000000000e+00  5.863723567357894e-01
+4  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  5.899012371043606e-01  0.000000000000000e+00  0.000000000000000e+00  8.074754054847398e-01
+5  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  3.123349185122326e-01  0.000000000000000e+00  0.000000000000000e+00  9.499720515246527e-01
+6  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  4.363309284746654e-03  0.000000000000000e+00  0.000000000000000e+00  9.999904807207346e-01
+7  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -3.040330609254902e-01  0.000000000000000e+00  0.000000000000000e+00  9.526614812535865e-01
+8  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  5.828323126827837e-01  0.000000000000000e+00  0.000000000000000e+00 -8.125924533816677e-01
+9  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  8.125924533816681e-01  5.828323126827832e-01 -0.000000000000000e+00
+10  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.526614812535864e-01  3.040330609254902e-01  0.000000000000000e+00
+11  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.999904807207346e-01 -4.363309284746654e-03  0.000000000000000e+00
+12  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  9.499720515246526e-01 -3.123349185122325e-01  0.000000000000000e+00
+13  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  8.074754054847402e-01 -5.899012371043603e-01  0.000000000000000e+00
+14  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00  0.000000000000000e+00  5.863723567357898e-01 -8.100416404457959e-01  0.000000000000000e+00
+15  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00 -3.081869234362514e-01  9.513258223252948e-01  0.000000000000000e+00
+16  1.173984503142341e+00  1.173984503142341e+00  1.173984503142341e+00 -0.000000000000000e+00  2.775557561562893e-17  1.000000000000000e+00 -0.000000000000000e+00
+
+# Bond topology
+Bonds
+
+1  1  1  2
+2  1  2  3
+3  1  3  4
+4  1  4  5
+5  1  5  6
+6  1  6  7
+7  1  7  8
+8  1  9  10
+9  1  10  11
+10  1  11  12
+11  1  13  14
+12  1  14  15
+13  1  15  16
diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4
new file mode 100644
index 0000000000..ed2fafbe8b
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4
@@ -0,0 +1,80 @@
+variable number	equal 4
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex4
+
+set atom * mass 3.1575
+
+group all type 1 4
+
+# oxRNA2 bond interactions - FENE backbone
+bond_style oxrna2/fene
+bond_coeff * 2.0 0.25 0.761070781051
+
+# oxRNA2 pair interactions
+pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh
+
+pair_coeff * * oxrna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxrna2/stk     seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65
+pair_coeff * * oxrna2/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
+pair_coeff 1 4 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff 2 3 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff 3 4 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff * * oxrna2/xstk    59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 
+pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65
+pair_coeff * * oxrna2/dh      ${T} 0.5 1.02455
+
+# NVE ensemble
+#fix 1 all   nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all   nve/dot
+fix 1 all nve/asphere
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f"
+
+run 1000000
+
+#write_restart config.${number}.*
diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1
new file mode 100644
index 0000000000..d4c9fa3fcc
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1
@@ -0,0 +1,1174 @@
+LAMMPS (30 Oct 2019)
+variable number	equal 4
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex4
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  16 atoms
+  reading velocities ...
+  16 velocities
+  16 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  13 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 5.9e-05 secs
+  read_data CPU = 0.038375 secs
+
+set atom * mass 3.1575
+  16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxRNA2 bond interactions - FENE backbone
+bond_style oxrna2/fene
+bond_coeff * 2.0 0.25 0.761070781051
+
+# oxRNA2 pair interactions
+pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh
+
+pair_coeff * * oxrna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxrna2/stk     seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65
+pair_coeff * * oxrna2/stk     seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65
+pair_coeff * * oxrna2/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
+pair_coeff 1 4 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff 2 3 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff 3 4 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff * * oxrna2/xstk    59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68
+pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65
+pair_coeff * * oxrna2/dh      ${T} 0.5 1.02455
+pair_coeff * * oxrna2/dh      0.1 0.5 1.02455
+
+# NVE ensemble
+#fix 1 all   nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all   nve/dot
+fix 1 all nve/asphere
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3015
+  ghost atom cutoff = 3.3015
+  binsize = 1.65075, bins = 25 25 25
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxrna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxrna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxrna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxrna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxrna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxrna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+0  ekin = 0 |  erot = 0 | epot = -13.282537590974 | etot = -13.282537590974
+Per MPI rank memory allocation (min/avg/max) = 2.951 | 2.951 | 2.951 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0  -0.84341458  0.013255977   -0.8301586 -2.0169485e-05 
+1000  ekin = 0.00448503054656468 |  erot = 0.00825381229611384 | epot = -13.2952764343122 | etot = -13.2825375914695
+2000  ekin = 0.0179027901180511 |  erot = 0.0327684151335467 | epot = -13.3332087967732 | etot = -13.2825375915216
+3000  ekin = 0.0401478317723584 |  erot = 0.0728240143066062 | epot = -13.3955094376815 | etot = -13.2825375916026
+4000  ekin = 0.0710654348932282 |  erot = 0.127292706283096 | epot = -13.4808957328808 | etot = -13.2825375917044
+5000  ekin = 0.110480309743662 |  erot = 0.194739074279834 | epot = -13.5877569758405 | etot = -13.282537591817
+6000  ekin = 0.158231230694432 |  erot = 0.273546913858903 | epot = -13.7143157364827 | etot = -13.2825375919294
+7000  ekin = 0.214206450831754 |  erot = 0.362058396901232 | epot = -13.8588024397642 | etot = -13.2825375920312
+8000  ekin = 0.278374111850069 |  erot = 0.458709556672181 | epot = -14.0196212606361 | etot = -13.2825375921138
+9000  ekin = 0.35080209403022 |  erot = 0.562145629088178 | epot = -14.1954853152903 | etot = -13.2825375921719
+10000  ekin = 0.431663021447766 |  erot = 0.671302139462136 | epot = -14.385502753114 | etot = -13.2825375922041
+11000  ekin = 0.521222365620265 |  erot = 0.78544264622411 | epot = -14.5892026040572 | etot = -13.2825375922128
+12000  ekin = 0.61981039873542 |  erot = 0.904150888366026 | epot = -14.8064988793055 | etot = -13.2825375922041
+13000  ekin = 0.72778153179885 |  erot = 1.02728222251243 | epot = -15.0376013464974 | etot = -13.2825375921861
+14000  ekin = 0.845466747659446 |  erot = 1.154885201864 | epot = -15.2828895416915 | etot = -13.2825375921681
+15000  ekin = 0.973515286429446 |  erot = 1.28640002432487 | epot = -15.5424529041413 | etot = -13.2825375933869
+16000  ekin = 1.12323013751098 |  erot = 1.40387495398598 | epot = -15.8096426839256 | etot = -13.2825375924286
+17000  ekin = 1.2976927283263 |  erot = 1.51347784068661 | epot = -16.0937081607397 | etot = -13.2825375917268
+18000  ekin = 1.48565191084531 |  erot = 1.63592970999661 | epot = -16.4041192134347 | etot = -13.2825375925928
+19000  ekin = 1.66750911163348 |  erot = 1.77940241938721 | epot = -16.7294491246368 | etot = -13.2825375936161
+20000  ekin = 1.84148924290423 |  erot = 1.93695511183687 | epot = -17.0609819484057 | etot = -13.2825375936646
+21000  ekin = 2.02307741366163 |  erot = 2.09844265792961 | epot = -17.4040576653939 | etot = -13.2825375938027
+22000  ekin = 2.21183606977224 |  erot = 2.26260708947302 | epot = -17.7569807531587 | etot = -13.2825375939134
+23000  ekin = 2.40735468792977 |  erot = 2.42817202047308 | epot = -18.1180643024997 | etot = -13.2825375940968
+24000  ekin = 2.60896890448861 |  erot = 2.59357882573853 | epot = -18.485085324508 | etot = -13.2825375942809
+25000  ekin = 2.81580135477345 |  erot = 2.75706655667055 | epot = -18.855405505957 | etot = -13.282537594513
+26000  ekin = 3.02680083558485 |  erot = 2.91667946897257 | epot = -19.2260178993271 | etot = -13.2825375947697
+27000  ekin = 3.24067707260308 |  erot = 3.07027299756498 | epot = -19.5934876652175 | etot = -13.2825375950495
+28000  ekin = 3.45601412953572 |  erot = 3.21560615188039 | epot = -19.9541578767293 | etot = -13.2825375953132
+29000  ekin = 3.6713683081319 |  erot = 3.35037905822946 | epot = -20.304284961999 | etot = -13.2825375956376
+30000  ekin = 3.88476027224393 |  erot = 3.47208481891837 | epot = -20.639382687185 | etot = -13.2825375960227
+31000  ekin = 4.09387957878895 |  erot = 3.57821385032035 | epot = -20.9546310254509 | etot = -13.2825375963416
+32000  ekin = 4.29662185345806 |  erot = 3.66648606531138 | epot = -21.2456455154186 | etot = -13.2825375966492
+33000  ekin = 4.49089153394062 |  erot = 3.73482555362569 | epot = -21.5082546845018 | etot = -13.2825375969355
+34000  ekin = 4.67464118182276 |  erot = 3.78142516888995 | epot = -21.738603947901 | etot = -13.2825375971883
+35000  ekin = 4.84586411782047 |  erot = 3.80480460777895 | epot = -21.9332063229962 | etot = -13.2825375973967
+36000  ekin = 5.00270940487365 |  erot = 3.8039453503275 | epot = -22.0891923527593 | etot = -13.2825375975582
+37000  ekin = 5.14355281474259 |  erot = 3.7783370953036 | epot = -22.204427507712 | etot = -13.2825375976658
+38000  ekin = 5.26699752588855 |  erot = 3.72801268545693 | epot = -22.2775478090594 | etot = -13.2825375977139
+39000  ekin = 5.37191151713863 |  erot = 3.65359747923659 | epot = -22.3080465940736 | etot = -13.2825375976984
+40000  ekin = 5.45746010972423 |  erot = 3.55633701588595 | epot = -22.2963347232305 | etot = -13.2825375976203
+41000  ekin = 5.52312188621308 |  erot = 3.43809872369854 | epot = -22.2437582073842 | etot = -13.2825375974726
+42000  ekin = 5.56872044211992 |  erot = 3.30135279333163 | epot = -22.1526108327155 | etot = -13.2825375972639
+43000  ekin = 5.59443660082917 |  erot = 3.14910305123731 | epot = -22.0260772490691 | etot = -13.2825375970026
+44000  ekin = 5.60078634437692 |  erot = 2.98477133565124 | epot = -21.8680952767294 | etot = -13.2825375967012
+45000  ekin = 5.58859564323333 |  erot = 2.81204277265316 | epot = -21.6831760122617 | etot = -13.2825375963752
+46000  ekin = 5.55896198288794 |  erot = 2.63469562167501 | epot = -21.4761952006007 | etot = -13.2825375960378
+47000  ekin = 5.51320424221946 |  erot = 2.45646420183046 | epot = -21.2522060397483 | etot = -13.2825375956984
+48000  ekin = 5.45280176988517 |  erot = 2.28095947573118 | epot = -21.0162988409769 | etot = -13.2825375953605
+49000  ekin = 5.37933239946638 |  erot = 2.11161440403257 | epot = -20.7734843985446 | etot = -13.2825375950457
+50000  ekin = 5.29440598595185 |  erot = 1.95156309993188 | epot = -20.5285066806346 | etot = -13.2825375947508
+51000  ekin = 5.19960275040233 |  erot = 1.8036634398305 | epot = -20.2858037847152 | etot = -13.2825375944824
+52000  ekin = 5.09244091535756 |  erot = 1.66034071449473 | epot = -20.0353192196127 | etot = -13.2825375897604
+53000  ekin = 5.00219098599272 |  erot = 1.54003539006211 | epot = -19.8247639698981 | etot = -13.2825375938433
+54000  ekin = 4.90058329526777 |  erot = 1.45132465506075 | epot = -19.6344455614683 | etot = -13.2825376111398
+55000  ekin = 4.70838087935139 |  erot = 1.38368494594893 | epot = -19.3746034336678 | etot = -13.2825376083675
+56000  ekin = 4.44064498303545 |  erot = 1.42525549496303 | epot = -19.1484380668508 | etot = -13.2825375888523
+57000  ekin = 4.28012764787285 |  erot = 1.59067222265512 | epot = -19.1533374833604 | etot = -13.2825376128325
+58000  ekin = 4.17606446205098 |  erot = 1.6926959141941 | epot = -19.1512979674148 | etot = -13.2825375911697
+59000  ekin = 4.0674801293444 |  erot = 1.75788112721294 | epot = -19.1078988477137 | etot = -13.2825375911564
+60000  ekin = 3.9544882347638 |  erot = 1.84391663061768 | epot = -19.0809424565336 | etot = -13.2825375911521
+61000  ekin = 3.83840387031284 |  erot = 1.95003019237208 | epot = -19.0709716537088 | etot = -13.2825375910239
+62000  ekin = 3.72130809963045 |  erot = 2.07501703895377 | epot = -19.0788627296237 | etot = -13.2825375910394
+63000  ekin = 3.60440089032981 |  erot = 2.21773397929798 | epot = -19.1046724606768 | etot = -13.282537591049
+64000  ekin = 3.48898621429844 |  erot = 2.37695650761985 | epot = -19.1484803129713 | etot = -13.282537591053
+65000  ekin = 3.37647880025293 |  erot = 2.55140907448467 | epot = -19.2104254657961 | etot = -13.2825375910585
+66000  ekin = 3.26833067403372 |  erot = 2.73974236805088 | epot = -19.2906106331593 | etot = -13.2825375910747
+67000  ekin = 3.16594788215578 |  erot = 2.94047174698236 | epot = -19.3889572202528 | etot = -13.2825375911146
+68000  ekin = 3.07060531612276 |  erot = 3.15188029478627 | epot = -19.5050232021015 | etot = -13.2825375911924
+69000  ekin = 2.98334905059819 |  erot = 3.37190853325577 | epot = -19.6377951751758 | etot = -13.2825375913219
+70000  ekin = 2.90492955397884 |  erot = 3.59802295152975 | epot = -19.7854900970223 | etot = -13.2825375915137
+71000  ekin = 2.83572376329218 |  erot = 3.8271560839742 | epot = -19.9454174390314 | etot = -13.282537591765
+72000  ekin = 2.77568510798997 |  erot = 4.05569348668259 | epot = -20.1139161867768 | etot = -13.2825375921043
+73000  ekin = 2.72437405649527 |  erot = 4.27929863267978 | epot = -20.2862102816556 | etot = -13.2825375924805
+74000  ekin = 2.6809894320095 |  erot = 4.4934031024691 | epot = -20.4569301273605 | etot = -13.2825375928819
+75000  ekin = 2.6444530940616 |  erot = 4.69339307186043 | epot = -20.6203837591939 | etot = -13.2825375932719
+76000  ekin = 2.61355415206022 |  erot = 4.87501053156087 | epot = -20.7711022772329 | etot = -13.2825375936118
+77000  ekin = 2.58710084062323 |  erot = 5.03478939172066 | epot = -20.9044278262183 | etot = -13.2825375938744
+78000  ekin = 2.56403853914049 |  erot = 5.17029283961051 | epot = -21.0168689727798 | etot = -13.2825375940288
+79000  ekin = 2.54361120788211 |  erot = 5.28037161018751 | epot = -21.1065204121487 | etot = -13.2825375940791
+80000  ekin = 2.52540527324247 |  erot = 5.36512720853065 | epot = -21.173070075803 | etot = -13.2825375940298
+81000  ekin = 2.50929384303298 |  erot = 5.42576598242971 | epot = -21.2175974194025 | etot = -13.2825375939398
+82000  ekin = 2.49524917644589 |  erot = 5.46414530531067 | epot = -21.2419320755728 | etot = -13.2825375938163
+83000  ekin = 2.4833426959312 |  erot = 5.48242032921998 | epot = -21.248300618845 | etot = -13.2825375936939
+84000  ekin = 2.47365997802594 |  erot = 5.48271691205541 | epot = -21.2389144836696 | etot = -13.2825375935882
+85000  ekin = 2.46626808184772 |  erot = 5.46691083838924 | epot = -21.2157165137399 | etot = -13.2825375935029
+86000  ekin = 2.46123154184243 |  erot = 5.43653398177485 | epot = -21.1803031170841 | etot = -13.2825375934668
+87000  ekin = 2.45852093879055 |  erot = 5.39265692383446 | epot = -21.1337154560121 | etot = -13.2825375933871
+88000  ekin = 2.45840646060175 |  erot = 5.33627030736198 | epot = -21.0772143612561 | etot = -13.2825375932924
+89000  ekin = 2.46146480126887 |  erot = 5.26838646846783 | epot = -21.0123888631742 | etot = -13.2825375934375
+90000  ekin = 2.4677317783594 |  erot = 5.18930366181446 | epot = -20.9395730335193 | etot = -13.2825375933455
+91000  ekin = 2.47726011905719 |  erot = 5.09951749277777 | epot = -20.8593152050595 | etot = -13.2825375932246
+92000  ekin = 2.49074261962909 |  erot = 5.00022791911595 | epot = -20.7735081318254 | etot = -13.2825375930803
+93000  ekin = 2.50902833057362 |  erot = 4.89281259013106 | epot = -20.6843785136292 | etot = -13.2825375929245
+94000  ekin = 2.53301288183075 |  erot = 4.77876912035546 | epot = -20.5943195949544 | etot = -13.2825375927682
+95000  ekin = 2.56354598704907 |  erot = 4.6596420581626 | epot = -20.5057256378352 | etot = -13.2825375926235
+96000  ekin = 2.60133194738611 |  erot = 4.53693642149354 | epot = -20.4208059613806 | etot = -13.2825375925009
+97000  ekin = 2.64684712537105 |  erot = 4.41204173729005 | epot = -20.3414264550665 | etot = -13.2825375924053
+98000  ekin = 2.70029551800324 |  erot = 4.28619503995162 | epot = -20.2690281502928 | etot = -13.2825375923379
+99000  ekin = 2.76159183076381 |  erot = 4.16048163754163 | epot = -20.2046110606006 | etot = -13.2825375922951
+100000  ekin = 2.83036874776579 |  erot = 4.03587523010376 | epot = -20.1487815701408 | etot = -13.2825375922712
+101000  ekin = 2.90599845693996 |  erot = 3.91330077540588 | epot = -20.1018368246064 | etot = -13.2825375922606
+102000  ekin = 2.98761606367604 |  erot = 3.79369343963812 | epot = -20.0638470955752 | etot = -13.2825375922611
+103000  ekin = 3.07413620026802 |  erot = 3.67802597580043 | epot = -20.0346997683418 | etot = -13.2825375922734
+104000  ekin = 3.16426099663645 |  erot = 3.56728973636564 | epot = -20.0140883253047 | etot = -13.2825375923026
+105000  ekin = 3.25648344622793 |  erot = 3.46242766269272 | epot = -20.0014487012763 | etot = -13.2825375923557
+106000  ekin = 3.34909407537355 |  erot = 3.36423261094161 | epot = -19.9958642787542 | etot = -13.282537592439
+107000  ekin = 3.4401993069765 |  erot = 3.27323316283015 | epot = -19.9959700623645 | etot = -13.2825375925578
+108000  ekin = 3.52775814523602 |  erot = 3.18959025645786 | epot = -19.999885994407 | etot = -13.2825375927131
+109000  ekin = 3.60964009104214 |  erot = 3.11302339299888 | epot = -20.0052010769433 | etot = -13.2825375929023
+110000  ekin = 3.68370388524509 |  erot = 3.04277828887564 | epot = -20.0090197672386 | etot = -13.2825375931179
+111000  ekin = 3.74789440567183 |  erot = 2.97764201100029 | epot = -20.0080740100205 | etot = -13.2825375933484
+112000  ekin = 3.80035415830428 |  erot = 2.91600823448521 | epot = -19.9988999863676 | etot = -13.2825375935781
+113000  ekin = 3.839544891464 |  erot = 2.8559933088984 | epot = -19.9780757941506 | etot = -13.2825375937882
+114000  ekin = 3.86437452036816 |  erot = 2.79560177874327 | epot = -19.9425138930678 | etot = -13.2825375939563
+115000  ekin = 3.87432139555448 |  erot = 2.7329343736024 | epot = -19.8897933632161 | etot = -13.2825375940592
+116000  ekin = 3.86954570193439 |  erot = 2.66642221950682 | epot = -19.8185055155168 | etot = -13.2825375940755
+117000  ekin = 3.85097050791378 |  erot = 2.59505981730843 | epot = -19.7285679191997 | etot = -13.2825375939775
+118000  ekin = 3.82031843896371 |  erot = 2.51866416069826 | epot = -19.6215201934448 | etot = -13.2825375937828
+119000  ekin = 3.78008379969918 |  erot = 2.43788144963878 | epot = -19.5005028428254 | etot = -13.2825375934874
+120000  ekin = 3.73339325084433 |  erot = 2.35417060362233 | epot = -19.3701014475786 | etot = -13.282537593112
+121000  ekin = 3.68379362023519 |  erot = 2.26974086129527 | epot = -19.23607207422 | etot = -13.2825375926895
+122000  ekin = 3.63497633455468 |  erot = 2.18733107351197 | epot = -19.1048450003258 | etot = -13.2825375922591
+123000  ekin = 3.59047168903067 |  erot = 2.10992442969337 | epot = -18.9829337105841 | etot = -13.2825375918601
+124000  ekin = 3.55336069064742 |  erot = 2.040449477976 | epot = -18.8763477601487 | etot = -13.2825375915253
+125000  ekin = 3.526052756485 |  erot = 1.98151529341996 | epot = -18.7901056411805 | etot = -13.2825375912756
+126000  ekin = 3.51088386083626 |  erot = 1.93492307727824 | epot = -18.728344529054 | etot = -13.2825375909395
+127000  ekin = 3.51016542665131 |  erot = 1.90135594382336 | epot = -18.6940589614221 | etot = -13.2825375909474
+128000  ekin = 3.52366007691459 |  erot = 1.88146923500262 | epot = -18.6876669021183 | etot = -13.2825375902011
+129000  ekin = 3.52804447871109 |  erot = 1.87939379818812 | epot = -18.6899759099344 | etot = -13.2825376330352
+130000  ekin = 3.39121727536937 |  erot = 1.95375354402963 | epot = -18.6275084102343 | etot = -13.2825375908353
+131000  ekin = 3.51597185423296 |  erot = 2.06600773707502 | epot = -18.8645172230933 | etot = -13.2825376317853
+132000  ekin = 3.65680948155273 |  erot = 2.09675964820427 | epot = -19.0361067214651 | etot = -13.2825375917081
+133000  ekin = 3.78260898444153 |  erot = 2.11778864665409 | epot = -19.1829352240667 | etot = -13.2825375929711
+134000  ekin = 3.90291219401782 |  erot = 2.13993246768634 | epot = -19.3253822549312 | etot = -13.282537593227
+135000  ekin = 4.0130725329214 |  erot = 2.16317596346888 | epot = -19.4587860898102 | etot = -13.2825375934199
+136000  ekin = 4.10942813981085 |  erot = 2.18779054238602 | epot = -19.579756275755 | etot = -13.2825375935581
+137000  ekin = 4.18918244084739 |  erot = 2.21413018926373 | epot = -19.6858502237401 | etot = -13.282537593629
+138000  ekin = 4.25055180725538 |  erot = 2.24252417705096 | epot = -19.7756135779486 | etot = -13.2825375936422
+139000  ekin = 4.29264193993076 |  erot = 2.27334414892611 | epot = -19.8485236824514 | etot = -13.2825375935945
+140000  ekin = 4.31542981069473 |  erot = 2.30704736065647 | epot = -19.9050147648392 | etot = -13.282537593488
+141000  ekin = 4.31969657449582 |  erot = 2.34420108979785 | epot = -19.9464352576258 | etot = -13.2825375933322
+142000  ekin = 4.30689625825181 |  erot = 2.38546661972145 | epot = -19.9749004711164 | etot = -13.2825375931432
+143000  ekin = 4.27897643633865 |  erot = 2.43154322469962 | epot = -19.9930572539778 | etot = -13.2825375929395
+144000  ekin = 4.23817759048809 |  erot = 2.4830525431645 | epot = -20.0037677263996 | etot = -13.282537592747
+145000  ekin = 4.18683687366757 |  erot = 2.54040585524226 | epot = -20.0097803214924 | etot = -13.2825375925826
+146000  ekin = 4.1272243777605 |  erot = 2.60369949546902 | epot = -20.0134614656897 | etot = -13.2825375924601
+147000  ekin = 4.06142641942193 |  erot = 2.67262771534946 | epot = -20.0165917271588 | etot = -13.2825375923874
+148000  ekin = 3.9912803569092 |  erot = 2.74643868481959 | epot = -20.0202566340943 | etot = -13.2825375923655
+149000  ekin = 3.91835859675027 |  erot = 2.82393987441759 | epot = -20.0248360635575 | etot = -13.2825375923896
+150000  ekin = 3.84399502540854 |  erot = 2.90355368904202 | epot = -20.0300863068999 | etot = -13.2825375924493
+151000  ekin = 3.76934462696646 |  erot = 2.98342057410476 | epot = -20.0353027936018 | etot = -13.2825375925305
+152000  ekin = 3.69546503896298 |  erot = 3.06154297168136 | epot = -20.0395456032602 | etot = -13.2825375926159
+153000  ekin = 3.62340677772839 |  erot = 3.13595781467703 | epot = -20.0419021850935 | etot = -13.2825375926881
+154000  ekin = 3.55429442921676 |  erot = 3.20491770297265 | epot = -20.0417497249216 | etot = -13.2825375927321
+155000  ekin = 3.48935808553585 |  erot = 3.26703376494699 | epot = -20.0389294432276 | etot = -13.2825375927448
+156000  ekin = 3.42995719397496 |  erot = 3.32146386703849 | epot = -20.0339586537003 | etot = -13.2825375926868
+157000  ekin = 3.37758377439356 |  erot = 3.36807693572793 | epot = -20.0281983027502 | etot = -13.2825375926288
+158000  ekin = 3.32977839475207 |  erot = 3.40502394976504 | epot = -20.0173399361875 | etot = -13.2825375916704
+159000  ekin = 3.28790229188226 |  erot = 3.43232801110884 | epot = -20.0027678906268 | etot = -13.2825375876357
+160000  ekin = 3.2827995172835 |  erot = 3.46457454882488 | epot = -20.0299116571487 | etot = -13.2825375910404
+161000  ekin = 3.29006841785848 |  erot = 3.48756894666501 | epot = -20.0601749524886 | etot = -13.2825375879651
+162000  ekin = 3.30320279765029 |  erot = 3.50064541816097 | epot = -20.0863858038423 | etot = -13.282537588031
+163000  ekin = 3.32680445360257 |  erot = 3.50703979240478 | epot = -20.1163818341648 | etot = -13.2825375881575
+164000  ekin = 3.35978204864574 |  erot = 3.50639799900046 | epot = -20.1487176359768 | etot = -13.2825375883306
+165000  ekin = 3.40052448161995 |  erot = 3.49807859199014 | epot = -20.1811406621343 | etot = -13.2825375885243
+166000  ekin = 3.44710440323596 |  erot = 3.48135096319306 | epot = -20.2109929551315 | etot = -13.2825375887025
+167000  ekin = 3.4975648313672 |  erot = 3.45565303648312 | epot = -20.2357554566791 | etot = -13.2825375888288
+168000  ekin = 3.55023572858497 |  erot = 3.42084325030349 | epot = -20.2536165677605 | etot = -13.282537588872
+169000  ekin = 3.60406985696843 |  erot = 3.37750569995077 | epot = -20.2641131456975 | etot = -13.2825375887783
+170000  ekin = 3.41798406778448 |  erot = 3.07782048145476 | epot = -19.7783420668553 | etot = -13.282537517616
+171000  ekin = 3.24552871157827 |  erot = 2.73637390316214 | epot = -19.2644400103087 | etot = -13.2825373955683
+172000  ekin = 3.78367855051371 |  erot = 3.0727453748938 | epot = -20.1389614956922 | etot = -13.2825375702847
+173000  ekin = 4.03457273059443 |  erot = 3.1833646910841 | epot = -20.5004749222031 | etot = -13.2825375005245
+174000  ekin = 4.14002439986023 |  erot = 3.16763893899922 | epot = -20.5902008391762 | etot = -13.2825375003167
+175000  ekin = 4.24061478727573 |  erot = 3.15086312051219 | epot = -20.6740154078953 | etot = -13.2825375001074
+176000  ekin = 4.33750550891641 |  erot = 3.1355261006119 | epot = -20.7555691095056 | etot = -13.2825374999773
+177000  ekin = 4.43118634626255 |  erot = 3.12342668205083 | epot = -20.8371505282964 | etot = -13.282537499983
+178000  ekin = 4.52112038535911 |  erot = 3.11516996838714 | epot = -20.9188278538863 | etot = -13.28253750014
+179000  ekin = 4.60569122910559 |  erot = 3.10997891303161 | epot = -20.9982076425525 | etot = -13.2825375004153
+180000  ekin = 4.68248742105205 |  erot = 3.10587534040976 | epot = -21.0709002621995 | etot = -13.2825375007377
+181000  ekin = 4.74885008880769 |  erot = 3.10016969122633 | epot = -21.1315572810546 | etot = -13.2825375010206
+182000  ekin = 4.80252004240904 |  erot = 3.09010778323153 | epot = -21.1751653268271 | etot = -13.2825375011865
+183000  ekin = 4.84185836209392 |  erot = 3.07355401450656 | epot = -21.1979498780501 | etot = -13.2825375014496
+184000  ekin = 4.86305938218274 |  erot = 3.04972947015758 | epot = -21.1953263537857 | etot = -13.2825375014454
+185000  ekin = 4.86484048379853 |  erot = 3.01830532387125 | epot = -21.165683308955 | etot = -13.2825375012852
+186000  ekin = 4.84781115921877 |  erot = 2.97987576045986 | epot = -21.1102244206817 | etot = -13.2825375010031
+187000  ekin = 4.8135776433552 |  erot = 2.93597501879465 | epot = -21.032090162799 | etot = -13.2825375006491
+188000  ekin = 4.76439584097176 |  erot = 2.8887503176203 | epot = -20.9356836588659 | etot = -13.2825375002739
+189000  ekin = 4.7028202134345 |  erot = 2.84056846871295 | epot = -20.8259261820664 | etot = -13.282537499919
+190000  ekin = 4.63141632940872 |  erot = 2.79367442377689 | epot = -20.7076282527969 | etot = -13.2825374996113
+191000  ekin = 4.55257205219687 |  erot = 2.74995133907398 | epot = -20.5850608906317 | etot = -13.2825374993609
+192000  ekin = 4.46841445137449 |  erot = 2.7108083514329 | epot = -20.4617603019722 | etot = -13.2825374991648
+193000  ekin = 4.38080987485702 |  erot = 2.67717312167301 | epot = -20.3405204955445 | etot = -13.2825374990145
+194000  ekin = 4.29140314493158 |  erot = 2.64952891334607 | epot = -20.2234695571822 | etot = -13.2825374989045
+195000  ekin = 4.20164846020147 |  erot = 2.62793199519283 | epot = -20.1121179542319 | etot = -13.2825374988376
+196000  ekin = 4.112799736886 |  erot = 2.6119729730638 | epot = -20.0073102087726 | etot = -13.2825374988228
+197000  ekin = 4.0258589719236 |  erot = 2.60069607327732 | epot = -19.9090925440707 | etot = -13.2825374988698
+198000  ekin = 3.94151021740635 |  erot = 2.59254113732139 | epot = -19.8165888537063 | etot = -13.2825374989786
+199000  ekin = 3.86008920571504 |  erot = 2.58539978552083 | epot = -19.728026490366 | etot = -13.2825374991301
+200000  ekin = 3.78163650515412 |  erot = 2.57685633277384 | epot = -19.6410303372136 | etot = -13.2825374992857
+201000  ekin = 3.70604145366868 |  erot = 2.56461316993842 | epot = -19.5531921230031 | etot = -13.282537499396
+202000  ekin = 3.63323784111708 |  erot = 2.54700321074533 | epot = -19.4627785512819 | etot = -13.2825374994195
+203000  ekin = 3.56337600429933 |  erot = 2.52342549129417 | epot = -19.3693389949301 | etot = -13.2825374993366
+204000  ekin = 3.49690618989364 |  erot = 2.49455276327499 | epot = -19.2739964523245 | etot = -13.2825374991559
+205000  ekin = 3.43455338767261 |  erot = 2.46224574346265 | epot = -19.1793366300441 | etot = -13.2825374989088
+206000  ekin = 3.37721205721374 |  erot = 2.42921548153353 | epot = -19.0889650373857 | etot = -13.2825374986384
+207000  ekin = 3.32580575275754 |  erot = 2.39854397251178 | epot = -19.0068872236571 | etot = -13.2825374983878
+208000  ekin = 3.28114891016496 |  erot = 2.37318814654829 | epot = -18.9368745549054 | etot = -13.2825374981921
+209000  ekin = 3.24383236356932 |  erot = 2.35556506548921 | epot = -18.8819349271337 | etot = -13.2825374980752
+210000  ekin = 3.21413821976281 |  erot = 2.34727297364745 | epot = -18.8439486914582 | etot = -13.282537498048
+211000  ekin = 3.19199204395966 |  erot = 2.34895966766644 | epot = -18.823489209736 | etot = -13.2825374981099
+212000  ekin = 3.17695628121177 |  erot = 2.360321472034 | epot = -18.819815251497 | etot = -13.2825374982512
+213000  ekin = 3.16826455951518 |  erot = 2.38020171954861 | epot = -18.8310037775187 | etot = -13.2825374984549
+214000  ekin = 3.16489343854634 |  erot = 2.4067605217501 | epot = -18.8541914589957 | etot = -13.2825374986993
+215000  ekin = 3.16566474352153 |  erot = 2.4376973804056 | epot = -18.8858996228856 | etot = -13.2825374989585
+216000  ekin = 3.16936807503256 |  erot = 2.47051711068081 | epot = -18.9224226849174 | etot = -13.282537499204
+217000  ekin = 3.16266988026838 |  erot = 2.47868467134127 | epot = -18.9238920507831 | etot = -13.2825374991734
+218000  ekin = 3.17835235865319 |  erot = 2.45704329444878 | epot = -18.9179331413792 | etot = -13.2825374882772
+219000  ekin = 3.26524817202019 |  erot = 2.48120766962855 | epot = -19.0289933444494 | etot = -13.2825375028007
+220000  ekin = 3.31083663795614 |  erot = 2.50602061547625 | epot = -19.0993947418608 | etot = -13.2825374884285
+221000  ekin = 3.33748530919716 |  erot = 2.52276996124467 | epot = -19.1427927588607 | etot = -13.2825374884189
+222000  ekin = 3.36243211589499 |  erot = 2.53668587910066 | epot = -19.181655483376 | etot = -13.2825374883803
+223000  ekin = 3.38541896904217 |  erot = 2.54888617169842 | epot = -19.2168426290796 | etot = -13.282537488339
+224000  ekin = 3.40625812507986 |  erot = 2.56049920868626 | epot = -19.2492948220809 | etot = -13.2825374883148
+225000  ekin = 3.42484722909618 |  erot = 2.57234499865719 | epot = -19.2797297160695 | etot = -13.2825374883162
+226000  ekin = 3.44121067431411 |  erot = 2.58472036633686 | epot = -19.3084685289968 | etot = -13.2825374883458
+227000  ekin = 3.45552721377379 |  erot = 2.59730386680743 | epot = -19.3353685689834 | etot = -13.2825374884022
+228000  ekin = 3.46810974282139 |  erot = 2.6091693120744 | epot = -19.3598165433777 | etot = -13.2825374884819
+229000  ekin = 3.4793267631311 |  erot = 2.61888809507087 | epot = -19.3807523467836 | etot = -13.2825374885816
+230000  ekin = 3.48948003513645 |  erot = 2.62469570471749 | epot = -19.3967132285507 | etot = -13.2825374886968
+231000  ekin = 3.49867242979377 |  erot = 2.62469374220078 | epot = -19.4059036608153 | etot = -13.2825374888207
+232000  ekin = 3.50671171842654 |  erot = 2.6170613032781 | epot = -19.4063105106474 | etot = -13.2825374889427
+233000  ekin = 3.51309701132125 |  erot = 2.60026316425572 | epot = -19.395897664621 | etot = -13.2825374890441
+234000  ekin = 3.51712117494327 |  erot = 2.5732608561 | epot = -19.3729195201406 | etot = -13.2825374890973
+235000  ekin = 3.51809173982137 |  erot = 2.53573892922866 | epot = -19.3363681581185 | etot = -13.2825374890685
+236000  ekin = 3.51562949139304 |  erot = 2.48833922691111 | epot = -19.2865062072295 | etot = -13.2825374889254
+237000  ekin = 3.50996386129235 |  erot = 2.43285732073676 | epot = -19.2253586706787 | etot = -13.2825374886496
+238000  ekin = 3.50212794781253 |  erot = 2.37232394343562 | epot = -19.1569893794952 | etot = -13.2825374882471
+239000  ekin = 3.49397580570111 |  erot = 2.31089750062538 | epot = -19.0874107940787 | etot = -13.2825374877522
+240000  ekin = 3.48799489984455 |  erot = 2.2535377170645 | epot = -19.0240701041318 | etot = -13.2825374872227
+241000  ekin = 3.4869474415209 |  erot = 2.2054938684223 | epot = -18.9749787966723 | etot = -13.2825374867291
+242000  ekin = 3.49341769740518 |  erot = 2.1716922310321 | epot = -18.9476474147781 | etot = -13.2825374863409
+243000  ekin = 3.50935803683834 |  erot = 2.15612557817114 | epot = -18.9480211011257 | etot = -13.2825374861162
+244000  ekin = 3.53571412218956 |  erot = 2.16133426987289 | epot = -18.979585878157 | etot = -13.2825374860946
+245000  ekin = 3.57218201231806 |  erot = 2.18803987534361 | epot = -19.0427593739549 | etot = -13.2825374862933
+246000  ekin = 3.61712090977309 |  erot = 2.23496626996945 | epot = -19.134624666449 | etot = -13.2825374867064
+247000  ekin = 3.66762313707197 |  erot = 2.29886938892499 | epot = -19.2490300133012 | etot = -13.2825374873042
+248000  ekin = 3.7197330409766 |  erot = 2.3747925366233 | epot = -19.377063065633 | etot = -13.2825374880331
+249000  ekin = 3.7687988475912 |  erot = 2.45655776432188 | epot = -19.5078941007305 | etot = -13.2825374888175
+250000  ekin = 3.80993596354031 |  erot = 2.53748030029899 | epot = -19.6299537534039 | etot = -13.2825374895646
+251000  ekin = 3.83856187827056 |  erot = 2.61124537605178 | epot = -19.7323447445001 | etot = -13.2825374901778
+252000  ekin = 3.85094160348732 |  erot = 2.67282602420842 | epot = -19.8063051182675 | etot = -13.2825374905717
+253000  ekin = 3.84466267221376 |  erot = 2.71927370140095 | epot = -19.8464738643054 | etot = -13.2825374906907
+254000  ekin = 3.81895334833665 |  erot = 2.75020964906229 | epot = -19.8517004879202 | etot = -13.2825374905212
+255000  ekin = 3.77477712370614 |  erot = 2.76789565653814 | epot = -19.8252102703408 | etot = -13.2825374900966
+256000  ekin = 3.71467746908406 |  erot = 2.77685421459328 | epot = -19.7740691731677 | etot = -13.2825374894904
+257000  ekin = 3.64239785971379 |  erot = 2.78310854270386 | epot = -19.7080438912194 | etot = -13.2825374888018
+258000  ekin = 3.56234912666851 |  erot = 2.79319020432263 | epot = -19.6380768191282 | etot = -13.2825374881371
+259000  ekin = 3.47902170398396 |  erot = 2.81309489223268 | epot = -19.5746540838083 | etot = -13.2825374875917
+260000  ekin = 3.39644765746004 |  erot = 2.84735592157315 | epot = -19.5263410662695 | etot = -13.2825374872363
+261000  ekin = 3.31779785755485 |  erot = 2.89836390677654 | epot = -19.4986992514401 | etot = -13.2825374871087
+262000  ekin = 3.24516405277549 |  erot = 2.96601202360082 | epot = -19.493713563585 | etot = -13.2825374872087
+263000  ekin = 3.17954694530476 |  erot = 3.04771661067519 | epot = -19.509801043485 | etot = -13.2825374875051
+264000  ekin = 3.12100159498054 |  erot = 3.13875568824872 | epot = -19.5422947711677 | etot = -13.2825374879384
+265000  ekin = 3.068909969511 |  erot = 3.23291804297596 | epot = -19.5843655009193 | etot = -13.2825374884324
+266000  ekin = 3.02230555156861 |  erot = 3.32335252530508 | epot = -19.6281955657834 | etot = -13.2825374889098
+267000  ekin = 2.98016989218859 |  erot = 3.40345614747457 | epot = -19.6661635289715 | etot = -13.2825374893083
+268000  ekin = 2.94163501488609 |  erot = 3.46763177350625 | epot = -19.6918042779853 | etot = -13.282537489593
+269000  ekin = 2.90604069318514 |  erot = 3.51175626238839 | epot = -19.7003344453578 | etot = -13.2825374897842
+270000  ekin = 2.87284037255906 |  erot = 3.53329819601916 | epot = -19.6886760584274 | etot = -13.2825374898492
+271000  ekin = 2.84156688817829 |  erot = 3.53141495904851 | epot = -19.6555193370576 | etot = -13.2825374898308
+272000  ekin = 2.81169493920539 |  erot = 3.50673144119823 | epot = -19.6009638701441 | etot = -13.2825374897405
+273000  ekin = 2.78262532285011 |  erot = 3.46115906465197 | epot = -19.5263218770821 | etot = -13.28253748958
+274000  ekin = 2.7538098130557 |  erot = 3.39781487150794 | epot = -19.4341621738894 | etot = -13.2825374893258
+275000  ekin = 2.72497357924299 |  erot = 3.32097131772016 | epot = -19.3284823859418 | etot = -13.2825374889787
+276000  ekin = 2.69631002934824 |  erot = 3.23585259467473 | epot = -19.2147001125792 | etot = -13.2825374885562
+277000  ekin = 2.66855210196767 |  erot = 3.14826501869249 | epot = -19.0993546087625 | etot = -13.2825374881024
+278000  ekin = 2.64286719085242 |  erot = 3.06403640806158 | epot = -18.9894410865919 | etot = -13.2825374876779
+279000  ekin = 2.6206102822317 |  erot = 2.98836162249344 | epot = -18.8915093920683 | etot = -13.2825374873432
+280000  ekin = 2.60303022005365 |  erot = 2.92520891289703 | epot = -18.810776620091 | etot = -13.2825374871403
+281000  ekin = 2.59103448458094 |  erot = 2.87693253510625 | epot = -18.7505045067693 | etot = -13.2825374870821
+282000  ekin = 2.58508390620569 |  erot = 2.84417540765416 | epot = -18.7117968010114 | etot = -13.2825374871516
+283000  ekin = 2.58523135936705 |  erot = 2.82606103956356 | epot = -18.6938298862415 | etot = -13.2825374873109
+284000  ekin = 2.59126091870015 |  erot = 2.82059473157549 | epot = -18.6943931377914 | etot = -13.2825374875157
+285000  ekin = 2.6028463107778 |  erot = 2.82514472713204 | epot = -18.7105285256397 | etot = -13.2825374877299
+286000  ekin = 2.61964775973889 |  erot = 2.83687342635821 | epot = -18.7390586740322 | etot = -13.2825374879351
+287000  ekin = 2.64167894317198 |  erot = 2.8528506609398 | epot = -18.777067092287 | etot = -13.2825374881753
+288000  ekin = 2.6687167813722 |  erot = 2.87022930110005 | epot = -18.8214835708729 | etot = -13.2825374884007
+289000  ekin = 2.69931643718217 |  erot = 2.88698660758031 | epot = -18.8688405333603 | etot = -13.2825374885979
+290000  ekin = 2.73194963658564 |  erot = 2.90163654912848 | epot = -18.91612367448 | etot = -13.2825374887658
+291000  ekin = 2.76502957907501 |  erot = 2.91324911168725 | epot = -18.9608161796579 | etot = -13.2825374888956
+292000  ekin = 2.79700561900648 |  erot = 2.92149576190988 | epot = -19.0010388698883 | etot = -13.282537488972
+293000  ekin = 2.82654239554718 |  erot = 2.92669002283955 | epot = -19.0357699073658 | etot = -13.2825374889791
+294000  ekin = 2.85272969462388 |  erot = 2.92951972788893 | epot = -19.0647869114596 | etot = -13.2825374889468
+295000  ekin = 2.87508597590098 |  erot = 2.9311082644765 | epot = -19.0887317291891 | etot = -13.2825374888116
+296000  ekin = 2.89378047526675 |  erot = 2.93349300132876 | epot = -19.1098109651873 | etot = -13.2825374885917
+297000  ekin = 2.90976516784938 |  erot = 2.93912517174385 | epot = -19.1314278279134 | etot = -13.2825374883201
+298000  ekin = 2.92469477926692 |  erot = 2.95047845944716 | epot = -19.1577107267524 | etot = -13.2825374880383
+299000  ekin = 2.94065805823336 |  erot = 2.96967690612592 | epot = -19.1928724521541 | etot = -13.2825374877948
+300000  ekin = 2.95980003469262 |  erot = 2.99812642992008 | epot = -19.2404639522493 | etot = -13.2825374876367
+301000  ekin = 2.98391272977048 |  erot = 3.03621252497702 | epot = -19.302662742346 | etot = -13.2825374875985
+302000  ekin = 3.01408971368422 |  erot = 3.08312901018064 | epot = -19.3797562115572 | etot = -13.2825374876923
+303000  ekin = 3.05053302665408 |  erot = 3.13689255668996 | epot = -19.4699630712472 | etot = -13.2825374879032
+304000  ekin = 3.08584972584671 |  erot = 3.19556015974062 | epot = -19.5639473752475 | etot = -13.2825374896602
+305000  ekin = 3.11890909070302 |  erot = 3.26281224727061 | epot = -19.6642588266132 | etot = -13.2825374886396
+306000  ekin = 3.16699270587545 |  erot = 3.33070506272287 | epot = -19.7802352601681 | etot = -13.2825374915697
+307000  ekin = 3.22023032257278 |  erot = 3.3799777181515 | epot = -19.8827455298064 | etot = -13.2825374890821
+308000  ekin = 3.27268739663165 |  erot = 3.41969099128438 | epot = -19.9749158771467 | etot = -13.2825374892307
+309000  ekin = 3.32280425481028 |  erot = 3.44976402097079 | epot = -20.0551057651176 | etot = -13.2825374893365
+310000  ekin = 3.36903652740728 |  erot = 3.46970323071463 | epot = -20.1212772475588 | etot = -13.2825374894369
+311000  ekin = 3.40972253534196 |  erot = 3.47940229944893 | epot = -20.1716623243582 | etot = -13.2825374895673
+312000  ekin = 3.44308129108907 |  erot = 3.47898447382754 | epot = -20.204603254423 | etot = -13.2825374895064
+313000  ekin = 3.46879202758663 |  erot = 3.47087869840748 | epot = -20.2222082156487 | etot = -13.2825374896546
+314000  ekin = 3.48565385463278 |  erot = 3.45582059749242 | epot = -20.2240119419355 | etot = -13.2825374898103
+315000  ekin = 3.4921631329082 |  erot = 3.43373104094955 | epot = -20.2084316637809 | etot = -13.2825374899231
+316000  ekin = 3.48736213303232 |  erot = 3.40482567255629 | epot = -20.1747252955269 | etot = -13.2825374899383
+317000  ekin = 3.46994132507374 |  erot = 3.36841330847356 | epot = -20.1208921250387 | etot = -13.2825374914914
+318000  ekin = 3.43614022048189 |  erot = 3.32066657788102 | epot = -20.0393442896713 | etot = -13.2825374913084
+319000  ekin = 3.38694293952315 |  erot = 3.2636491069797 | epot = -19.9331295374394 | etot = -13.2825374909366
+320000  ekin = 3.32506744212965 |  erot = 3.20113650606275 | epot = -19.8087414386365 | etot = -13.2825374904441
+321000  ekin = 3.25415482891539 |  erot = 3.13766117542953 | epot = -19.6743534942655 | etot = -13.2825374899206
+322000  ekin = 3.17813669787398 |  erot = 3.07780020747378 | epot = -19.5384743947986 | etot = -13.2825374894508
+323000  ekin = 3.10066688252112 |  erot = 3.02549088180775 | epot = -19.4086952534164 | etot = -13.2825374890875
+324000  ekin = 3.02479637479555 |  erot = 2.9835512249436 | epot = -19.2908850885836 | etot = -13.2825374888444
+325000  ekin = 2.95294332411579 |  erot = 2.95347420684863 | epot = -19.1889550196703 | etot = -13.2825374887059
+326000  ekin = 2.88706743998012 |  erot = 2.93544936652532 | epot = -19.1050542951527 | etot = -13.2825374886473
+327000  ekin = 2.82887581625042 |  erot = 2.92851219862423 | epot = -19.0399255035249 | etot = -13.2825374886502
+328000  ekin = 2.7799083006856 |  erot = 2.93074772300673 | epot = -18.9931935123989 | etot = -13.2825374887065
+329000  ekin = 2.74145002280429 |  erot = 2.93954016638564 | epot = -18.9635276780016 | etot = -13.2825374888116
+330000  ekin = 2.71432845550724 |  erot = 2.95189909643594 | epot = -18.9487650408976 | etot = -13.2825374889545
+331000  ekin = 2.69870867088015 |  erot = 2.96486608415783 | epot = -18.9461122441539 | etot = -13.2825374891159
+332000  ekin = 2.69398517733071 |  erot = 2.9759351218084 | epot = -18.9524577884139 | etot = -13.2825374892748
+333000  ekin = 2.69881348537833 |  erot = 2.98337443171614 | epot = -18.9647254065077 | etot = -13.2825374894133
+334000  ekin = 2.71127609678656 |  erot = 2.98637176000363 | epot = -18.9801853463082 | etot = -13.282537489518
+335000  ekin = 2.72916096430101 |  erot = 2.98501165510017 | epot = -18.9967101089767 | etot = -13.2825374895756
+336000  ekin = 2.75032164400955 |  erot = 2.98016551096549 | epot = -19.0130246445444 | etot = -13.2825374895694
+337000  ekin = 2.77304615866171 |  erot = 2.97336445321275 | epot = -19.0289481013653 | etot = -13.2825374894909
+338000  ekin = 2.79631213711555 |  erot = 2.96664518651948 | epot = -19.0454948129873 | etot = -13.2825374893522
+339000  ekin = 2.8198251309544 |  erot = 2.96230352229863 | epot = -19.0646661424453 | etot = -13.2825374891923
+340000  ekin = 2.84381599358249 |  erot = 2.96250923740561 | epot = -19.0888627200583 | etot = -13.2825374890702
+341000  ekin = 2.86861716322249 |  erot = 2.96879944354184 | epot = -19.1199540958278 | etot = -13.2825374890635
+342000  ekin = 2.8942330530754 |  erot = 2.98159830919509 | epot = -19.1583688514537 | etot = -13.2825374891832
+343000  ekin = 2.92230469127443 |  erot = 3.00151195978065 | epot = -19.2063541396099 | etot = -13.2825374885548
+344000  ekin = 2.95328542678957 |  erot = 3.02739469587516 | epot = -19.2632176118817 | etot = -13.282537489217
+345000  ekin = 2.98288076792584 |  erot = 3.05397730230856 | epot = -19.3193955601209 | etot = -13.2825374898865
+346000  ekin = 3.0068362280629 |  erot = 3.07579634903275 | epot = -19.3651700675335 | etot = -13.2825374904379
+347000  ekin = 3.021682039197 |  erot = 3.0883226978178 | epot = -19.3925422277954 | etot = -13.2825374907806
+348000  ekin = 3.02528371459214 |  erot = 3.08873432783574 | epot = -19.3965555333152 | etot = -13.2825374908873
+349000  ekin = 3.01708434471769 |  erot = 3.07610751269362 | epot = -19.3757293482008 | etot = -13.2825374907895
+350000  ekin = 2.99803087494402 |  erot = 3.05108999688533 | epot = -19.3316583623752 | etot = -13.2825374905459
+351000  ekin = 2.97033325354314 |  erot = 3.01539362128504 | epot = -19.268264365027 | etot = -13.2825374901988
+352000  ekin = 2.93755453890544 |  erot = 2.97175102427381 | epot = -19.1918430529999 | etot = -13.2825374898207
+353000  ekin = 2.90330530001813 |  erot = 2.92291261114237 | epot = -19.1087554005693 | etot = -13.2825374894088
+354000  ekin = 2.87126755833568 |  erot = 2.87170321125813 | epot = -19.0255082585641 | etot = -13.2825374889703
+355000  ekin = 2.84520639660643 |  erot = 2.82119115452776 | epot = -18.948935039652 | etot = -13.2825374885178
+356000  ekin = 2.8287863971603 |  erot = 2.7746321329023 | epot = -18.8859560181437 | etot = -13.2825374880811
+357000  ekin = 2.82589501110754 |  erot = 2.73507904234615 | epot = -18.8435115424282 | etot = -13.2825374889745
+358000  ekin = 2.83567543256197 |  erot = 2.6999034357179 | epot = -18.8181163574566 | etot = -13.2825374891768
+359000  ekin = 2.85413863003174 |  erot = 2.66477535390921 | epot = -18.8014514734662 | etot = -13.2825374895252
+360000  ekin = 2.87797108635824 |  erot = 2.62716069413401 | epot = -18.7876692705271 | etot = -13.2825374900349
+361000  ekin = 2.90295419334403 |  erot = 2.58324525246715 | epot = -18.7687369364404 | etot = -13.2825374906292
+362000  ekin = 2.92446718933308 |  erot = 2.52862237257544 | epot = -18.7356270530351 | etot = -13.2825374911266
+363000  ekin = 2.93848759933348 |  erot = 2.45989164640849 | epot = -18.680916737042 | etot = -13.2825374913
+364000  ekin = 2.94271150164586 |  erot = 2.37661313123214 | epot = -18.6018621239955 | etot = -13.2825374911175
+365000  ekin = 2.93600170081438 |  erot = 2.28250131433965 | epot = -18.5010405056253 | etot = -13.2825374904713
+366000  ekin = 2.91934189957478 |  erot = 2.18525996401368 | epot = -18.3871393531652 | etot = -13.2825374895768
+367000  ekin = 2.89548895825519 |  erot = 2.0946888564492 | epot = -18.2727153033882 | etot = -13.2825374886839
+368000  ekin = 2.86763306547926 |  erot = 2.02026878405327 | epot = -18.1704393375192 | etot = -13.2825374879867
+369000  ekin = 2.83845106986046 |  erot = 1.96931673436804 | epot = -18.0903052917965 | etot = -13.282537487568
+370000  ekin = 2.80963551309284 |  erot = 1.94618455936313 | epot = -18.0383575598705 | etot = -13.2825374874145
+371000  ekin = 2.78188668089849 |  erot = 1.95235490032645 | epot = -18.0167790686888 | etot = -13.2825374874639
+372000  ekin = 2.75518266190993 |  erot = 1.98699478725745 | epot = -18.0247149368147 | etot = -13.2825374876473
+373000  ekin = 2.7291288052834 |  erot = 2.04757125854604 | epot = -18.0592375517431 | etot = -13.2825374879136
+374000  ekin = 2.7032481730965 |  erot = 2.13030562163268 | epot = -18.1160912829679 | etot = -13.2825374882387
+375000  ekin = 2.67714701016873 |  erot = 2.23039820126271 | epot = -18.1900827000525 | etot = -13.282537488621
+376000  ekin = 2.65054772278943 |  erot = 2.34206662745006 | epot = -18.2751518393106 | etot = -13.2825374890711
+377000  ekin = 2.62322866602789 |  erot = 2.45852983339147 | epot = -18.3642959890092 | etot = -13.2825374895898
+378000  ekin = 2.59495135704074 |  erot = 2.57214449993232 | epot = -18.4496333471184 | etot = -13.2825374901453
+379000  ekin = 2.56546707826881 |  erot = 2.67491697597423 | epot = -18.522921544903 | etot = -13.2825374906599
+380000  ekin = 2.53466143096452 |  erot = 2.75950320018323 | epot = -18.5767021221686 | etot = -13.2825374910209
+381000  ekin = 2.50280930121905 |  erot = 2.82054519918234 | epot = -18.605891991525 | etot = -13.2825374911236
+382000  ekin = 2.47081272773286 |  erot = 2.85587907290837 | epot = -18.6092292915673 | etot = -13.2825374909261
+383000  ekin = 2.44026108011578 |  erot = 2.86702983653801 | epot = -18.5898284071325 | etot = -13.2825374904788
+384000  ekin = 2.41324034479873 |  erot = 2.85867137365971 | epot = -18.5544492083626 | etot = -13.2825374899041
+385000  ekin = 2.3919736779495 |  erot = 2.83724859058569 | epot = -18.5117597578745 | etot = -13.2825374893393
+386000  ekin = 2.37848037079693 |  erot = 2.80936838549168 | epot = -18.4703862451677 | etot = -13.2825374888791
+387000  ekin = 2.37440773877138 |  erot = 2.78057799551461 | epot = -18.4375232228406 | etot = -13.2825374885547
+388000  ekin = 2.38106033998944 |  erot = 2.75482980994152 | epot = -18.4184276382777 | etot = -13.2825374883468
+389000  ekin = 2.3995269472836 |  erot = 2.73455852133737 | epot = -18.4166229568386 | etot = -13.2825374882176
+390000  ekin = 2.43075796801538 |  erot = 2.72108399953604 | epot = -18.4343794556925 | etot = -13.2825374881411
+391000  ekin = 2.47547758104125 |  erot = 2.71503282252802 | epot = -18.4730478916894 | etot = -13.2825374881201
+392000  ekin = 2.53389941336301 |  erot = 2.71657607916961 | epot = -18.5330129807166 | etot = -13.282537488184
+393000  ekin = 2.60531467139514 |  erot = 2.72543162367145 | epot = -18.6132837834377 | etot = -13.2825374883712
+394000  ekin = 2.68770614221053 |  erot = 2.74072420161599 | epot = -18.710967832529 | etot = -13.2825374887024
+395000  ekin = 2.77757589910946 |  erot = 2.76089277951269 | epot = -18.821006167779 | etot = -13.2825374891568
+396000  ekin = 2.87012638573289 |  erot = 2.78383015196004 | epot = -18.9364940273591 | etot = -13.2825374896661
+397000  ekin = 2.95979968456986 |  erot = 2.80730760068458 | epot = -19.0496447753932 | etot = -13.2825374901387
+398000  ekin = 3.04101675292502 |  erot = 2.82953067572591 | epot = -19.1530849191498 | etot = -13.2825374904989
+399000  ekin = 3.10335323687934 |  erot = 2.84223393462917 | epot = -19.2281247208206 | etot = -13.2825375493121
+400000  ekin = 3.10435999781796 |  erot = 2.68059016642954 | epot = -19.0674876235022 | etot = -13.2825374592547
+401000  ekin = 3.39309095570315 |  erot = 2.63997900103007 | epot = -19.3156074940371 | etot = -13.2825375373039
+402000  ekin = 3.44106634979645 |  erot = 2.659790716706 | epot = -19.3833945765517 | etot = -13.2825375100493
+403000  ekin = 3.43207406397009 |  erot = 2.67998452069831 | epot = -19.394596094653 | etot = -13.2825375099846
+404000  ekin = 3.40426891789311 |  erot = 2.70237957195789 | epot = -19.3891859997632 | etot = -13.2825375099122
+405000  ekin = 3.3593347341666 |  erot = 2.72607645467142 | epot = -19.367948698657 | etot = -13.282537509819
+406000  ekin = 3.29966540905146 |  erot = 2.74995079993995 | epot = -19.3321537186901 | etot = -13.2825375096987
+407000  ekin = 3.2282311798008 |  erot = 2.77286165525633 | epot = -19.2836303446157 | etot = -13.2825375095586
+408000  ekin = 3.1483591073718 |  erot = 2.79373949027867 | epot = -19.2246361070933 | etot = -13.2825375094428
+409000  ekin = 3.06351542881959 |  erot = 2.81131469884056 | epot = -19.1573676369638 | etot = -13.2825375093037
+410000  ekin = 2.97699949579686 |  erot = 2.82462679197841 | epot = -19.0841637969767 | etot = -13.2825375092014
+411000  ekin = 2.89165449989684 |  erot = 2.83289882075493 | epot = -19.0070908297837 | etot = -13.2825375091319
+412000  ekin = 2.80978906687504 |  erot = 2.83549592230531 | epot = -18.9278224982521 | etot = -13.2825375090718
+413000  ekin = 2.73325536965585 |  erot = 2.83215388787228 | epot = -18.8479467665131 | etot = -13.282537508985
+414000  ekin = 2.66364879696115 |  erot = 2.82325639291671 | epot = -18.7694426987162 | etot = -13.2825375088383
+415000  ekin = 2.60253860597198 |  erot = 2.81004531899789 | epot = -18.6951214335864 | etot = -13.2825375086165
+416000  ekin = 2.55161661471215 |  erot = 2.7946463118532 | epot = -18.6288004349012 | etot = -13.2825375083358
+417000  ekin = 2.51265407611577 |  erot = 2.77984605489432 | epot = -18.5750376413434 | etot = -13.2825375103333
+418000  ekin = 2.47334604007925 |  erot = 2.77799997552572 | epot = -18.5338835235875 | etot = -13.2825375079825
+419000  ekin = 2.44559608969893 |  erot = 2.79655231012718 | epot = -18.5246859081463 | etot = -13.2825375083202
+420000  ekin = 2.44884495813904 |  erot = 2.81276776866598 | epot = -18.5441502345702 | etot = -13.2825375077651
+421000  ekin = 2.47134322854002 |  erot = 2.82756585669941 | epot = -18.5814465933144 | etot = -13.2825375080749
+422000  ekin = 2.50522487694504 |  erot = 2.84806830842347 | epot = -18.6358306938984 | etot = -13.2825375085299
+423000  ekin = 2.54673540365736 |  erot = 2.87162843047175 | epot = -18.7009013431671 | etot = -13.282537509038
+424000  ekin = 2.5915545267989 |  erot = 2.89540834353031 | epot = -18.7695003798181 | etot = -13.2825375094888
+425000  ekin = 2.63549518712503 |  erot = 2.9172494646209 | epot = -18.8352821615391 | etot = -13.2825375097932
+426000  ekin = 2.67515430284032 |  erot = 2.93632167691171 | epot = -18.8940134896611 | etot = -13.2825375099091
+427000  ekin = 2.70835356711895 |  erot = 2.95332774897864 | epot = -18.9442188259411 | etot = -13.2825375098435
+428000  ekin = 2.73429370857904 |  erot = 2.97029523905205 | epot = -18.9871264572657 | etot = -13.2825375096346
+429000  ekin = 2.75344687778548 |  erot = 2.99015713231241 | epot = -19.026141519429 | etot = -13.2825375093311
+430000  ekin = 2.76726512076715 |  erot = 3.01631311484004 | epot = -19.0661157445923 | etot = -13.2825375089851
+431000  ekin = 2.77776520584482 |  erot = 3.05220345439827 | epot = -19.1125061689064 | etot = -13.2825375086633
+432000  ekin = 2.78700254672782 |  erot = 3.10077153004471 | epot = -19.1703115852294 | etot = -13.2825375084569
+433000  ekin = 2.79644099946406 |  erot = 3.16368547122764 | epot = -19.2426639791689 | etot = -13.2825375084772
+434000  ekin = 2.8062952810192 |  erot = 3.24036053939458 | epot = -19.3291933292362 | etot = -13.2825375088224
+435000  ekin = 2.81503854863169 |  erot = 3.32707633256549 | epot = -19.4246523907207 | etot = -13.2825375095236
+436000  ekin = 2.81936003428183 |  erot = 3.41666372807462 | epot = -19.5185612728498 | etot = -13.2825375104934
+437000  ekin = 2.81480689571151 |  erot = 3.49920681099962 | epot = -19.5965512182294 | etot = -13.2825375115182
+438000  ekin = 2.79709037800121 |  erot = 3.56380823492809 | epot = -19.643436125261 | etot = -13.2825375123317
+439000  ekin = 2.76357573484572 |  erot = 3.60097663047473 | epot = -19.6470898780363 | etot = -13.2825375127159
+440000  ekin = 2.71419714341371 |  erot = 3.6047593537822 | epot = -19.6014940098261 | etot = -13.2825375126302
+441000  ekin = 2.65147586146338 |  erot = 3.57350682801194 | epot = -19.5075202016436 | etot = -13.2825375121683
+442000  ekin = 2.57978868207942 |  erot = 3.50949061111828 | epot = -19.3718168046656 | etot = -13.2825375114679
+443000  ekin = 2.50456558754104 |  erot = 3.4178674196423 | epot = -19.2049705178168 | etot = -13.2825375106335
+444000  ekin = 2.43185299049922 |  erot = 3.30558723792078 | epot = -19.0199777381447 | etot = -13.2825375097247
+445000  ekin = 2.36817510309063 |  erot = 3.18052048207573 | epot = -18.8312330939526 | etot = -13.2825375087862
+446000  ekin = 2.32036350430527 |  erot = 3.05081891044131 | epot = -18.6537199226123 | etot = -13.2825375078657
+447000  ekin = 2.29507009387958 |  erot = 2.92434156859069 | epot = -18.5019491695481 | etot = -13.2825375070778
+448000  ekin = 2.29792306265903 |  erot = 2.80795199471116 | epot = -18.3884125638822 | etot = -13.282537506512
+449000  ekin = 2.33256968728525 |  erot = 2.7069587718453 | epot = -18.3220659653954 | etot = -13.2825375062648
+450000  ekin = 2.39980570006764 |  erot = 2.6245346844449 | epot = -18.3068778909135 | etot = -13.282537506401
+451000  ekin = 2.49706752601175 |  erot = 2.56128240620743 | epot = -18.3408874391531 | etot = -13.2825375069339
+452000  ekin = 2.61842576959501 |  erot = 2.51510244034445 | epot = -18.4160657177213 | etot = -13.2825375077819
+453000  ekin = 2.75505822099958 |  erot = 2.48156991528656 | epot = -18.5191656452411 | etot = -13.2825375089549
+454000  ekin = 2.89583245290297 |  erot = 2.45420794646339 | epot = -18.6325779096657 | etot = -13.2825375102994
+455000  ekin = 3.02803920576056 |  erot = 2.42568753016163 | epot = -18.736264247583 | etot = -13.2825375116608
+456000  ekin = 3.13847091959985 |  erot = 2.38932191986942 | epot = -18.8103303522404 | etot = -13.2825375127711
+457000  ekin = 3.21547363215232 |  erot = 2.34093725374963 | epot = -18.83894839917 | etot = -13.2825375132681
+458000  ekin = 3.2519255085167 |  erot = 2.28077893487382 | epot = -18.8152419562951 | etot = -13.2825375129046
+459000  ekin = 3.24761130320326 |  erot = 2.21429904484092 | epot = -18.744447859815 | etot = -13.2825375117708
+460000  ekin = 3.20922400634736 |  erot = 2.15086461860742 | epot = -18.6426261352081 | etot = -13.2825375102533
+461000  ekin = 3.14796311215653 |  erot = 2.10092694607039 | epot = -18.5314275670048 | etot = -13.2825375087779
+462000  ekin = 3.07634336775073 |  erot = 2.07329933806439 | epot = -18.4321802134279 | etot = -13.2825375076128
+463000  ekin = 3.00570913413418 |  erot = 2.07367404520667 | epot = -18.3619206861977 | etot = -13.2825375068568
+464000  ekin = 2.9448582997097 |  erot = 2.10431183996111 | epot = -18.331707646191 | etot = -13.2825375065202
+465000  ekin = 2.89946798284609 |  erot = 2.16425406354561 | epot = -18.3462595529816 | etot = -13.2825375065899
+466000  ekin = 2.87195252749972 |  erot = 2.24955307487499 | epot = -18.4040431094255 | etot = -13.2825375070508
+467000  ekin = 2.86158324930207 |  erot = 2.3533892427293 | epot = -18.4975099999046 | etot = -13.2825375078732
+468000  ekin = 2.86493243611993 |  erot = 2.46640127706619 | epot = -18.6138712219846 | etot = -13.2825375087985
+469000  ekin = 2.87700241085747 |  erot = 2.57824581694139 | epot = -18.7377857379035 | etot = -13.2825375101046
+470000  ekin = 2.89115454215414 |  erot = 2.67606199010798 | epot = -18.8497540435902 | etot = -13.2825375113281
+471000  ekin = 2.90087699699085 |  erot = 2.74765202467846 | epot = -18.9310665338721 | etot = -13.2825375122028
+472000  ekin = 2.90129360656583 |  erot = 2.7844228810356 | epot = -18.9682540001117 | etot = -13.2825375125102
+473000  ekin = 2.89014262487726 |  erot = 2.78350866545128 | epot = -18.9561888025163 | etot = -13.2825375121877
+474000  ekin = 2.8679845551896 |  erot = 2.74843722225596 | epot = -18.8989592888163 | etot = -13.2825375113708
+475000  ekin = 2.83751222123126 |  erot = 2.68789202057427 | epot = -18.8079417521389 | etot = -13.2825375103333
+476000  ekin = 2.80225697256743 |  erot = 2.61311305367502 | epot = -18.6979075356038 | etot = -13.2825375093613
+477000  ekin = 2.76525060538535 |  erot = 2.53510543119006 | epot = -18.5828935452222 | etot = -13.2825375086468
+478000  ekin = 2.72814283271883 |  erot = 2.46266477167839 | epot = -18.4733451126463 | etot = -13.282537508249
+479000  ekin = 2.69099471858041 |  erot = 2.40160392945098 | epot = -18.375136156148 | etot = -13.2825375081166
+480000  ekin = 2.6526681049776 |  erot = 2.35496214915731 | epot = -18.2901677623243 | etot = -13.2825375081894
+481000  ekin = 2.611442355162 |  erot = 2.32364519373677 | epot = -18.2176250571627 | etot = -13.282537508264
+482000  ekin = 2.565776730153 |  erot = 2.30767778316155 | epot = -18.1559920216392 | etot = -13.2825375083247
+483000  ekin = 2.51481850308162 |  erot = 2.30660853349362 | epot = -18.1039645449013 | etot = -13.2825375083261
+484000  ekin = 2.45838132863017 |  erot = 2.3198450068296 | epot = -18.0607638434524 | etot = -13.2825375079926
+485000  ekin = 2.37536403481855 |  erot = 2.30798475223331 | epot = -17.9658863029946 | etot = -13.2825375159427
+486000  ekin = 2.31029787369058 |  erot = 2.27486987654653 | epot = -17.8677052455649 | etot = -13.2825374953278
+487000  ekin = 2.35903895728042 |  erot = 2.35840823831765 | epot = -17.9999847156837 | etot = -13.2825375200856
+488000  ekin = 2.35207405535098 |  erot = 2.45495770508831 | epot = -18.0895692764695 | etot = -13.2825375160302
+489000  ekin = 2.32025825397052 |  erot = 2.54616767539779 | epot = -18.1489634454364 | etot = -13.2825375160681
+490000  ekin = 2.29515153869984 |  erot = 2.64227715696153 | epot = -18.2199662119964 | etot = -13.282537516335
+491000  ekin = 2.27724499850078 |  erot = 2.73950547060331 | epot = -18.2992879857125 | etot = -13.2825375166084
+492000  ekin = 2.26670396937252 |  erot = 2.83351832936053 | epot = -18.3827598156682 | etot = -13.2825375169351
+493000  ekin = 2.26314468317306 |  erot = 2.91977614251813 | epot = -18.4654583429642 | etot = -13.282537517273
+494000  ekin = 2.26577113863215 |  erot = 2.99399214332928 | epot = -18.5423007995401 | etot = -13.2825375175787
+495000  ekin = 2.27355094493377 |  erot = 3.05259857144223 | epot = -18.6086870341908 | etot = -13.2825375178148
+496000  ekin = 2.28538641733465 |  erot = 3.09313022185941 | epot = -18.661054157153 | etot = -13.282537517959
+497000  ekin = 2.3002347482521 |  erot = 3.11444072103781 | epot = -18.6972129872905 | etot = -13.2825375180006
+498000  ekin = 2.31719365941364 |  erot = 3.11678508297333 | epot = -18.7165162603266 | etot = -13.2825375179397
+499000  ekin = 2.33554254163157 |  erot = 3.10178716717433 | epot = -18.7198672265901 | etot = -13.2825375177842
+500000  ekin = 2.31317350075609 |  erot = 3.05449093052383 | epot = -18.6502019679387 | etot = -13.2825375366588
+501000  ekin = 2.31231722963358 |  erot = 3.00810318070389 | epot = -18.6029579370661 | etot = -13.2825375267286
+502000  ekin = 2.38999638954889 |  erot = 2.98467042895374 | epot = -18.657204342138 | etot = -13.2825375236353
+503000  ekin = 2.41312387634462 |  erot = 2.93091691360098 | epot = -18.6265783132937 | etot = -13.2825375233481
+504000  ekin = 2.43600229238282 |  erot = 2.88130858484448 | epot = -18.5998484003617 | etot = -13.2825375231344
+505000  ekin = 2.45757791197103 |  erot = 2.84011866669662 | epot = -18.5802341017161 | etot = -13.2825375230484
+506000  ekin = 2.47627134224707 |  erot = 2.81025901810999 | epot = -18.5690678834978 | etot = -13.2825375231408
+507000  ekin = 2.48985246050729 |  erot = 2.79268587937519 | epot = -18.5650758633262 | etot = -13.2825375234437
+508000  ekin = 2.49542483825231 |  erot = 2.78597986942009 | epot = -18.5639422316207 | etot = -13.2825375239483
+509000  ekin = 2.48963204749862 |  erot = 2.78630577999958 | epot = -18.5584753520799 | etot = -13.2825375245818
+510000  ekin = 2.46917438876006 |  erot = 2.78796571286371 | epot = -18.5396776268285 | etot = -13.2825375252047
+511000  ekin = 2.43159454916956 |  erot = 2.78459744700141 | epot = -18.4987295218192 | etot = -13.2825375256482
+512000  ekin = 2.37609227914812 |  erot = 2.7707369794783 | epot = -18.4293667844085 | etot = -13.2825375257821
+513000  ekin = 2.30402039320529 |  erot = 2.74317280239451 | epot = -18.3297307211707 | etot = -13.2825375255709
+514000  ekin = 2.21884081240883 |  erot = 2.70155414867794 | epot = -18.2029324861636 | etot = -13.2825375250768
+515000  ekin = 2.12561338169144 |  erot = 2.64810551844221 | epot = -18.0562564245494 | etot = -13.2825375244158
+516000  ekin = 2.0302995856451 |  erot = 2.5867398599196 | epot = -17.8995769692659 | etot = -13.2825375237012
+517000  ekin = 1.93914577194817 |  erot = 2.52206054313542 | epot = -17.7437438380945 | etot = -13.2825375230109
+518000  ekin = 1.85826662411615 |  erot = 2.45858700715108 | epot = -17.5993911536592 | etot = -13.2825375223919
+519000  ekin = 1.79333215324367 |  erot = 2.40035341708211 | epot = -17.4762230921876 | etot = -13.2825375218619
+520000  ekin = 1.74929005168975 |  erot = 2.35078235676691 | epot = -17.3826099298929 | etot = -13.2825375214363
+521000  ekin = 1.73007209345073 |  erot = 2.31266171840817 | epot = -17.3252713329969 | etot = -13.282537521138
+522000  ekin = 1.73822781682595 |  erot = 2.2881155718937 | epot = -17.3088809097143 | etot = -13.2825375209947
+523000  ekin = 1.77456624772603 |  erot = 2.2785083458307 | epot = -17.3356121145903 | etot = -13.2825375210336
+524000  ekin = 1.83790458514344 |  erot = 2.28429322274723 | epot = -17.4047353291616 | etot = -13.2825375212709
+525000  ekin = 1.92500868748296 |  erot = 2.30484700359195 | epot = -17.5123932127819 | etot = -13.282537521707
+526000  ekin = 2.0307578025818 |  erot = 2.33833465322601 | epot = -17.651629978134 | etot = -13.2825375223262
+527000  ekin = 2.14850843905356 |  erot = 2.38164040104833 | epot = -17.8126863631983 | etot = -13.2825375230964
+528000  ekin = 2.27060096649051 |  erot = 2.43041424715665 | epot = -17.9835527376135 | etot = -13.2825375239663
+529000  ekin = 2.38896012863249 |  erot = 2.4793138751117 | epot = -18.1508115286032 | etot = -13.282537524859
+530000  ekin = 2.49576940535655 |  erot = 2.52254117021849 | epot = -18.3008481012414 | etot = -13.2825375256663
+531000  ekin = 2.58420744220974 |  erot = 2.55472238426385 | epot = -18.4214673527334 | etot = -13.2825375262598
+532000  ekin = 2.64918587017627 |  erot = 2.57201883162556 | epot = -18.5037422283274 | etot = -13.2825375265255
+533000  ekin = 2.68793333155572 |  erot = 2.57313230810709 | epot = -18.5436031660763 | etot = -13.2825375264134
+534000  ekin = 2.70021208216117 |  erot = 2.55975253147949 | epot = -18.542502139612 | etot = -13.2825375259714
+535000  ekin = 2.68802701634936 |  erot = 2.53615014862128 | epot = -18.5067146903044 | etot = -13.2825375253337
+536000  ekin = 2.65489019113449 |  erot = 2.50801671125187 | epot = -18.445444427055 | etot = -13.2825375246686
+537000  ekin = 2.60490332065097 |  erot = 2.48102333788784 | epot = -18.3684641826523 | etot = -13.2825375241135
+538000  ekin = 2.54198784537002 |  erot = 2.45965628961172 | epot = -18.2841816579271 | etot = -13.2825375229454
+539000  ekin = 2.47150013366557 |  erot = 2.44756195583901 | epot = -18.2015996124771 | etot = -13.2825375229725
+540000  ekin = 2.39647534126896 |  erot = 2.4452543590462 | epot = -18.1242672233716 | etot = -13.2825375230564
+541000  ekin = 2.31786635168338 |  erot = 2.45130088253407 | epot = -18.0517047573377 | etot = -13.2825375231202
+542000  ekin = 2.23702678132889 |  erot = 2.4642388816219 | epot = -17.983803186044 | etot = -13.2825375230932
+543000  ekin = 2.15612181951174 |  erot = 2.483136674149 | epot = -17.9217960165952 | etot = -13.2825375229345
+544000  ekin = 2.07836492819822 |  erot = 2.50789688708103 | epot = -17.8687993379301 | etot = -13.2825375226508
+545000  ekin = 2.00794258372951 |  erot = 2.53918840886296 | epot = -17.8296685148941 | etot = -13.2825375223016
+546000  ekin = 1.94957099412975 |  erot = 2.578008196098 | epot = -17.8101167122069 | etot = -13.2825375219791
+547000  ekin = 1.9077624243153 |  erot = 2.62501532097517 | epot = -17.8153152670783 | etot = -13.2825375217878
+548000  ekin = 1.88600984710573 |  erot = 2.67988146408135 | epot = -17.8484288329841 | etot = -13.282537521797
+549000  ekin = 1.88615242689691 |  erot = 2.74090375620349 | epot = -17.909593705124 | etot = -13.2825375220236
+550000  ekin = 1.90811801080135 |  erot = 2.80501593005898 | epot = -17.9956714632894 | etot = -13.282537522429
+551000  ekin = 1.95008337623402 |  erot = 2.86816804419082 | epot = -18.1007889433658 | etot = -13.2825375229409
+552000  ekin = 2.00893649351174 |  erot = 2.92590890426342 | epot = -18.2173829212562 | etot = -13.282537523481
+553000  ekin = 2.08084803911103 |  erot = 2.97396311008449 | epot = -18.3373486731828 | etot = -13.2825375239872
+554000  ekin = 2.16178844742615 |  erot = 3.00865361313796 | epot = -18.4529795849852 | etot = -13.2825375244211
+555000  ekin = 2.24792031030894 |  erot = 3.02713377648476 | epot = -18.5575916115531 | etot = -13.2825375247594
+556000  ekin = 2.3358895304738 |  erot = 3.02749801445229 | epot = -18.6459250699077 | etot = -13.2825375249816
+557000  ekin = 2.42273135018697 |  erot = 3.00799378133903 | epot = -18.7132626568713 | etot = -13.2825375253453
+558000  ekin = 2.50467530619079 |  erot = 2.96457109807151 | epot = -18.7517839296409 | etot = -13.2825375253786
+559000  ekin = 2.57989829547792 |  erot = 2.89795083547094 | epot = -18.7603866561117 | etot = -13.2825375251628
+560000  ekin = 2.64819333040997 |  erot = 2.8115011418383 | epot = -18.7422319969952 | etot = -13.282537524747
+561000  ekin = 2.71041014716014 |  erot = 2.71050571090859 | epot = -18.7034533823107 | etot = -13.282537524242
+562000  ekin = 2.76764108184349 |  erot = 2.60142670481719 | epot = -18.6516053104339 | etot = -13.2825375237732
+563000  ekin = 2.82041332178183 |  erot = 2.49094539995269 | epot = -18.5938962451522 | etot = -13.2825375234177
+564000  ekin = 2.86835957176528 |  erot = 2.38512022706598 | epot = -18.5360173220094 | etot = -13.2825375231781
+565000  ekin = 2.9105055625117 |  erot = 2.2888699309895 | epot = -18.4819130165188 | etot = -13.2825375230176
+566000  ekin = 2.9458361953691 |  erot = 2.20572382108587 | epot = -18.4340975393717 | etot = -13.2825375229167
+567000  ekin = 2.97364576057443 |  erot = 2.13764971279795 | epot = -18.3938329962642 | etot = -13.2825375228919
+568000  ekin = 2.99348659092395 |  erot = 2.08490808290625 | epot = -18.3609321968044 | etot = -13.2825375229742
+569000  ekin = 3.00487691648673 |  erot = 2.04604350391468 | epot = -18.3334579435673 | etot = -13.2825375231659
+570000  ekin = 3.00710556183365 |  erot = 2.01819764938775 | epot = -18.3078407346463 | etot = -13.2825375234249
+571000  ekin = 2.99930468668979 |  erot = 1.99774357915448 | epot = -18.2795857895248 | etot = -13.2825375236806
+572000  ekin = 2.98076231240025 |  erot = 1.98107714031761 | epot = -18.2443769765725 | etot = -13.2825375238547
+573000  ekin = 2.95134611356941 |  erot = 1.96535938854021 | epot = -18.1992430259928 | etot = -13.2825375238832
+574000  ekin = 2.91190615159568 |  erot = 1.94906161388935 | epot = -18.1435052892122 | etot = -13.2825375237272
+575000  ekin = 2.86455063786228 |  erot = 1.93223482555562 | epot = -18.0793229868005 | etot = -13.2825375233826
+576000  ekin = 2.81270724058511 |  erot = 1.91646454101314 | epot = -18.0117093044836 | etot = -13.2825375228853
+577000  ekin = 2.76090536133269 |  erot = 1.90450382048591 | epot = -17.9479467041287 | etot = -13.2825375223101
+578000  ekin = 2.71428886863997 |  erot = 1.89991544414445 | epot = -17.8967418344493 | etot = -13.2825375216648
+579000  ekin = 2.67747364116322 |  erot = 1.90598531717311 | epot = -17.8659964796474 | etot = -13.2825375213111
+580000  ekin = 2.65399321105106 |  erot = 1.92422800253716 | epot = -17.8607587347071 | etot = -13.2825375211188
+581000  ekin = 2.64614770794032 |  erot = 1.95489680825185 | epot = -17.8835820373323 | etot = -13.2825375211401
+582000  ekin = 2.65445309241879 |  erot = 1.99685469221747 | epot = -17.9338453060313 | etot = -13.2825375213951
+583000  ekin = 2.67733631615637 |  erot = 2.04763712314961 | epot = -18.0075109611623 | etot = -13.2825375218563
+584000  ekin = 2.71054840612045 |  erot = 2.10372916962355 | epot = -18.096815098413 | etot = -13.282537522669
+585000  ekin = 2.7473776369314 |  erot = 2.16073411837509 | epot = -18.1906492786902 | etot = -13.2825375233837
+586000  ekin = 2.78137869995175 |  erot = 2.21419390101714 | epot = -18.2781101249393 | etot = -13.2825375239704
+587000  ekin = 2.80697388616102 |  erot = 2.26053952383221 | epot = -18.3500509343302 | etot = -13.282537524337
+588000  ekin = 2.82026432882546 |  erot = 2.29760845660692 | epot = -18.4004103098989 | etot = -13.2825375244665
+589000  ekin = 2.81926713949848 |  erot = 2.32471340247678 | epot = -18.4265180663829 | etot = -13.2825375244076
+590000  ekin = 2.80363912226355 |  erot = 2.34232144628702 | epot = -18.4284980927864 | etot = -13.2825375242358
+591000  ekin = 2.77414618261205 |  erot = 2.35158565793045 | epot = -18.4082693645578 | etot = -13.2825375240153
+592000  ekin = 2.7321416208566 |  erot = 2.3539767270547 | epot = -18.3686558716927 | etot = -13.2825375237814
+593000  ekin = 2.67919893320834 |  erot = 2.35111989743036 | epot = -18.3128563541844 | etot = -13.2825375235457
+594000  ekin = 2.61691997595324 |  erot = 2.34478637080631 | epot = -18.2442438700672 | etot = -13.2825375233077
+595000  ekin = 2.54687226720393 |  erot = 2.33692048101831 | epot = -18.1663302712882 | etot = -13.282537523066
+596000  ekin = 2.47060065869688 |  erot = 2.32961421032747 | epot = -18.0827523918473 | etot = -13.2825375228229
+597000  ekin = 2.38967001339545 |  erot = 2.32500896596326 | epot = -17.9972165019425 | etot = -13.2825375225838
+598000  ekin = 2.30571268105541 |  erot = 2.32515834060355 | epot = -17.913408544013 | etot = -13.2825375223541
+599000  ekin = 2.22046028573514 |  erot = 2.33189649117281 | epot = -17.8348942990478 | etot = -13.2825375221398
+600000  ekin = 2.13574370513921 |  erot = 2.34673734055139 | epot = -17.7650185676378 | etot = -13.2825375219472
+601000  ekin = 2.05345123960456 |  erot = 2.37080533027377 | epot = -17.7067940916633 | etot = -13.282537521785
+602000  ekin = 1.97544542075628 |  erot = 2.40478648027266 | epot = -17.6627694226918 | etot = -13.2825375216629
+603000  ekin = 1.90345105222632 |  erot = 2.44889273151597 | epot = -17.6348813053331 | etot = -13.2825375215908
+604000  ekin = 1.83893895965995 |  erot = 2.50284547564257 | epot = -17.6243219568744 | etot = -13.2825375215719
+605000  ekin = 1.78304137675034 |  erot = 2.56590806862715 | epot = -17.6314869669817 | etot = -13.2825375216042
+606000  ekin = 1.73651700581096 |  erot = 2.63697396076247 | epot = -17.6560284882492 | etot = -13.2825375216757
+607000  ekin = 1.69978182244358 |  erot = 2.71471645477294 | epot = -17.6970357989852 | etot = -13.2825375217686
+608000  ekin = 1.67299629761026 |  erot = 2.79777529949349 | epot = -17.7533091189676 | etot = -13.2825375218638
+609000  ekin = 1.65617951207475 |  erot = 2.88492902620219 | epot = -17.8236460602245 | etot = -13.2825375219476
+610000  ekin = 1.64931072757095 |  erot = 2.97519911997342 | epot = -17.9070473695603 | etot = -13.282537522016
+611000  ekin = 1.65238727041245 |  erot = 3.06785620888426 | epot = -18.0027810013707 | etot = -13.282537522074
+612000  ekin = 1.66542824850629 |  erot = 3.16233835683711 | epot = -18.1103041274766 | etot = -13.2825375221332
+613000  ekin = 1.68843555876185 |  erot = 3.25812385015835 | epot = -18.229096931125 | etot = -13.2825375222048
+614000  ekin = 1.72133601897789 |  erot = 3.35460405549752 | epot = -18.3584775967737 | etot = -13.2825375222983
+615000  ekin = 1.7639238606995 |  erot = 3.45098117154084 | epot = -18.4974425546615 | etot = -13.2825375224212
+616000  ekin = 1.81580855367603 |  erot = 3.54618284196742 | epot = -18.6445289182257 | etot = -13.2825375225823
+617000  ekin = 1.87635766459386 |  erot = 3.63876572276478 | epot = -18.7976609101535 | etot = -13.2825375227949
+618000  ekin = 1.94461656677602 |  erot = 3.72678561689433 | epot = -18.9539397067471 | etot = -13.2825375230768
+619000  ekin = 2.01919440960516 |  erot = 3.80764382999315 | epot = -19.1093757630453 | etot = -13.282537523447
+620000  ekin = 2.09812821746402 |  erot = 3.87796751070656 | epot = -19.2586332520846 | etot = -13.282537523914
+621000  ekin = 2.17876896466308 |  erot = 3.93362434682925 | epot = -19.3949308359561 | etot = -13.2825375244638
+622000  ekin = 2.25776112958401 |  erot = 3.96997899351304 | epot = -19.5102776481477 | etot = -13.2825375250507
+623000  ekin = 2.33118920334088 |  erot = 3.98244070292824 | epot = -19.5961674318684 | etot = -13.2825375255993
+624000  ekin = 2.39492361725441 |  erot = 3.96722578250777 | epot = -19.6446869257843 | etot = -13.2825375260221
+625000  ekin = 2.44512221108716 |  erot = 3.9221202536408 | epot = -19.6497799909757 | etot = -13.2825375262478
+626000  ekin = 2.47876984854015 |  erot = 3.84697362699248 | epot = -19.6082810017757 | etot = -13.282537526243
+627000  ekin = 2.49411681806274 |  erot = 3.74375083232696 | epot = -19.5204051764073 | etot = -13.2825375260176
+628000  ekin = 2.49092177732992 |  erot = 3.61617309028914 | epot = -19.3896323932286 | etot = -13.2825375256095
+629000  ekin = 2.47048208798929 |  erot = 3.46915451618023 | epot = -19.2221741292344 | etot = -13.2825375250648
+630000  ekin = 2.43548970076025 |  erot = 3.30827690339842 | epot = -19.0263041285834 | etot = -13.2825375244248
+631000  ekin = 2.38975949010187 |  erot = 3.13944249310663 | epot = -18.8117395069329 | etot = -13.2825375237244
+632000  ekin = 2.33785618710456 |  erot = 2.96869689900809 | epot = -18.5890906091134 | etot = -13.2825375230008
+633000  ekin = 2.28462964554081 |  erot = 2.80211551079199 | epot = -18.3692826786328 | etot = -13.2825375223
+634000  ekin = 2.2346774623099 |  erot = 2.64563252181923 | epot = -18.1628475058086 | etot = -13.2825375216794
+635000  ekin = 2.15322765553028 |  erot = 2.4783509433522 | epot = -17.9141161496004 | etot = -13.2825375507179
+636000  ekin = 2.045499081381 |  erot = 2.31412508402215 | epot = -17.6421616868316 | etot = -13.2825375214284
+637000  ekin = 2.11104805172142 |  erot = 2.29419960724925 | epot = -17.6877852051452 | etot = -13.2825375461745
+638000  ekin = 2.16990019918255 |  erot = 2.26795673930499 | epot = -17.720394476478 | etot = -13.2825375379904
+639000  ekin = 2.15825321743049 |  erot = 2.17815663921299 | epot = -17.618947382429 | etot = -13.2825375257855
+640000  ekin = 2.18911467639275 |  erot = 2.15600946820072 | epot = -17.627661668601 | etot = -13.2825375240076
+641000  ekin = 2.26653815117271 |  erot = 2.22106973659358 | epot = -17.7701454239566 | etot = -13.2825375361904
+642000  ekin = 2.31444694707114 |  erot = 2.28426426133692 | epot = -17.881248736019 | etot = -13.282537527611
+643000  ekin = 2.32966846048322 |  erot = 2.3262511385741 | epot = -17.9384571271816 | etot = -13.2825375281243
+644000  ekin = 2.33971908597949 |  erot = 2.36941556707019 | epot = -17.9916721815437 | etot = -13.2825375284941
+645000  ekin = 2.34497836829283 |  erot = 2.40804261243074 | epot = -18.0355585093822 | etot = -13.2825375286587
+646000  ekin = 2.34716147904814 |  erot = 2.43809135035135 | epot = -18.0677903580053 | etot = -13.2825375286058
+647000  ekin = 2.3490135196742 |  erot = 2.45765540462488 | epot = -18.0892064526769 | etot = -13.2825375283778
+648000  ekin = 2.35429037946817 |  erot = 2.46814608860667 | epot = -18.1049739961949 | etot = -13.28253752812
+649000  ekin = 2.36637490458858 |  erot = 2.47306901786727 | epot = -18.1219814504981 | etot = -13.2825375280423
+650000  ekin = 2.38594651005796 |  erot = 2.47280388226564 | epot = -18.1412879203047 | etot = -13.2825375279811
+651000  ekin = 2.4129073237406 |  erot = 2.4679750054794 | epot = -18.163419857161 | etot = -13.282537527941
+652000  ekin = 2.44657292389676 |  erot = 2.45942209560756 | epot = -18.1885325474125 | etot = -13.2825375279081
+653000  ekin = 2.48591189111066 |  erot = 2.44818643115487 | epot = -18.2166358501265 | etot = -13.282537527861
+654000  ekin = 2.52980786333011 |  erot = 2.43558904341108 | epot = -18.2479344345246 | etot = -13.2825375277834
+655000  ekin = 2.57725720727345 |  erot = 2.42329690324718 | epot = -18.2830916381947 | etot = -13.2825375276741
+656000  ekin = 2.62745567851939 |  erot = 2.41329334478414 | epot = -18.3232865508506 | etot = -13.2825375275471
+657000  ekin = 2.67977157718863 |  erot = 2.40771681171411 | epot = -18.3700259163334 | etot = -13.2825375274306
+658000  ekin = 2.73363379212944 |  erot = 2.40858022047282 | epot = -18.4247515399622 | etot = -13.2825375273599
+659000  ekin = 2.78837854445156 |  erot = 2.41741767313059 | epot = -18.4883337449508 | etot = -13.2825375273687
+660000  ekin = 2.8431453631021 |  erot = 2.43497153575953 | epot = -18.5606544262937 | etot = -13.282537527432
+661000  ekin = 2.89550751705154 |  erot = 2.46002725134826 | epot = -18.6380722964866 | etot = -13.2825375280868
+662000  ekin = 2.93874528639294 |  erot = 2.48685588449209 | epot = -18.708138699583 | etot = -13.282537528698
+663000  ekin = 2.96871719420213 |  erot = 2.51022783061785 | epot = -18.7614825540622 | etot = -13.2825375292422
+664000  ekin = 2.98246138426592 |  erot = 2.52516926728115 | epot = -18.7901681811315 | etot = -13.2825375295844
+665000  ekin = 2.97884445496409 |  erot = 2.52787955702933 | epot = -18.7892615416111 | etot = -13.2825375296177
+666000  ekin = 2.95920183358837 |  erot = 2.5166150843606 | epot = -18.7583544472577 | etot = -13.2825375293087
+667000  ekin = 2.92742550364064 |  erot = 2.49210329863614 | epot = -18.7020663309941 | etot = -13.2825375287173
+668000  ekin = 2.88934250727334 |  erot = 2.45736670758744 | epot = -18.6292467428357 | etot = -13.2825375279749
+669000  ekin = 2.85155010055246 |  erot = 2.41708074188009 | epot = -18.5511683696627 | etot = -13.2825375272301
+670000  ekin = 2.82014314483841 |  erot = 2.37673699564913 | epot = -18.4794176670842 | etot = -13.2825375265966
+671000  ekin = 2.79977472973266 |  erot = 2.34183940288387 | epot = -18.4241516588856 | etot = -13.2825375262691
+672000  ekin = 2.7929325264564 |  erot = 2.3169522602719 | epot = -18.3924223127253 | etot = -13.282537525997
+673000  ekin = 2.80034442418812 |  erot = 2.30554472221923 | epot = -18.3884266723436 | etot = -13.2825375259362
+674000  ekin = 2.82129825266147 |  erot = 2.30955451996833 | epot = -18.4133902987243 | etot = -13.2825375260945
+675000  ekin = 2.85361934154458 |  erot = 2.32878748983352 | epot = -18.4649443578395 | etot = -13.2825375264614
+676000  ekin = 2.89394925003076 |  erot = 2.36084337721496 | epot = -18.5373301542345 | etot = -13.2825375269888
+677000  ekin = 2.93819888444081 |  erot = 2.40146056818827 | epot = -18.6221969802158 | etot = -13.2825375275867
+678000  ekin = 2.98219881053812 |  erot = 2.44527797803552 | epot = -18.7100143167158 | etot = -13.2825375281422
+679000  ekin = 3.02242735526952 |  erot = 2.48684948039664 | epot = -18.7918143642177 | etot = -13.2825375285515
+680000  ekin = 3.05660821688331 |  erot = 2.52163649392475 | epot = -18.860782239561 | etot = -13.282537528753
+681000  ekin = 3.08399348193173 |  erot = 2.54671087872184 | epot = -18.913241889389 | etot = -13.2825375287354
+682000  ekin = 3.10527370313695 |  erot = 2.56103519422108 | epot = -18.9488464258989 | etot = -13.2825375285409
+683000  ekin = 3.12217420792303 |  erot = 2.5653012869435 | epot = -18.9700130231063 | etot = -13.2825375282397
+684000  ekin = 3.13689854385765 |  erot = 2.56147023269689 | epot = -18.9809063044635 | etot = -13.282537527909
+685000  ekin = 3.15161752084921 |  erot = 2.55220833209368 | epot = -18.9863633805374 | etot = -13.2825375275945
+686000  ekin = 3.16825656296352 |  erot = 2.54047141966045 | epot = -18.9912655100342 | etot = -13.2825375274102
+687000  ekin = 3.18756268905896 |  erot = 2.5286150857463 | epot = -18.9987153021306 | etot = -13.2825375273253
+688000  ekin = 3.20935294731744 |  erot = 2.51834078650268 | epot = -19.010231261173 | etot = -13.2825375273529
+689000  ekin = 3.23260385768977 |  erot = 2.51058529366538 | epot = -19.0257266788501 | etot = -13.2825375274949
+690000  ekin = 3.25550449418191 |  erot = 2.50541094761942 | epot = -19.0434529695448 | etot = -13.2825375277435
+691000  ekin = 3.27559454465419 |  erot = 2.50196131508042 | epot = -19.0600933878108 | etot = -13.2825375280762
+692000  ekin = 3.29000453531072 |  erot = 2.49851988080605 | epot = -19.0710619445671 | etot = -13.2825375284504
+693000  ekin = 3.29579865375948 |  erot = 2.4927397485969 | epot = -19.0710759311631 | etot = -13.2825375288067
+694000  ekin = 3.290367420064 |  erot = 2.48207188558618 | epot = -19.0549768347317 | etot = -13.2825375290815
+695000  ekin = 3.27176421099226 |  erot = 2.46431581834491 | epot = -19.0186175585658 | etot = -13.2825375292286
+696000  ekin = 3.23887890264527 |  erot = 2.43812365839389 | epot = -18.9595400902738 | etot = -13.2825375292346
+697000  ekin = 3.19141377365438 |  erot = 2.40329594557291 | epot = -18.8772472483422 | etot = -13.2825375291149
+698000  ekin = 3.12971664160265 |  erot = 2.3607993405226 | epot = -18.7730535110309 | etot = -13.2825375289056
+699000  ekin = 3.05458980607575 |  erot = 2.31258576051436 | epot = -18.6497130952223 | etot = -13.2825375286322
+700000  ekin = 2.96718102277338 |  erot = 2.26139197222678 | epot = -18.5111105233092 | etot = -13.282537528309
+701000  ekin = 2.86896613270987 |  erot = 2.21057215475942 | epot = -18.3620758154114 | etot = -13.2825375279421
+702000  ekin = 2.76178671310755 |  erot = 2.16397434370647 | epot = -18.2082985843512 | etot = -13.2825375275372
+703000  ekin = 2.64787120281757 |  erot = 2.12574771765488 | epot = -18.0561564514672 | etot = -13.2825375309947
+704000  ekin = 2.52933762816201 |  erot = 2.08674637167894 | epot = -17.8986215285157 | etot = -13.2825375286748
+705000  ekin = 2.41679696488455 |  erot = 2.0566401236899 | epot = -17.7559746148443 | etot = -13.2825375262699
+706000  ekin = 2.30501007301267 |  erot = 2.06115876579317 | epot = -17.6487063632602 | etot = -13.2825375244543
+707000  ekin = 2.19269241312063 |  erot = 2.11375046401179 | epot = -17.5889804017709 | etot = -13.2825375246385
+708000  ekin = 2.09960598295589 |  erot = 2.19681319913428 | epot = -17.5789567090833 | etot = -13.2825375269932
+709000  ekin = 2.01320280572636 |  erot = 2.28016876669421 | epot = -17.5759090978068 | etot = -13.2825375253862
+710000  ekin = 1.93302644378252 |  erot = 2.3747322880584 | epot = -17.5902962577935 | etot = -13.2825375259526
+711000  ekin = 1.85957279021245 |  erot = 2.47358324949964 | epot = -17.6156935663468 | etot = -13.2825375266347
+712000  ekin = 1.79282630225992 |  erot = 2.56690430163368 | epot = -17.6422681311821 | etot = -13.2825375272885
+713000  ekin = 1.73341814837551 |  erot = 2.64462400363359 | epot = -17.660579679756 | etot = -13.2825375277469
+714000  ekin = 1.68328438218602 |  erot = 2.6981736471422 | epot = -17.6639955572078 | etot = -13.2825375278795
+715000  ekin = 1.64594117620278 |  erot = 2.72207244137003 | epot = -17.6505511452259 | etot = -13.2825375276531
+716000  ekin = 1.62610172677928 |  erot = 2.71479815184846 | epot = -17.6234374057783 | etot = -13.2825375271506
+717000  ekin = 1.62864489608611 |  erot = 2.67867233654835 | epot = -17.5898547591674 | etot = -13.2825375265329
+718000  ekin = 1.65730138294327 |  erot = 2.6189183930066 | epot = -17.5587573019149 | etot = -13.282537525965
+719000  ekin = 1.71360335043978 |  erot = 2.54235654261391 | epot = -17.5384974186061 | etot = -13.2825375255524
+720000  ekin = 1.79650653895858 |  erot = 2.45621436721656 | epot = -17.5352584314959 | etot = -13.2825375253208
+721000  ekin = 1.90273489837533 |  erot = 2.36731439674759 | epot = -17.5525868203611 | etot = -13.2825375252382
+722000  ekin = 2.02756635859999 |  erot = 2.28163864623686 | epot = -17.5917425300939 | etot = -13.2825375252571
+723000  ekin = 2.16566245404416 |  erot = 2.20411346317412 | epot = -17.6523134425647 | etot = -13.2825375253464
+724000  ekin = 2.31164907954197 |  erot = 2.13844446421075 | epot = -17.7326310692571 | etot = -13.2825375255043
+725000  ekin = 2.46036017261476 |  erot = 2.0869120442021 | epot = -17.8298097425667 | etot = -13.2825375257498
+726000  ekin = 2.6068349632846 |  erot = 2.05013619410202 | epot = -17.9395086834918 | etot = -13.2825375261052
+727000  ekin = 2.74622028370769 |  erot = 2.02690424048558 | epot = -18.0556620507673 | etot = -13.2825375265741
+728000  ekin = 2.87374866232265 |  erot = 2.01419303060157 | epot = -18.1704792200511 | etot = -13.2825375271269
+729000  ekin = 2.98490085153144 |  erot = 2.00751009684072 | epot = -18.2749484760646 | etot = -13.2825375276924
+730000  ekin = 3.07576690645469 |  erot = 2.00160558057494 | epot = -18.3599100152017 | etot = -13.2825375281721
+731000  ekin = 3.14351022556136 |  erot = 1.99146923005515 | epot = -18.4175169840844 | etot = -13.2825375284679
+732000  ekin = 3.18676307270908 |  erot = 1.9733775068131 | epot = -18.4426781080378 | etot = -13.2825375285156
+733000  ekin = 3.20579220143817 |  erot = 1.94568706577985 | epot = -18.4340167955229 | etot = -13.2825375283049
+734000  ekin = 3.20238921808403 |  erot = 1.9091725140226 | epot = -18.3940992599778 | etot = -13.2825375278711
+735000  ekin = 3.17951096478395 |  erot = 1.86680153214189 | epot = -18.3288500242332 | etot = -13.2825375273073
+736000  ekin = 3.1407386539016 |  erot = 1.82300587571906 | epot = -18.2462820563141 | etot = -13.2825375266935
+737000  ekin = 3.08984658439833 |  erot = 1.78292392999538 | epot = -18.1553080405002 | etot = -13.2825375261065
+738000  ekin = 3.03043228105068 |  erot = 1.7516193492114 | epot = -18.0645891558627 | etot = -13.2825375256006
+739000  ekin = 2.96566842761532 |  erot = 1.73346651074128 | epot = -17.9816724635652 | etot = -13.2825375252086
+740000  ekin = 2.89817088990248 |  erot = 1.73175552827542 | epot = -17.9124639431193 | etot = -13.2825375249414
+741000  ekin = 2.82995232215527 |  erot = 1.74850528578322 | epot = -17.8609951327411 | etot = -13.2825375248026
+742000  ekin = 2.76247533975977 |  erot = 1.78434362324901 | epot = -17.8293564878077 | etot = -13.2825375247989
+743000  ekin = 2.69668176522496 |  erot = 1.83847103615502 | epot = -17.8176903262763 | etot = -13.2825375248963
+744000  ekin = 2.63311444617166 |  erot = 1.90875045497562 | epot = -17.8244024262527 | etot = -13.2825375251054
+745000  ekin = 2.57196493518836 |  erot = 1.99171779916653 | epot = -17.8462202597747 | etot = -13.2825375254198
+746000  ekin = 2.5131159615418 |  erot = 2.08264215541026 | epot = -17.8782956427778 | etot = -13.2825375258257
+747000  ekin = 2.4562102402775 |  erot = 2.17571767167211 | epot = -17.9144654382424 | etot = -13.2825375262928
+748000  ekin = 2.4007641204688 |  erot = 2.2644524277425 | epot = -17.9477540749797 | etot = -13.2825375267684
+749000  ekin = 2.34635697391007 |  erot = 2.34231237519854 | epot = -17.9712068762851 | etot = -13.2825375271765
+750000  ekin = 2.29290375451717 |  erot = 2.40359513791455 | epot = -17.979036419863 | etot = -13.2825375274312
+751000  ekin = 2.24097207238015 |  erot = 2.44437862762129 | epot = -17.9678882274625 | etot = -13.2825375274611
+752000  ekin = 2.19206377657606 |  erot = 2.46328788077229 | epot = -17.937889184575 | etot = -13.2825375272267
+753000  ekin = 2.0191073671841 |  erot = 2.37844688220293 | epot = -17.6800917192494 | etot = -13.2825374698623
+754000  ekin = 2.03397419691681 |  erot = 2.38379927449377 | epot = -17.7003109683856 | etot = -13.282537496975
+755000  ekin = 2.10287082567493 |  erot = 2.42269050483285 | epot = -17.8080987746467 | etot = -13.2825374441389
+756000  ekin = 2.09556625439565 |  erot = 2.405750962181 | epot = -17.7838546600866 | etot = -13.2825374435099
+757000  ekin = 2.11013463581362 |  erot = 2.39174642164209 | epot = -17.7844185004694 | etot = -13.2825374430137
+758000  ekin = 2.14991880579705 |  erot = 2.38537981437436 | epot = -17.8178360628955 | etot = -13.2825374427241
+759000  ekin = 2.21691275063063 |  erot = 2.38948785825167 | epot = -17.8889380515667 | etot = -13.2825374426844
+760000  ekin = 2.31141054860375 |  erot = 2.40468264900161 | epot = -17.9986306405271 | etot = -13.2825374429218
+761000  ekin = 2.4317547235321 |  erot = 2.42917556854271 | epot = -18.14346773552 | etot = -13.2825374434452
+762000  ekin = 2.57423243233675 |  erot = 2.45878794777349 | epot = -18.3155578243444 | etot = -13.2825374442342
+763000  ekin = 2.73317609318437 |  erot = 2.48721280711223 | epot = -18.5029263455259 | etot = -13.2825374452293
+764000  ekin = 2.90131643265847 |  erot = 2.50663479921391 | epot = -18.6904886781953 | etot = -13.2825374463229
+765000  ekin = 3.07040159501002 |  erot = 2.50879317398454 | epot = -18.8617322163581 | etot = -13.2825374473636
+766000  ekin = 3.23203070978082 |  erot = 2.48644536574614 | epot = -19.0010135237083 | etot = -13.2825374481813
+767000  ekin = 3.37856609433327 |  erot = 2.43498274045147 | epot = -19.096086283418 | etot = -13.2825374486333
+768000  ekin = 3.50392633253189 |  erot = 2.35374465438907 | epot = -19.14020843557 | etot = -13.282537448649
+769000  ekin = 3.60408079934929 |  erot = 2.2465665844398 | epot = -19.1331848320412 | etot = -13.2825374482521
+770000  ekin = 3.67731902040089 |  erot = 2.12129310034524 | epot = -19.0811495682864 | etot = -13.2825374475402
+771000  ekin = 3.7250046645363 |  erot = 1.98803923032005 | epot = -18.9955813415612 | etot = -13.2825374467049
+772000  ekin = 3.73784328843035 |  erot = 1.84847100678562 | epot = -18.8688517433746 | etot = -13.2825374481586
+773000  ekin = 3.73518377757204 |  erot = 1.74399251359463 | epot = -18.7617137365844 | etot = -13.2825374454177
+774000  ekin = 3.73326270308357 |  erot = 1.69319142531066 | epot = -18.7089915825401 | etot = -13.2825374541459
+775000  ekin = 3.70600760956875 |  erot = 1.65662399761182 | epot = -18.6451690552018 | etot = -13.2825374480212
+776000  ekin = 3.66620955944038 |  erot = 1.65229490513874 | epot = -18.6010419124108 | etot = -13.2825374478317
+777000  ekin = 3.6164959066655 |  erot = 1.68124406400525 | epot = -18.5802774185067 | etot = -13.2825374478359
+778000  ekin = 3.5589217195722 |  erot = 1.74156460645431 | epot = -18.5830237740648 | etot = -13.2825374480383
+779000  ekin = 3.49505249793887 |  erot = 1.82861083484593 | epot = -18.6062007816394 | etot = -13.2825374488546
+780000  ekin = 3.4260605289351 |  erot = 1.93200454544541 | epot = -18.6406025240164 | etot = -13.2825374496359
+781000  ekin = 3.35141348649702 |  erot = 2.04005284529073 | epot = -18.6740037822594 | etot = -13.2825374504716
+782000  ekin = 3.27002343600189 |  erot = 2.14152553689654 | epot = -18.6940864240875 | etot = -13.2825374511891
+783000  ekin = 3.18141085606315 |  erot = 2.22636120778713 | epot = -18.6903095154617 | etot = -13.2825374516114
+784000  ekin = 3.08656488448361 |  erot = 2.28735807323151 | epot = -18.6564604093344 | etot = -13.2825374516193
+785000  ekin = 2.98843913984933 |  erot = 2.32136711553602 | epot = -18.592343706592 | etot = -13.2825374512067
+786000  ekin = 2.89178850735618 |  erot = 2.32954149828313 | epot = -18.5038674561269 | etot = -13.2825374504876
+787000  ekin = 2.80233070714568 |  erot = 2.31656731743012 | epot = -18.4014354742217 | etot = -13.2825374496459
+788000  ekin = 2.72556137455006 |  erot = 2.28924565768276 | epot = -18.2973444810906 | etot = -13.2825374488578
+789000  ekin = 2.66569850120894 |  erot = 2.25498711353627 | epot = -18.2032230629877 | etot = -13.2825374482425
+790000  ekin = 2.62507547495403 |  erot = 2.22062577794997 | epot = -18.1282387007584 | etot = -13.2825374478544
+791000  ekin = 2.60400664845757 |  erot = 2.19166523695208 | epot = -18.0782093331145 | etot = -13.2825374477048
+792000  ekin = 2.60095165826993 |  erot = 2.17186849883267 | epot = -18.0553576048892 | etot = -13.2825374477866
+793000  ekin = 2.61278727136947 |  erot = 2.1630579475058 | epot = -18.0583826669628 | etot = -13.2825374480875
+794000  ekin = 2.63509078750899 |  erot = 2.16503786010594 | epot = -18.0826660962031 | etot = -13.2825374485882
+795000  ekin = 2.66245645496094 |  erot = 2.17562900151097 | epot = -18.1206229057215 | etot = -13.2825374492496
+796000  ekin = 2.68895951797515 |  erot = 2.19088748039119 | epot = -18.1623844483558 | etot = -13.2825374499895
+797000  ekin = 2.70892452636473 |  erot = 2.20564060882902 | epot = -18.197102585859 | etot = -13.2825374506652
+798000  ekin = 2.7187387406754 |  erot = 2.21455364300775 | epot = -18.2158298332747 | etot = -13.2825374495916
+799000  ekin = 2.70000300099405 |  erot = 2.21050545408876 | epot = -18.193045904985 | etot = -13.2825374499022
+800000  ekin = 2.65392049001821 |  erot = 2.17300546938151 | epot = -18.109463378289 | etot = -13.2825374188892
+801000  ekin = 2.82505345096871 |  erot = 2.13616134701489 | epot = -18.2437522525054 | etot = -13.2825374545218
+802000  ekin = 2.90470228802172 |  erot = 2.10953657449614 | epot = -18.2967762799053 | etot = -13.2825374173874
+803000  ekin = 2.9677525986453 |  erot = 2.08137573444383 | epot = -18.3316657512964 | etot = -13.2825374182072
+804000  ekin = 3.01419864036155 |  erot = 2.05336319939514 | epot = -18.3500992581057 | etot = -13.282537418349
+805000  ekin = 3.03950260682403 |  erot = 2.02738087474037 | epot = -18.3494208999164 | etot = -13.282537418352
+806000  ekin = 3.04147612212525 |  erot = 2.00524180108709 | epot = -18.3292553414124 | etot = -13.2825374182001
+807000  ekin = 3.02009152418646 |  erot = 1.98876425940777 | epot = -18.2913932015099 | etot = -13.2825374179157
+808000  ekin = 2.97716861905469 |  erot = 1.9797928070483 | epot = -18.2394988436566 | etot = -13.2825374175536
+809000  ekin = 2.91576405317411 |  erot = 1.98007542202132 | epot = -18.1783768923745 | etot = -13.282537417179
+810000  ekin = 2.83951999241211 |  erot = 1.9910201414007 | epot = -18.1130775506578 | etot = -13.282537416845
+811000  ekin = 2.75216924413256 |  erot = 2.01344070631007 | epot = -18.0481473670229 | etot = -13.2825374165802
+812000  ekin = 2.65727213949033 |  erot = 2.04739495870437 | epot = -17.9872045145838 | etot = -13.2825374163891
+813000  ekin = 2.55815480063288 |  erot = 2.0921579466292 | epot = -17.9328501635216 | etot = -13.2825374162596
+814000  ekin = 2.45796623947603 |  erot = 2.14630993528002 | epot = -17.8868135909302 | etot = -13.2825374161741
+815000  ekin = 2.35976627429823 |  erot = 2.20788718833984 | epot = -17.8501908787554 | etot = -13.2825374161174
+816000  ekin = 2.26657575180629 |  erot = 2.27454135561794 | epot = -17.8236545235058 | etot = -13.2825374160815
+817000  ekin = 2.18134946662811 |  erot = 2.34367133400565 | epot = -17.807558216702 | etot = -13.2825374160682
+818000  ekin = 2.10686415591836 |  erot = 2.41251844102779 | epot = -17.8019200130316 | etot = -13.2825374160855
+819000  ekin = 2.04554497258418 |  erot = 2.47824070162555 | epot = -17.806323090351 | etot = -13.2825374161413
+820000  ekin = 1.99927680295696 |  erot = 2.53799486378974 | epot = -17.8198090829855 | etot = -13.2825374162388
+821000  ekin = 1.9692530805303 |  erot = 2.58905270210877 | epot = -17.8408431990125 | etot = -13.2825374163734
+822000  ekin = 1.95590272174924 |  erot = 2.62895986938386 | epot = -17.8674000076635 | etot = -13.2825374165304
+823000  ekin = 1.95890926788755 |  erot = 2.6557286058008 | epot = -17.8971752903778 | etot = -13.2825374166894
+824000  ekin = 1.97731046162633 |  erot = 2.66804286128345 | epot = -17.9278907397372 | etot = -13.2825374168275
+825000  ekin = 2.00964945342457 |  erot = 2.66544750451175 | epot = -17.9576343748594 | etot = -13.2825374169231
+826000  ekin = 2.05414423139186 |  erot = 2.64849047550104 | epot = -17.985172123854 | etot = -13.2825374169611
+827000  ekin = 2.10884212199665 |  erot = 2.61877894485958 | epot = -18.0101584837945 | etot = -13.2825374169382
+828000  ekin = 2.1717293569375 |  erot = 2.57890618314315 | epot = -18.0331729569469 | etot = -13.2825374168662
+829000  ekin = 2.24077304847179 |  erot = 2.53221651091816 | epot = -18.0555269761626 | etot = -13.2825374167726
+830000  ekin = 2.31389012743404 |  erot = 2.4824115756111 | epot = -18.0788391197418 | etot = -13.2825374166967
+831000  ekin = 2.38886546542343 |  erot = 2.43305573494131 | epot = -18.1044586170416 | etot = -13.2825374166768
+832000  ekin = 2.4632691578231 |  erot = 2.3870870487244 | epot = -18.1328936232866 | etot = -13.2825374167391
+833000  ekin = 2.5344365632194 |  erot = 2.34645691813147 | epot = -18.1634308982373 | etot = -13.2825374168864
+834000  ekin = 2.59956439019907 |  erot = 2.31199374777391 | epot = -18.1940955550686 | etot = -13.2825374170956
+835000  ekin = 2.65594315943653 |  erot = 2.28352232821168 | epot = -18.2220029049695 | etot = -13.2825374173213
+836000  ekin = 2.70130042683167 |  erot = 2.26019210697788 | epot = -18.244029951319 | etot = -13.2825374175095
+837000  ekin = 2.73418787962871 |  erot = 2.24090836893314 | epot = -18.2576336661722 | etot = -13.2825374176104
+838000  ekin = 2.75431729342696 |  erot = 2.22474076288568 | epot = -18.2615954739057 | etot = -13.2825374175931
+839000  ekin = 2.76274241629131 |  erot = 2.21121141093012 | epot = -18.256491244675 | etot = -13.2825374174536
+840000  ekin = 2.76179432989972 |  erot = 2.20041723303662 | epot = -18.2447489801545 | etot = -13.2825374172182
+841000  ekin = 2.75470877518085 |  erot = 2.19297958495076 | epot = -18.2302257770756 | etot = -13.2825374169439
+842000  ekin = 2.74495192528053 |  erot = 2.18982916449433 | epot = -18.2173185064846 | etot = -13.2825374167098
+843000  ekin = 2.73536701846579 |  erot = 2.19185320024881 | epot = -18.2097576353086 | etot = -13.282537416594
+844000  ekin = 2.72739699349177 |  erot = 2.1994851694244 | epot = -18.2094195795621 | etot = -13.2825374166459
+845000  ekin = 2.7206968024524 |  erot = 2.21238342751528 | epot = -18.2156176468218 | etot = -13.2825374168541
+846000  ekin = 2.71335246036253 |  erot = 2.22935500856137 | epot = -18.2252448860709 | etot = -13.282537417147
+847000  ekin = 2.70267547916117 |  erot = 2.24859000373239 | epot = -18.2338029003123 | etot = -13.2825374174188
+848000  ekin = 2.68627675195779 |  erot = 2.26812231144288 | epot = -18.236936480973 | etot = -13.2825374175723
+849000  ekin = 2.66300406671244 |  erot = 2.2863229263121 | epot = -18.2318644105805 | etot = -13.282537417556
+850000  ekin = 2.63341305523148 |  erot = 2.30223029747857 | epot = -18.2181807700874 | etot = -13.2825374173774
+851000  ekin = 2.59966043365591 |  erot = 2.3156167587262 | epot = -18.1978146094748 | etot = -13.2825374170927
+852000  ekin = 2.56493307993571 |  erot = 2.32681510713484 | epot = -18.1742856038479 | etot = -13.2825374167774
+853000  ekin = 2.53268459155754 |  erot = 2.33642702138572 | epot = -18.1516490294471 | etot = -13.2825374165038
+854000  ekin = 2.50591352797944 |  erot = 2.34503055123976 | epot = -18.1334814955374 | etot = -13.2825374163182
+855000  ekin = 2.4866740476675 |  erot = 2.35297873120409 | epot = -18.1221901951049 | etot = -13.2825374162333
+856000  ekin = 2.47592780860343 |  erot = 2.36034202539965 | epot = -18.1188072502362 | etot = -13.2825374162331
+857000  ekin = 2.47367803510516 |  erot = 2.36697109794411 | epot = -18.1231865493438 | etot = -13.2825374162946
+858000  ekin = 2.47922391681366 |  erot = 2.37260088210265 | epot = -18.1343622152926 | etot = -13.2825374163763
+859000  ekin = 2.49150776870147 |  erot = 2.37701215984104 | epot = -18.1510573449986 | etot = -13.282537416456
+860000  ekin = 2.50937686784747 |  erot = 2.38013993594023 | epot = -18.1720542203101 | etot = -13.2825374165224
+861000  ekin = 2.53170635996116 |  erot = 2.38211817150425 | epot = -18.1963619480387 | etot = -13.2825374165732
+862000  ekin = 2.55742566626407 |  erot = 2.38328933264109 | epot = -18.2232524155165 | etot = -13.2825374166114
+863000  ekin = 2.58549483187838 |  erot = 2.38419488482973 | epot = -18.252227133347 | etot = -13.2825374166389
+864000  ekin = 2.61488041066499 |  erot = 2.38555368834993 | epot = -18.2829715156728 | etot = -13.2825374166579
+865000  ekin = 2.64455846347095 |  erot = 2.38821849192421 | epot = -18.3153143720654 | etot = -13.2825374166702
+866000  ekin = 2.67354800424437 |  erot = 2.39309523344314 | epot = -18.3491806543665 | etot = -13.282537416679
+867000  ekin = 2.70096216988177 |  erot = 2.40101926554071 | epot = -18.3845188521138 | etot = -13.2825374166913
+868000  ekin = 2.72584498338572 |  erot = 2.41260829074957 | epot = -18.420990690944 | etot = -13.2825374168087
+869000  ekin = 2.74685098606623 |  erot = 2.42808376653873 | epot = -18.4574721694777 | etot = -13.2825374168728
+870000  ekin = 2.76334516398283 |  erot = 2.44707202879413 | epot = -18.4929546097441 | etot = -13.2825374169672
+871000  ekin = 2.77488977710316 |  erot = 2.46856883163597 | epot = -18.5259960258323 | etot = -13.2825374170932
+872000  ekin = 2.7811573123189 |  erot = 2.49101078851438 | epot = -18.5547055180778 | etot = -13.2825374172445
+873000  ekin = 2.78190152502928 |  erot = 2.51241399879738 | epot = -18.5768529412309 | etot = -13.2825374174043
+874000  ekin = 2.77696693725528 |  erot = 2.53063897161364 | epot = -18.5901433264131 | etot = -13.2825374175441
+875000  ekin = 2.76636320213146 |  erot = 2.54374754436265 | epot = -18.5926481641224 | etot = -13.2825374176283
+876000  ekin = 2.7504069828229 |  erot = 2.55039472310231 | epot = -18.5833391235459 | etot = -13.2825374176207
+877000  ekin = 2.72989722810813 |  erot = 2.55017286557422 | epot = -18.5626075111784 | etot = -13.2825374174961
+878000  ekin = 2.70625700294355 |  erot = 2.54382115071376 | epot = -18.5326155709077 | etot = -13.2825374172503
+879000  ekin = 2.68156506653427 |  erot = 2.5332421351554 | epot = -18.4973446185932 | etot = -13.2825374169036
+880000  ekin = 2.65843100554442 |  erot = 2.52132216836891 | epot = -18.4622905904093 | etot = -13.282537416496
+881000  ekin = 2.63972432922979 |  erot = 2.51160592366972 | epot = -18.4338676689779 | etot = -13.2825374160784
+882000  ekin = 2.62822235403347 |  erot = 2.50790034454678 | epot = -18.4186601142802 | etot = -13.2825374157
+883000  ekin = 2.62626662137136 |  erot = 2.51387422299541 | epot = -18.4226782597687 | etot = -13.2825374154019
+884000  ekin = 2.63550251772652 |  erot = 2.53269090787765 | epot = -18.4507308408175 | etot = -13.2825374152133
+885000  ekin = 2.65673814855014 |  erot = 2.56668643457077 | epot = -18.5059619982733 | etot = -13.2825374151524
+886000  ekin = 2.68991717237218 |  erot = 2.61709354768266 | epot = -18.5895481352837 | etot = -13.2825374152289
+887000  ekin = 2.734175532827 |  erot = 2.68381522130244 | epot = -18.700528169575 | etot = -13.2825374154455
+888000  ekin = 2.78795008719356 |  erot = 2.76526591136903 | epot = -18.8357534143588 | etot = -13.2825374157962
+889000  ekin = 2.8491201813508 |  erot = 2.85831710930318 | epot = -18.989974706918 | etot = -13.282537416264
+890000  ekin = 2.91517691868807 |  erot = 2.95839462643955 | epot = -19.1561089619448 | etot = -13.2825374168172
+891000  ekin = 2.98341767192295 |  erot = 3.0597676506775 | epot = -19.3257227400102 | etot = -13.2825374174098
+892000  ekin = 3.05115351644501 |  erot = 3.15603968258129 | epot = -19.4897306170114 | etot = -13.2825374179851
+893000  ekin = 3.11590367361418 |  erot = 3.24080526805507 | epot = -19.6392463601538 | etot = -13.2825374184846
+894000  ekin = 3.17554453075818 |  erot = 3.30838805788589 | epot = -19.7664700075009 | etot = -13.2825374188568
+895000  ekin = 3.22839008561766 |  erot = 3.35454380060236 | epot = -19.8654713052867 | etot = -13.2825374190666
+896000  ekin = 3.27319975165836 |  erot = 3.37700709394957 | epot = -19.9327442647079 | etot = -13.2825374191
+897000  ekin = 3.30912548499472 |  erot = 3.37578332995761 | epot = -19.9674462339186 | etot = -13.2825374189663
+898000  ekin = 3.33561719415195 |  erot = 3.35313099566656 | epot = -19.9712856085154 | etot = -13.2825374186968
+899000  ekin = 3.3523031028265 |  erot = 3.31323476596136 | epot = -19.9480752871285 | etot = -13.2825374183407
+900000  ekin = 3.35886034531518 |  erot = 3.26162723064569 | epot = -19.9030249939161 | etot = -13.2825374179552
+901000  ekin = 3.35489762759567 |  erot = 3.2044644832284 | epot = -19.8418995284194 | etot = -13.2825374175953
+902000  ekin = 3.33988398839342 |  erot = 3.14778460407791 | epot = -19.7702060097741 | etot = -13.2825374173028
+903000  ekin = 3.31316641909532 |  erot = 3.09687096103035 | epot = -19.6925747972223 | etot = -13.2825374170966
+904000  ekin = 3.27411465419852 |  erot = 3.05580881217869 | epot = -19.6124608833472 | etot = -13.2825374169699
+905000  ekin = 3.22240761869358 |  erot = 3.02727711490202 | epot = -19.5322221504879 | etot = -13.2825374168923
+906000  ekin = 3.15843123363071 |  erot = 3.01257047164431 | epot = -19.4535391220934 | etot = -13.2825374168184
+907000  ekin = 3.08369713046712 |  erot = 3.01180553644323 | epot = -19.3780400836148 | etot = -13.2825374167044
+908000  ekin = 3.00113487352882 |  erot = 3.02423547646297 | epot = -19.3079077665171 | etot = -13.2825374165253
+909000  ekin = 2.91509126964 |  erot = 3.04858097597399 | epot = -19.246209661904 | etot = -13.28253741629
+910000  ekin = 2.83091809249006 |  erot = 3.08328866196603 | epot = -19.1967441705011 | etot = -13.282537416045
+911000  ekin = 2.75416042802549 |  erot = 3.12665661766781 | epot = -19.1633544615573 | etot = -13.282537415864
+912000  ekin = 2.68982240197673 |  erot = 3.17670303509253 | epot = -19.1490628528293 | etot = -13.2825374157601
+913000  ekin = 2.64026279480142 |  erot = 3.23106967171228 | epot = -19.1538698824696 | etot = -13.2825374159559
+914000  ekin = 2.60494541586834 |  erot = 3.28757760350067 | epot = -19.1750604355173 | etot = -13.2825374161483
+915000  ekin = 2.58331294380949 |  erot = 3.34356245576663 | epot = -19.2094128163232 | etot = -13.282537416747
+916000  ekin = 2.572225278094 |  erot = 3.39542630003117 | epot = -19.250188995406 | etot = -13.2825374172809
+917000  ekin = 2.56717380000648 |  erot = 3.43991413165374 | epot = -19.2896253494389 | etot = -13.2825374177786
+918000  ekin = 2.56366862414259 |  erot = 3.47431911369141 | epot = -19.3205251559853 | etot = -13.2825374181513
+919000  ekin = 2.55808580528835 |  erot = 3.4968825160616 | epot = -19.337505739687 | etot = -13.2825374183371
+920000  ekin = 2.54828083604877 |  erot = 3.50706786620944 | epot = -19.3378861205732 | etot = -13.2825374183149
+921000  ekin = 2.5338583783986 |  erot = 3.5055796155901 | epot = -19.3219754120972 | etot = -13.2825374181085
+922000  ekin = 2.516060534879 |  erot = 3.49409623125511 | epot = -19.2926941839177 | etot = -13.2825374177836
+923000  ekin = 2.49728909023619 |  erot = 3.47476611514256 | epot = -19.2545926228132 | etot = -13.2825374174344
+924000  ekin = 2.48035717414061 |  erot = 3.44958564359935 | epot = -19.2124802348989 | etot = -13.282537417159
+925000  ekin = 2.46765713433988 |  erot = 3.41982437245358 | epot = -19.1700189238237 | etot = -13.2825374170303
+926000  ekin = 2.46048446299621 |  erot = 3.38566546870185 | epot = -19.1286873487718 | etot = -13.2825374170737
+927000  ekin = 2.45872404418899 |  erot = 3.34617863044022 | epot = -19.0874400918875 | etot = -13.2825374172583
+928000  ekin = 2.46097855235184 |  erot = 3.29964380866974 | epot = -19.043159778532 | etot = -13.2825374175104
+929000  ekin = 2.46505358100394 |  erot = 3.24413140303551 | epot = -18.99172240178 | etot = -13.2825374177406
+930000  ekin = 2.46859437790869 |  erot = 3.17816487222183 | epot = -18.9292966680023 | etot = -13.2825374178718
+931000  ekin = 2.46965047248253 |  erot = 3.10127887163483 | epot = -18.8534667619775 | etot = -13.2825374178601
+932000  ekin = 2.46701732520898 |  erot = 3.01434779059203 | epot = -18.7639025334928 | etot = -13.2825374176918
+933000  ekin = 2.46031519086868 |  erot = 2.91973998893973 | epot = -18.662592597222 | etot = -13.2825374174136
+934000  ekin = 2.44985996507097 |  erot = 2.82081794907183 | epot = -18.5532153312021 | etot = -13.2825374170593
+935000  ekin = 2.43642057973712 |  erot = 2.72162862891861 | epot = -18.4405866253331 | etot = -13.2825374166773
+936000  ekin = 2.42095423648383 |  erot = 2.62651830339036 | epot = -18.3300099561839 | etot = -13.2825374163097
+937000  ekin = 2.40438434874151 |  erot = 2.53973621394318 | epot = -18.2266579786711 | etot = -13.2825374159864
+938000  ekin = 2.38744919883856 |  erot = 2.46512923461683 | epot = -18.1351158491807 | etot = -13.2825374157253
+939000  ekin = 2.37062067030574 |  erot = 2.40593643917341 | epot = -18.0590945250148 | etot = -13.2825374155357
+940000  ekin = 2.35407564413747 |  erot = 2.36465978775718 | epot = -18.0012728473171 | etot = -13.2825374154225
+941000  ekin = 2.33770002379755 |  erot = 2.34297759096208 | epot = -17.9632150301481 | etot = -13.2825374153884
+942000  ekin = 2.32111004775224 |  erot = 2.34167204163274 | epot = -17.9453195048215 | etot = -13.2825374154365
+943000  ekin = 2.30368578996793 |  erot = 2.36056240830405 | epot = -17.9467856138391 | etot = -13.2825374155671
+944000  ekin = 2.28462216232314 |  erot = 2.39846175787113 | epot = -17.9656213359689 | etot = -13.2825374157746
+945000  ekin = 2.26300913007938 |  erot = 2.45319770726134 | epot = -17.9987442533843 | etot = -13.2825374160436
+946000  ekin = 2.23795189170117 |  erot = 2.52174524353285 | epot = -18.0422345515794 | etot = -13.2825374163454
+947000  ekin = 2.20873145116087 |  erot = 2.60050188059525 | epot = -18.091770748396 | etot = -13.2825374166398
+948000  ekin = 2.17498954714479 |  erot = 2.685690959925 | epot = -18.1432179239527 | etot = -13.2825374168829
+949000  ekin = 2.13690579554511 |  erot = 2.77382147697832 | epot = -18.1932646895605 | etot = -13.2825374170371
+950000  ekin = 2.09532426593736 |  erot = 2.86208909954954 | epot = -18.23995078257 | etot = -13.2825374170831
+951000  ekin = 2.05179335117992 |  erot = 2.94860198603871 | epot = -18.2829327542442 | etot = -13.2825374170256
+952000  ekin = 2.00850116862718 |  erot = 3.03236285097458 | epot = -18.3234014364934 | etot = -13.2825374168917
+953000  ekin = 1.96811370669122 |  erot = 3.11301524857533 | epot = -18.3636663719922 | etot = -13.2825374167257
+954000  ekin = 1.93354422355624 |  erot = 3.19043207917699 | epot = -18.4065137193093 | etot = -13.2825374165761
+955000  ekin = 1.907692996046 |  erot = 3.26426019428037 | epot = -18.4544906068132 | etot = -13.2825374164868
+956000  ekin = 1.89319483896647 |  erot = 3.33353105128001 | epot = -18.5092633067365 | etot = -13.28253741649
+957000  ekin = 1.89220136882553 |  erot = 3.39641763089531 | epot = -18.5711564163223 | etot = -13.2825374166015
+958000  ekin = 1.90621184477869 |  erot = 3.45018116396587 | epot = -18.6389304255644 | etot = -13.2825374168199
+959000  ekin = 1.93595602669004 |  erot = 3.49131884076761 | epot = -18.7098122845856 | etot = -13.2825374171279
+960000  ekin = 1.98132739841468 |  erot = 3.51589596637559 | epot = -18.7797607822856 | etot = -13.2825374174953
+961000  ekin = 2.04135467368814 |  erot = 3.5202262282781 | epot = -18.8441183198727 | etot = -13.2825374179065
+962000  ekin = 2.11395441204344 |  erot = 3.50134462359753 | epot = -18.8978364539492 | etot = -13.2825374183082
+963000  ekin = 2.19624676723989 |  erot = 3.45688460115197 | epot = -18.9356687870206 | etot = -13.2825374186287
+964000  ekin = 2.28502253674575 |  erot = 3.38607259828084 | epot = -18.9536325538576 | etot = -13.282537418831
+965000  ekin = 2.37703902148585 |  erot = 3.29004867798671 | epot = -18.9496251180009 | etot = -13.2825374185283
+966000  ekin = 2.47063968385215 |  erot = 3.17235139654337 | epot = -18.9255284988459 | etot = -13.2825374184504
+967000  ekin = 2.56372995555254 |  erot = 3.03797961239301 | epot = -18.8842469861485 | etot = -13.2825374182029
+968000  ekin = 2.65424152965125 |  erot = 2.89333165879526 | epot = -18.83011060625 | etot = -13.2825374178035
+969000  ekin = 2.74102205813625 |  erot = 2.74597895036798 | epot = -18.769538425812 | etot = -13.2825374173078
+970000  ekin = 2.82317857011101 |  erot = 2.60419008501349 | epot = -18.7099060720296 | etot = -13.2825374169051
+971000  ekin = 2.89946896083441 |  erot = 2.47604958426315 | epot = -18.658055961612 | etot = -13.2825374165144
+972000  ekin = 2.96927883277251 |  erot = 2.36783972346085 | epot = -18.6196559725141 | etot = -13.2825374162807
+973000  ekin = 3.03160430380023 |  erot = 2.28373901071249 | epot = -18.5978807307479 | etot = -13.2825374162352
+974000  ekin = 3.08487810119919 |  erot = 2.22552920056088 | epot = -18.5929447181232 | etot = -13.2825374163631
+975000  ekin = 3.12708218363217 |  erot = 2.1927093869337 | epot = -18.6023289871792 | etot = -13.2825374166133
+976000  ekin = 3.15606698430949 |  erot = 2.18294126831253 | epot = -18.6215456695412 | etot = -13.2825374169192
+977000  ekin = 3.16994500357178 |  erot = 2.19267118206454 | epot = -18.6451536028545 | etot = -13.2825374172182
+978000  ekin = 3.16742946522118 |  erot = 2.21776877494467 | epot = -18.6677356576302 | etot = -13.2825374174643
+979000  ekin = 3.14804045998247 |  erot = 2.25406876588806 | epot = -18.6846466435015 | etot = -13.282537417631
+980000  ekin = 3.11216367723466 |  erot = 2.29776911466814 | epot = -18.6924702096109 | etot = -13.2825374177081
+981000  ekin = 3.06099215360332 |  erot = 2.34569300138965 | epot = -18.6892225726894 | etot = -13.2825374176964
+982000  ekin = 2.99639965214887 |  erot = 2.39544433518914 | epot = -18.6743814049394 | etot = -13.2825374176014
+983000  ekin = 2.92078844513084 |  erot = 2.44547840887849 | epot = -18.6488042714436 | etot = -13.2825374174343
+984000  ekin = 2.83693459670618 |  erot = 2.4950891273926 | epot = -18.6145611413098 | etot = -13.282537417211
+985000  ekin = 2.74783420133486 |  erot = 2.54430433679905 | epot = -18.5746759550876 | etot = -13.2825374169537
+986000  ekin = 2.65654532109889 |  erot = 2.59369131660279 | epot = -18.5327740543913 | etot = -13.2825374166896
+987000  ekin = 2.56602544086508 |  erot = 2.64409904101799 | epot = -18.4926618983298 | etot = -13.2825374164468
+988000  ekin = 2.47897321649663 |  erot = 2.69638105882724 | epot = -18.4578916915741 | etot = -13.2825374162503
+989000  ekin = 2.39763961716918 |  erot = 2.75059396137744 | epot = -18.4307709947858 | etot = -13.2825374162392
+990000  ekin = 2.32368779821633 |  erot = 2.80603342998527 | epot = -18.4122586443938 | etot = -13.2825374161922
+991000  ekin = 2.2582530149192 |  erot = 2.86226671787586 | epot = -18.4030571490211 | etot = -13.282537416226
+992000  ekin = 2.20187988997662 |  erot = 2.91825634939035 | epot = -18.4026736557096 | etot = -13.2825374163427
+993000  ekin = 2.15452775947043 |  erot = 2.97231721293149 | epot = -18.4093823889398 | etot = -13.2825374165378
+994000  ekin = 2.11561176914432 |  erot = 3.02214023523714 | epot = -18.4202894211813 | etot = -13.2825374167998
+995000  ekin = 2.08408161375424 |  erot = 3.06489403643897 | epot = -18.4315130673008 | etot = -13.2825374171076
+996000  ekin = 2.05854312749319 |  erot = 3.09743221500535 | epot = -18.4385127599264 | etot = -13.2825374174279
+997000  ekin = 2.03742523569505 |  erot = 3.11662356420229 | epot = -18.4365862176148 | etot = -13.2825374177175
+998000  ekin = 2.01918449064732 |  erot = 3.11978989603429 | epot = -18.42151180461 | etot = -13.2825374179284
+999000  ekin = 2.00252382621622 |  erot = 3.10518925481745 | epot = -18.390250499052 | etot = -13.2825374180184
+1000000  ekin = 1.98658902577819 |  erot = 3.07244217845672 | epot = -18.3415686221954 | etot = -13.2825374179605
+ 1000000  0.088292846   -1.1874188  0.041070751   -1.0221862 -7.1515284e-05 
+Loop time of 31.7925 on 1 procs for 1000000 steps with 16 atoms
+
+Performance: 27176.198 tau/day, 31453.933 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 28.401     | 28.401     | 28.401     |   0.0 | 89.33
+Bond    | 0.86019    | 0.86019    | 0.86019    |   0.0 |  2.71
+Neigh   | 0.00018    | 0.00018    | 0.00018    |   0.0 |  0.00
+Comm    | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.51
+Output  | 7e-06      | 7e-06      | 7e-06      |   0.0 |  0.00
+Modify  | 2.1003     | 2.1003     | 2.1003     |   0.0 |  6.61
+Other   |            | 0.2673     |            |       |  0.84
+
+Nlocal:    16 ave 16 max 16 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:    93 ave 93 max 93 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 93
+Ave neighs/atom = 5.8125
+Ave special neighs/atom = 3.75
+Neighbor list builds = 6
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:31
diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4
new file mode 100644
index 0000000000..8a3a723a1e
--- /dev/null
+++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4
@@ -0,0 +1,1174 @@
+LAMMPS (30 Oct 2019)
+variable number	equal 4
+variable ofreq	equal 1000
+variable efreq	equal 1000
+variable T      equal 0.1
+
+units lj
+
+dimension 3
+
+newton off
+
+boundary  p p p
+
+atom_style hybrid bond ellipsoid
+atom_modify sort 0 1.0
+
+# Pair interactions require lists of neighbours to be calculated
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+read_data data.duplex4
+  orthogonal box = (-20 -20 -20) to (20 20 20)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  16 atoms
+  reading velocities ...
+  16 velocities
+  16 ellipsoids
+  scanning bonds ...
+  2 = max bonds/atom
+  reading bonds ...
+  13 bonds
+  2 = max # of 1-2 neighbors
+  2 = max # of 1-3 neighbors
+  4 = max # of 1-4 neighbors
+  6 = max # of special neighbors
+  special bonds CPU = 0.000281 secs
+  read_data CPU = 0.003043 secs
+
+set atom * mass 3.1575
+  16 settings made for mass
+
+group all type 1 4
+16 atoms in group all
+
+# oxRNA2 bond interactions - FENE backbone
+bond_style oxrna2/fene
+bond_coeff * 2.0 0.25 0.761070781051
+
+# oxRNA2 pair interactions
+pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh
+
+pair_coeff * * oxrna2/excv    2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32
+pair_coeff * * oxrna2/stk     seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65
+pair_coeff * * oxrna2/stk     seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65
+pair_coeff * * oxrna2/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
+pair_coeff 1 4 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff 2 3 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff 3 4 oxrna2/hbond   seqdep 0.870439 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
+pair_coeff * * oxrna2/xstk    59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68
+pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65
+pair_coeff * * oxrna2/dh      ${T} 0.5 1.02455
+pair_coeff * * oxrna2/dh      0.1 0.5 1.02455
+
+# NVE ensemble
+#fix 1 all   nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10
+#fix 1 all   nve/dot
+fix 1 all nve/asphere
+
+timestep 1e-5
+
+#comm_style tiled
+#fix 3 all balance 10000 1.1 rcb
+
+#compute mol all chunk/atom molecule
+#compute mychunk all vcm/chunk mol
+#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector
+
+#dump pos all xyz ${ofreq} traj.${number}.xyz
+
+#compute quat all property/atom quatw quati quatj quatk
+#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4]
+#dump_modify quat sort id
+#dump_modify quat format line "%d  %13.6le  %13.6le  %13.6le  %13.6le"
+
+compute erot all erotate/asphere
+compute ekin all ke
+compute epot all pe
+variable erot equal c_erot
+variable ekin equal c_ekin
+variable epot equal c_epot
+variable etot equal c_erot+c_ekin+c_epot
+fix 5 all print ${efreq} "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+fix 5 all print 1000 "$(step)  ekin = ${ekin} |  erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes
+
+#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz
+#dump_modify out sort id
+#dump_modify out format line "%d  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f  %13.9f %13.9f %13.9f"
+
+run 1000000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.3015
+  ghost atom cutoff = 3.3015
+  binsize = 1.65075, bins = 25 25 25
+  6 neighbor lists, perpetual/occasional/extra = 6 0 0
+  (1) pair oxrna2/excv, perpetual
+      attributes: half, newton off
+      pair build: half/bin/newtoff
+      stencil: half/bin/3d/newtoff
+      bin: standard
+  (2) pair oxrna2/stk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (3) pair oxrna2/hbond, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (4) pair oxrna2/xstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (5) pair oxrna2/coaxstk, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+  (6) pair oxrna2/dh, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+0  ekin = 0 |  erot = 0 | epot = -13.282537590974 | etot = -13.282537590974
+Per MPI rank memory allocation (min/avg/max) = 7.755 | 7.937 | 8.119 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0  -0.84341458  0.013255977   -0.8301586 -2.0169485e-05 
+1000  ekin = 0.00448503054655829 |  erot = 0.00825381229599554 | epot = -13.2952764343121 | etot = -13.2825375914696
+2000  ekin = 0.0179027901180383 |  erot = 0.0327684151333158 | epot = -13.333208796773 | etot = -13.2825375915216
+3000  ekin = 0.0401478317723388 |  erot = 0.0728240143062734 | epot = -13.3955094376812 | etot = -13.2825375916026
+4000  ekin = 0.0710654348932012 |  erot = 0.127292706282676 | epot = -13.4808957328803 | etot = -13.2825375917044
+5000  ekin = 0.110480309743627 |  erot = 0.194739074279345 | epot = -13.58775697584 | etot = -13.282537591817
+6000  ekin = 0.158231230694386 |  erot = 0.273546913858364 | epot = -13.7143157364821 | etot = -13.2825375919294
+7000  ekin = 0.214206450831694 |  erot = 0.362058396900661 | epot = -13.8588024397635 | etot = -13.2825375920312
+8000  ekin = 0.27837411184999 |  erot = 0.458709556671591 | epot = -14.0196212606354 | etot = -13.2825375921138
+9000  ekin = 0.350802094030117 |  erot = 0.562145629087582 | epot = -14.1954853152897 | etot = -13.282537592172
+10000  ekin = 0.431663021447632 |  erot = 0.671302139461542 | epot = -14.3855027531133 | etot = -13.2825375922041
+11000  ekin = 0.521222365620092 |  erot = 0.785442646223518 | epot = -14.5892026040564 | etot = -13.2825375922128
+12000  ekin = 0.619810398735201 |  erot = 0.90415088836544 | epot = -14.8064988793047 | etot = -13.2825375922041
+13000  ekin = 0.727781531798581 |  erot = 1.02728222251184 | epot = -15.0376013464965 | etot = -13.2825375921861
+14000  ekin = 0.845466747659119 |  erot = 1.15488520186341 | epot = -15.2828895416906 | etot = -13.2825375921681
+15000  ekin = 0.973515286429056 |  erot = 1.28640002432427 | epot = -15.5424529041403 | etot = -13.282537593387
+16000  ekin = 1.12323013751051 |  erot = 1.4038749539854 | epot = -15.8096426839246 | etot = -13.2825375924286
+17000  ekin = 1.29769272832575 |  erot = 1.51347784068601 | epot = -16.0937081607386 | etot = -13.2825375917268
+18000  ekin = 1.48565191084472 |  erot = 1.63592970999597 | epot = -16.4041192134335 | etot = -13.2825375925929
+19000  ekin = 1.66750911163292 |  erot = 1.77940241938649 | epot = -16.7294491246356 | etot = -13.2825375936162
+20000  ekin = 1.84148924290367 |  erot = 1.93695511183614 | epot = -17.0609819484045 | etot = -13.2825375936647
+21000  ekin = 2.02307741366106 |  erot = 2.09844265792887 | epot = -17.4040576653927 | etot = -13.2825375938028
+22000  ekin = 2.21183606977167 |  erot = 2.26260708947227 | epot = -17.7569807531574 | etot = -13.2825375939135
+23000  ekin = 2.40735468792923 |  erot = 2.42817202047232 | epot = -18.1180643024984 | etot = -13.2825375940969
+24000  ekin = 2.60896890448811 |  erot = 2.59357882573777 | epot = -18.4850853245068 | etot = -13.2825375942809
+25000  ekin = 2.815801354773 |  erot = 2.75706655666979 | epot = -18.8554055059558 | etot = -13.282537594513
+26000  ekin = 3.02680083558447 |  erot = 2.91667946897181 | epot = -19.2260178993261 | etot = -13.2825375947698
+27000  ekin = 3.24067707260278 |  erot = 3.07027299756425 | epot = -19.5934876652165 | etot = -13.2825375950495
+28000  ekin = 3.45601412953551 |  erot = 3.21560615187967 | epot = -19.9541578767284 | etot = -13.2825375953133
+29000  ekin = 3.67136830813179 |  erot = 3.35037905822876 | epot = -20.3042849619982 | etot = -13.2825375956377
+30000  ekin = 3.88476027224393 |  erot = 3.47208481891771 | epot = -20.6393826871844 | etot = -13.2825375960227
+31000  ekin = 4.09387957878907 |  erot = 3.57821385031972 | epot = -20.9546310254505 | etot = -13.2825375963417
+32000  ekin = 4.2966218534583 |  erot = 3.6664860653108 | epot = -21.2456455154184 | etot = -13.2825375966493
+33000  ekin = 4.49089153394099 |  erot = 3.73482555362516 | epot = -21.5082546845017 | etot = -13.2825375969356
+34000  ekin = 4.67464118182325 |  erot = 3.78142516888949 | epot = -21.7386039479011 | etot = -13.2825375971883
+35000  ekin = 4.84586411782109 |  erot = 3.80480460777856 | epot = -21.9332063229965 | etot = -13.2825375973968
+36000  ekin = 5.0027094048744 |  erot = 3.80394535032719 | epot = -22.0891923527598 | etot = -13.2825375975582
+37000  ekin = 5.14355281474345 |  erot = 3.77833709530338 | epot = -22.2044275077127 | etot = -13.2825375976659
+38000  ekin = 5.26699752588952 |  erot = 3.72801268545681 | epot = -22.2775478090603 | etot = -13.282537597714
+39000  ekin = 5.37191151713971 |  erot = 3.65359747923658 | epot = -22.3080465940747 | etot = -13.2825375976984
+40000  ekin = 5.45746010972539 |  erot = 3.55633701588603 | epot = -22.2963347232318 | etot = -13.2825375976204
+41000  ekin = 5.52312188621432 |  erot = 3.43809872369872 | epot = -22.2437582073857 | etot = -13.2825375974727
+42000  ekin = 5.56872044212123 |  erot = 3.3013527933319 | epot = -22.1526108327172 | etot = -13.2825375972641
+43000  ekin = 5.59443660083054 |  erot = 3.14910305123766 | epot = -22.0260772490709 | etot = -13.2825375970027
+44000  ekin = 5.60078634437832 |  erot = 2.98477133565166 | epot = -21.8680952767313 | etot = -13.2825375967014
+45000  ekin = 5.58859564323475 |  erot = 2.81204277265363 | epot = -21.6831760122637 | etot = -13.2825375963753
+46000  ekin = 5.55896198288938 |  erot = 2.6346956216755 | epot = -21.4761952006028 | etot = -13.2825375960379
+47000  ekin = 5.51320424222089 |  erot = 2.45646420183095 | epot = -21.2522060397504 | etot = -13.2825375956985
+48000  ekin = 5.45280176988658 |  erot = 2.28095947573165 | epot = -21.0162988409789 | etot = -13.2825375953606
+49000  ekin = 5.37933239946777 |  erot = 2.11161440403301 | epot = -20.7734843985466 | etot = -13.2825375950459
+50000  ekin = 5.29440598595322 |  erot = 1.95156309993227 | epot = -20.5285066806364 | etot = -13.2825375947509
+51000  ekin = 5.19960275040365 |  erot = 1.80366343983081 | epot = -20.2858037847169 | etot = -13.2825375944825
+52000  ekin = 5.09244091535893 |  erot = 1.66034071449528 | epot = -20.0353192196147 | etot = -13.2825375897605
+53000  ekin = 5.00219098599359 |  erot = 1.54003539006203 | epot = -19.8247639698989 | etot = -13.2825375938433
+54000  ekin = 4.9005832952689 |  erot = 1.45132465506065 | epot = -19.6344455614694 | etot = -13.2825376111398
+55000  ekin = 4.70838087935279 |  erot = 1.38368494594859 | epot = -19.374603433669 | etot = -13.2825376083676
+56000  ekin = 4.44064498303654 |  erot = 1.42525549496225 | epot = -19.1484380668512 | etot = -13.2825375888524
+57000  ekin = 4.28012764787381 |  erot = 1.59067222265449 | epot = -19.1533374833608 | etot = -13.2825376128325
+58000  ekin = 4.17606446205197 |  erot = 1.69269591419354 | epot = -19.1512979674153 | etot = -13.2825375911698
+59000  ekin = 4.06748012934537 |  erot = 1.75788112721229 | epot = -19.107898847714 | etot = -13.2825375911564
+60000  ekin = 3.95448823476477 |  erot = 1.84391663061692 | epot = -19.0809424565338 | etot = -13.2825375911521
+61000  ekin = 3.83840387031379 |  erot = 1.95003019237122 | epot = -19.0709716537089 | etot = -13.2825375910239
+62000  ekin = 3.72130809963139 |  erot = 2.0750170389528 | epot = -19.0788627296236 | etot = -13.2825375910394
+63000  ekin = 3.60440089033071 |  erot = 2.21773397929691 | epot = -19.1046724606766 | etot = -13.282537591049
+64000  ekin = 3.4889862142993 |  erot = 2.37695650761868 | epot = -19.148480312971 | etot = -13.282537591053
+65000  ekin = 3.37647880025376 |  erot = 2.55140907448341 | epot = -19.2104254657956 | etot = -13.2825375910584
+66000  ekin = 3.26833067403449 |  erot = 2.73974236804954 | epot = -19.2906106331586 | etot = -13.2825375910746
+67000  ekin = 3.16594788215649 |  erot = 2.94047174698095 | epot = -19.388957220252 | etot = -13.2825375911146
+68000  ekin = 3.0706053161234 |  erot = 3.15188029478479 | epot = -19.5050232021006 | etot = -13.2825375911924
+69000  ekin = 2.98334905059876 |  erot = 3.37190853325425 | epot = -19.6377951751748 | etot = -13.2825375913218
+70000  ekin = 2.90492955397934 |  erot = 3.59802295152821 | epot = -19.7854900970212 | etot = -13.2825375915136
+71000  ekin = 2.8357237632926 |  erot = 3.82715608397267 | epot = -19.9454174390302 | etot = -13.282537591765
+72000  ekin = 2.77568510799032 |  erot = 4.05569348668108 | epot = -20.1139161867756 | etot = -13.2825375921042
+73000  ekin = 2.72437405649554 |  erot = 4.27929863267833 | epot = -20.2862102816544 | etot = -13.2825375924805
+74000  ekin = 2.68098943200971 |  erot = 4.49340310246777 | epot = -20.4569301273593 | etot = -13.2825375928818
+75000  ekin = 2.64445309406174 |  erot = 4.69339307185924 | epot = -20.6203837591928 | etot = -13.2825375932718
+76000  ekin = 2.6135541520603 |  erot = 4.87501053155987 | epot = -20.7711022772319 | etot = -13.2825375936117
+77000  ekin = 2.58710084062325 |  erot = 5.03478939171986 | epot = -20.9044278262174 | etot = -13.2825375938743
+78000  ekin = 2.56403853914047 |  erot = 5.17029283960992 | epot = -21.0168689727791 | etot = -13.2825375940288
+79000  ekin = 2.54361120788205 |  erot = 5.28037161018718 | epot = -21.1065204121483 | etot = -13.2825375940791
+80000  ekin = 2.52540527324235 |  erot = 5.36512720853055 | epot = -21.1730700758027 | etot = -13.2825375940298
+81000  ekin = 2.50929384303282 |  erot = 5.42576598242984 | epot = -21.2175974194024 | etot = -13.2825375939398
+82000  ekin = 2.49524917644569 |  erot = 5.46414530531101 | epot = -21.2419320755729 | etot = -13.2825375938162
+83000  ekin = 2.48334269593095 |  erot = 5.4824203292205 | epot = -21.2483006188452 | etot = -13.2825375936938
+84000  ekin = 2.47365997802566 |  erot = 5.48271691205612 | epot = -21.2389144836699 | etot = -13.2825375935881
+85000  ekin = 2.46626808184741 |  erot = 5.46691083839012 | epot = -21.2157165137403 | etot = -13.2825375935028
+86000  ekin = 2.46123154184209 |  erot = 5.43653398177587 | epot = -21.1803031170847 | etot = -13.2825375934667
+87000  ekin = 2.45852093879021 |  erot = 5.39265692383558 | epot = -21.1337154560128 | etot = -13.282537593387
+88000  ekin = 2.45840646060141 |  erot = 5.33627030736318 | epot = -21.0772143612568 | etot = -13.2825375932922
+89000  ekin = 2.46146480126854 |  erot = 5.26838646846911 | epot = -21.012388863175 | etot = -13.2825375934373
+90000  ekin = 2.46773177835907 |  erot = 5.18930366181577 | epot = -20.9395730335201 | etot = -13.2825375933453
+91000  ekin = 2.47726011905689 |  erot = 5.09951749277907 | epot = -20.8593152050603 | etot = -13.2825375932243
+92000  ekin = 2.4907426196288 |  erot = 5.00022791911722 | epot = -20.7735081318261 | etot = -13.2825375930801
+93000  ekin = 2.50902833057334 |  erot = 4.89281259013229 | epot = -20.6843785136299 | etot = -13.2825375929243
+94000  ekin = 2.53301288183049 |  erot = 4.77876912035663 | epot = -20.5943195949551 | etot = -13.282537592768
+95000  ekin = 2.56354598704884 |  erot = 4.6596420581637 | epot = -20.5057256378358 | etot = -13.2825375926232
+96000  ekin = 2.60133194738592 |  erot = 4.53693642149458 | epot = -20.4208059613811 | etot = -13.2825375925006
+97000  ekin = 2.6468471253709 |  erot = 4.41204173729102 | epot = -20.341426455067 | etot = -13.2825375924051
+98000  ekin = 2.70029551800313 |  erot = 4.28619503995253 | epot = -20.2690281502933 | etot = -13.2825375923376
+99000  ekin = 2.76159183076374 |  erot = 4.1604816375425 | epot = -20.2046110606011 | etot = -13.2825375922949
+100000  ekin = 2.83036874776577 |  erot = 4.0358752301046 | epot = -20.1487815701413 | etot = -13.2825375922709
+101000  ekin = 2.90599845693998 |  erot = 3.9133007754067 | epot = -20.101836824607 | etot = -13.2825375922603
+102000  ekin = 2.98761606367611 |  erot = 3.79369343963891 | epot = -20.0638470955759 | etot = -13.2825375922608
+103000  ekin = 3.07413620026815 |  erot = 3.67802597580122 | epot = -20.0346997683425 | etot = -13.2825375922731
+104000  ekin = 3.16426099663664 |  erot = 3.5672897363664 | epot = -20.0140883253055 | etot = -13.2825375923024
+105000  ekin = 3.25648344622817 |  erot = 3.46242766269347 | epot = -20.0014487012771 | etot = -13.2825375923554
+106000  ekin = 3.34909407537385 |  erot = 3.36423261094233 | epot = -19.995864278755 | etot = -13.2825375924388
+107000  ekin = 3.44019930697686 |  erot = 3.27323316283083 | epot = -19.9959700623653 | etot = -13.2825375925576
+108000  ekin = 3.52775814523643 |  erot = 3.18959025645848 | epot = -19.9998859944077 | etot = -13.2825375927128
+109000  ekin = 3.6096400910426 |  erot = 3.11302339299944 | epot = -20.005201076944 | etot = -13.282537592902
+110000  ekin = 3.6837038852456 |  erot = 3.04277828887611 | epot = -20.0090197672392 | etot = -13.2825375931175
+111000  ekin = 3.74789440567239 |  erot = 2.97764201100065 | epot = -20.008074010021 | etot = -13.2825375933479
+112000  ekin = 3.80035415830488 |  erot = 2.91600823448545 | epot = -19.998899986368 | etot = -13.2825375935777
+113000  ekin = 3.83954489146462 |  erot = 2.8559933088985 | epot = -19.9780757941509 | etot = -13.2825375937878
+114000  ekin = 3.86437452036879 |  erot = 2.79560177874322 | epot = -19.9425138930679 | etot = -13.2825375939559
+115000  ekin = 3.87432139555512 |  erot = 2.7329343736022 | epot = -19.8897933632162 | etot = -13.2825375940589
+116000  ekin = 3.86954570193501 |  erot = 2.66642221950647 | epot = -19.8185055155167 | etot = -13.2825375940752
+117000  ekin = 3.85097050791437 |  erot = 2.59505981730791 | epot = -19.7285679191994 | etot = -13.2825375939772
+118000  ekin = 3.82031843896425 |  erot = 2.5186641606976 | epot = -19.6215201934443 | etot = -13.2825375937824
+119000  ekin = 3.78008379969966 |  erot = 2.43788144963801 | epot = -19.5005028428247 | etot = -13.282537593487
+120000  ekin = 3.73339325084474 |  erot = 2.35417060362146 | epot = -19.3701014475778 | etot = -13.2825375931116
+121000  ekin = 3.68379362023552 |  erot = 2.26974086129434 | epot = -19.2360720742189 | etot = -13.282537592689
+122000  ekin = 3.63497633455493 |  erot = 2.187331073511 | epot = -19.1048450003246 | etot = -13.2825375922586
+123000  ekin = 3.59047168903083 |  erot = 2.10992442969239 | epot = -18.9829337105828 | etot = -13.2825375918596
+124000  ekin = 3.55336069064751 |  erot = 2.04044947797503 | epot = -18.8763477601473 | etot = -13.2825375915248
+125000  ekin = 3.52605275648501 |  erot = 1.98151529341901 | epot = -18.7901056411792 | etot = -13.2825375912752
+126000  ekin = 3.51088386083619 |  erot = 1.93492307727733 | epot = -18.7283445290526 | etot = -13.2825375909391
+127000  ekin = 3.51016542665117 |  erot = 1.90135594382251 | epot = -18.6940589614207 | etot = -13.282537590947
+128000  ekin = 3.52366007691443 |  erot = 1.88146923500183 | epot = -18.6876669021169 | etot = -13.2825375902006
+129000  ekin = 3.52804447870926 |  erot = 1.87939379818771 | epot = -18.6899759099317 | etot = -13.2825376330347
+130000  ekin = 3.3912172753683 |  erot = 1.9537535440301 | epot = -18.6275084102333 | etot = -13.2825375908349
+131000  ekin = 3.51597185423426 |  erot = 2.06600773707507 | epot = -18.8645172230942 | etot = -13.2825376317848
+132000  ekin = 3.65680948155317 |  erot = 2.09675964820366 | epot = -19.0361067214645 | etot = -13.2825375917077
+133000  ekin = 3.7826089844419 |  erot = 2.11778864665351 | epot = -19.1829352240661 | etot = -13.2825375929707
+134000  ekin = 3.90291219401812 |  erot = 2.13993246768579 | epot = -19.3253822549305 | etot = -13.2825375932266
+135000  ekin = 4.01307253292161 |  erot = 2.16317596346837 | epot = -19.4587860898094 | etot = -13.2825375934194
+136000  ekin = 4.10942813981098 |  erot = 2.18779054238556 | epot = -19.5797562757542 | etot = -13.2825375935576
+137000  ekin = 4.18918244084745 |  erot = 2.21413018926333 | epot = -19.6858502237394 | etot = -13.2825375936286
+138000  ekin = 4.2505518072554 |  erot = 2.24252417705063 | epot = -19.7756135779478 | etot = -13.2825375936417
+139000  ekin = 4.29264193993074 |  erot = 2.27334414892585 | epot = -19.8485236824507 | etot = -13.2825375935941
+140000  ekin = 4.3154298106947 |  erot = 2.30704736065629 | epot = -19.9050147648385 | etot = -13.2825375934876
+141000  ekin = 4.31969657449578 |  erot = 2.34420108979774 | epot = -19.9464352576252 | etot = -13.2825375933317
+142000  ekin = 4.30689625825177 |  erot = 2.38546661972142 | epot = -19.9749004711159 | etot = -13.2825375931427
+143000  ekin = 4.27897643633862 |  erot = 2.43154322469966 | epot = -19.9930572539773 | etot = -13.282537592939
+144000  ekin = 4.23817759048806 |  erot = 2.48305254316461 | epot = -20.0037677263992 | etot = -13.2825375927466
+145000  ekin = 4.18683687366753 |  erot = 2.54040585524244 | epot = -20.009780321492 | etot = -13.2825375925821
+146000  ekin = 4.12722437776044 |  erot = 2.60369949546926 | epot = -20.0134614656893 | etot = -13.2825375924596
+147000  ekin = 4.06142641942185 |  erot = 2.67262771534978 | epot = -20.0165917271585 | etot = -13.2825375923869
+148000  ekin = 3.99128035690908 |  erot = 2.74643868481997 | epot = -20.020256634094 | etot = -13.282537592365
+149000  ekin = 3.91835859675011 |  erot = 2.82393987441806 | epot = -20.0248360635573 | etot = -13.2825375923891
+150000  ekin = 3.84399502540833 |  erot = 2.90355368904256 | epot = -20.0300863068997 | etot = -13.2825375924488
+151000  ekin = 3.76934462696621 |  erot = 2.98342057410539 | epot = -20.0353027936016 | etot = -13.28253759253
+152000  ekin = 3.69546503896268 |  erot = 3.06154297168208 | epot = -20.0395456032601 | etot = -13.2825375926153
+153000  ekin = 3.62340677772804 |  erot = 3.13595781467784 | epot = -20.0419021850934 | etot = -13.2825375926875
+154000  ekin = 3.55429442921638 |  erot = 3.20491770297356 | epot = -20.0417497249215 | etot = -13.2825375927316
+155000  ekin = 3.48935808553542 |  erot = 3.267033764948 | epot = -20.0389294432276 | etot = -13.2825375927442
+156000  ekin = 3.42995719397451 |  erot = 3.32146386703958 | epot = -20.0339586537004 | etot = -13.2825375926863
+157000  ekin = 3.37758377439308 |  erot = 3.3680769357291 | epot = -20.0281983027503 | etot = -13.2825375926282
+158000  ekin = 3.32977839475207 |  erot = 3.40502394976649 | epot = -20.0173399361884 | etot = -13.2825375916698
+159000  ekin = 3.28790229188182 |  erot = 3.43232801111001 | epot = -20.0027678906269 | etot = -13.2825375876351
+160000  ekin = 3.28279951728226 |  erot = 3.4645745488256 | epot = -20.0299116571476 | etot = -13.2825375910398
+161000  ekin = 3.29006841785755 |  erot = 3.48756894666592 | epot = -20.060174952488 | etot = -13.2825375879645
+162000  ekin = 3.30320279764929 |  erot = 3.5006454181618 | epot = -20.0863858038415 | etot = -13.2825375880305
+163000  ekin = 3.3268044536015 |  erot = 3.5070397924055 | epot = -20.1163818341639 | etot = -13.2825375881569
+164000  ekin = 3.35978204864461 |  erot = 3.50639799900104 | epot = -20.1487176359757 | etot = -13.2825375883301
+165000  ekin = 3.40052448161875 |  erot = 3.49807859199056 | epot = -20.181140662133 | etot = -13.2825375885237
+166000  ekin = 3.44710440323471 |  erot = 3.48135096319333 | epot = -20.2109929551299 | etot = -13.2825375887019
+167000  ekin = 3.49756483136592 |  erot = 3.45565303648324 | epot = -20.2357554566773 | etot = -13.2825375888282
+168000  ekin = 3.55023572858368 |  erot = 3.42084325030349 | epot = -20.2536165677586 | etot = -13.2825375888714
+169000  ekin = 3.60406985696714 |  erot = 3.37750569995069 | epot = -20.2641131456955 | etot = -13.2825375887777
+170000  ekin = 3.41798406778751 |  erot = 3.07782048145922 | epot = -19.778342066862 | etot = -13.2825375176153
+171000  ekin = 3.24552871157498 |  erot = 2.73637390316101 | epot = -19.2644400103033 | etot = -13.2825373955674
+172000  ekin = 3.78367855050775 |  erot = 3.07274537488996 | epot = -20.1389614956815 | etot = -13.2825375702838
+173000  ekin = 4.03457273059295 |  erot = 3.18336469108423 | epot = -20.5004749222008 | etot = -13.2825375005236
+174000  ekin = 4.14002439985893 |  erot = 3.16763893899956 | epot = -20.5902008391742 | etot = -13.2825375003158
+175000  ekin = 4.24061478727453 |  erot = 3.15086312051272 | epot = -20.6740154078936 | etot = -13.2825375001064
+176000  ekin = 4.33750550891526 |  erot = 3.13552610061259 | epot = -20.7555691095042 | etot = -13.2825374999763
+177000  ekin = 4.43118634626137 |  erot = 3.12342668205163 | epot = -20.8371505282951 | etot = -13.2825374999821
+178000  ekin = 4.52112038535783 |  erot = 3.11516996838801 | epot = -20.9188278538849 | etot = -13.282537500139
+179000  ekin = 4.60569122910417 |  erot = 3.10997891303252 | epot = -20.998207642551 | etot = -13.2825375004143
+180000  ekin = 4.68248742105047 |  erot = 3.1058753404107 | epot = -21.0709002621979 | etot = -13.2825375007368
+181000  ekin = 4.74885008880596 |  erot = 3.10016969122731 | epot = -21.1315572810529 | etot = -13.2825375010196
+182000  ekin = 4.8025200424072 |  erot = 3.09010778323257 | epot = -21.1751653268254 | etot = -13.2825375011856
+183000  ekin = 4.84185836209202 |  erot = 3.07355401450771 | epot = -21.1979498780484 | etot = -13.2825375014487
+184000  ekin = 4.86305938218088 |  erot = 3.04972947015888 | epot = -21.1953263537842 | etot = -13.2825375014444
+185000  ekin = 4.86484048379678 |  erot = 3.01830532387275 | epot = -21.1656833089538 | etot = -13.2825375012843
+186000  ekin = 4.84781115921716 |  erot = 2.97987576046156 | epot = -21.1102244206809 | etot = -13.2825375010021
+187000  ekin = 4.81357764335378 |  erot = 2.93597501879657 | epot = -21.0320901627985 | etot = -13.2825375006482
+188000  ekin = 4.76439584097053 |  erot = 2.8887503176224 | epot = -20.9356836588659 | etot = -13.282537500273
+189000  ekin = 4.70282021343345 |  erot = 2.84056846871519 | epot = -20.8259261820667 | etot = -13.282537499918
+190000  ekin = 4.63141632940784 |  erot = 2.79367442377921 | epot = -20.7076282527974 | etot = -13.2825374996104
+191000  ekin = 4.55257205219614 |  erot = 2.74995133907631 | epot = -20.5850608906324 | etot = -13.28253749936
+192000  ekin = 4.4684144513739 |  erot = 2.71080835143519 | epot = -20.461760301973 | etot = -13.2825374991639
+193000  ekin = 4.38080987485654 |  erot = 2.67717312167521 | epot = -20.3405204955454 | etot = -13.2825374990136
+194000  ekin = 4.29140314493119 |  erot = 2.64952891334815 | epot = -20.223469557183 | etot = -13.2825374989037
+195000  ekin = 4.20164846020117 |  erot = 2.62793199519477 | epot = -20.1121179542326 | etot = -13.2825374988367
+196000  ekin = 4.11279973688578 |  erot = 2.61197297306555 | epot = -20.0073102087732 | etot = -13.2825374988219
+197000  ekin = 4.02585897192346 |  erot = 2.6006960732789 | epot = -19.9090925440713 | etot = -13.2825374988689
+198000  ekin = 3.94151021740631 |  erot = 2.59254113732279 | epot = -19.8165888537068 | etot = -13.2825374989777
+199000  ekin = 3.8600892057151 |  erot = 2.58539978552207 | epot = -19.7280264903664 | etot = -13.2825374991292
+200000  ekin = 3.78163650515432 |  erot = 2.57685633277492 | epot = -19.641030337214 | etot = -13.2825374992847
+201000  ekin = 3.70604145366902 |  erot = 2.56461316993936 | epot = -19.5531921230034 | etot = -13.2825374993951
+202000  ekin = 3.63323784111755 |  erot = 2.54700321074615 | epot = -19.4627785512822 | etot = -13.2825374994185
+203000  ekin = 3.56337600429993 |  erot = 2.52342549129483 | epot = -19.3693389949304 | etot = -13.2825374993357
+204000  ekin = 3.49690618989434 |  erot = 2.49455276327548 | epot = -19.2739964523247 | etot = -13.2825374991549
+205000  ekin = 3.4345533876734 |  erot = 2.46224574346295 | epot = -19.1793366300441 | etot = -13.2825374989078
+206000  ekin = 3.37721205721461 |  erot = 2.42921548153362 | epot = -19.0889650373856 | etot = -13.2825374986374
+207000  ekin = 3.32580575275846 |  erot = 2.39854397251164 | epot = -19.0068872236569 | etot = -13.2825374983868
+208000  ekin = 3.28114891016592 |  erot = 2.3731881465479 | epot = -18.9368745549049 | etot = -13.2825374981911
+209000  ekin = 3.24383236357031 |  erot = 2.35556506548857 | epot = -18.881934927133 | etot = -13.2825374980741
+210000  ekin = 3.21413821976384 |  erot = 2.34727297364657 | epot = -18.8439486914573 | etot = -13.2825374980469
+211000  ekin = 3.1919920439607 |  erot = 2.34895966766535 | epot = -18.8234892097349 | etot = -13.2825374981088
+212000  ekin = 3.17695628121283 |  erot = 2.36032147203272 | epot = -18.8198152514957 | etot = -13.2825374982501
+213000  ekin = 3.16826455951627 |  erot = 2.3802017195472 | epot = -18.8310037775173 | etot = -13.2825374984538
+214000  ekin = 3.16489343854745 |  erot = 2.40676052174862 | epot = -18.8541914589943 | etot = -13.2825374986982
+215000  ekin = 3.16566474352266 |  erot = 2.43769738040411 | epot = -18.8858996228842 | etot = -13.2825374989574
+216000  ekin = 3.16936807503371 |  erot = 2.47051711067938 | epot = -18.922422684916 | etot = -13.2825374992029
+217000  ekin = 3.16266988026928 |  erot = 2.47868467133945 | epot = -18.9238920507811 | etot = -13.2825374991723
+218000  ekin = 3.17835235865462 |  erot = 2.45704329444748 | epot = -18.9179331413782 | etot = -13.2825374882761
+219000  ekin = 3.26524817202182 |  erot = 2.48120766962804 | epot = -19.0289933444494 | etot = -13.2825375027995
+220000  ekin = 3.3108366379572 |  erot = 2.50602061547593 | epot = -19.0993947418604 | etot = -13.2825374884273
+221000  ekin = 3.33748530919814 |  erot = 2.52276996124463 | epot = -19.1427927588605 | etot = -13.2825374884177
+222000  ekin = 3.36243211589585 |  erot = 2.53668587910087 | epot = -19.1816554833759 | etot = -13.2825374883791
+223000  ekin = 3.38541896904289 |  erot = 2.54888617169885 | epot = -19.2168426290795 | etot = -13.2825374883378
+224000  ekin = 3.40625812508042 |  erot = 2.56049920868685 | epot = -19.2492948220808 | etot = -13.2825374883136
+225000  ekin = 3.42484722909655 |  erot = 2.57234499865789 | epot = -19.2797297160694 | etot = -13.2825374883149
+226000  ekin = 3.44121067431426 |  erot = 2.5847203663376 | epot = -19.3084685289965 | etot = -13.2825374883446
+227000  ekin = 3.45552721377372 |  erot = 2.59730386680816 | epot = -19.3353685689828 | etot = -13.2825374884009
+228000  ekin = 3.46810974282108 |  erot = 2.60916931207508 | epot = -19.3598165433769 | etot = -13.2825374884807
+229000  ekin = 3.47932676313057 |  erot = 2.61888809507148 | epot = -19.3807523467825 | etot = -13.2825374885804
+230000  ekin = 3.48948003513572 |  erot = 2.62469570471801 | epot = -19.3967132285493 | etot = -13.2825374886956
+231000  ekin = 3.49867242979287 |  erot = 2.62469374220123 | epot = -19.4059036608136 | etot = -13.2825374888195
+232000  ekin = 3.50671171842553 |  erot = 2.61706130327851 | epot = -19.4063105106456 | etot = -13.2825374889415
+233000  ekin = 3.51309701132019 |  erot = 2.60026316425614 | epot = -19.3958976646192 | etot = -13.2825374890429
+234000  ekin = 3.51712117494225 |  erot = 2.57326085610047 | epot = -19.3729195201389 | etot = -13.2825374890961
+235000  ekin = 3.51809173982046 |  erot = 2.53573892922922 | epot = -19.336368158117 | etot = -13.2825374890673
+236000  ekin = 3.51562949139228 |  erot = 2.48833922691179 | epot = -19.2865062072283 | etot = -13.2825374889242
+237000  ekin = 3.50996386129181 |  erot = 2.43285732073755 | epot = -19.2253586706778 | etot = -13.2825374886484
+238000  ekin = 3.50212794781223 |  erot = 2.37232394343651 | epot = -19.1569893794947 | etot = -13.2825374882459
+239000  ekin = 3.49397580570105 |  erot = 2.3108975006263 | epot = -19.0874107940784 | etot = -13.282537487751
+240000  ekin = 3.48799489984471 |  erot = 2.25353771706539 | epot = -19.0240701041317 | etot = -13.2825374872216
+241000  ekin = 3.48694744152127 |  erot = 2.20549386842306 | epot = -18.9749787966723 | etot = -13.2825374867279
+242000  ekin = 3.4934176974057 |  erot = 2.17169223103266 | epot = -18.947647414778 | etot = -13.2825374863397
+243000  ekin = 3.50935803683896 |  erot = 2.15612557817141 | epot = -18.9480211011254 | etot = -13.282537486115
+244000  ekin = 3.53571412219025 |  erot = 2.16133426987283 | epot = -18.9795858781565 | etot = -13.2825374860934
+245000  ekin = 3.57218201231882 |  erot = 2.18803987534321 | epot = -19.0427593739541 | etot = -13.2825374862921
+246000  ekin = 3.61712090977394 |  erot = 2.23496626996872 | epot = -19.1346246664479 | etot = -13.2825374867053
+247000  ekin = 3.66762313707291 |  erot = 2.29886938892395 | epot = -19.2490300132999 | etot = -13.282537487303
+248000  ekin = 3.71973304097767 |  erot = 2.37479253662205 | epot = -19.3770630656317 | etot = -13.282537488032
+249000  ekin = 3.76879884759244 |  erot = 2.45655776432051 | epot = -19.5078941007293 | etot = -13.2825374888163
+250000  ekin = 3.80993596354176 |  erot = 2.5374803002976 | epot = -19.6299537534029 | etot = -13.2825374895636
+251000  ekin = 3.83856187827227 |  erot = 2.6112453760505 | epot = -19.7323447444996 | etot = -13.2825374901768
+252000  ekin = 3.85094160348931 |  erot = 2.67282602420732 | epot = -19.8063051182674 | etot = -13.2825374905708
+253000  ekin = 3.84466267221602 |  erot = 2.71927370140011 | epot = -19.8464738643058 | etot = -13.2825374906897
+254000  ekin = 3.81895334833917 |  erot = 2.75020964906172 | epot = -19.8517004879211 | etot = -13.2825374905202
+255000  ekin = 3.77477712370886 |  erot = 2.76789565653784 | epot = -19.8252102703423 | etot = -13.2825374900956
+256000  ekin = 3.71467746908689 |  erot = 2.7768542145932 | epot = -19.7740691731695 | etot = -13.2825374894894
+257000  ekin = 3.64239785971663 |  erot = 2.78310854270393 | epot = -19.7080438912214 | etot = -13.2825374888008
+258000  ekin = 3.56234912667125 |  erot = 2.79319020432275 | epot = -19.6380768191301 | etot = -13.2825374881361
+259000  ekin = 3.47902170398649 |  erot = 2.81309489223277 | epot = -19.5746540838101 | etot = -13.2825374875908
+260000  ekin = 3.39644765746229 |  erot = 2.84735592157313 | epot = -19.5263410662708 | etot = -13.2825374872354
+261000  ekin = 3.31779785755677 |  erot = 2.89836390677638 | epot = -19.4986992514409 | etot = -13.2825374871077
+262000  ekin = 3.24516405277705 |  erot = 2.96601202360051 | epot = -19.4937135635853 | etot = -13.2825374872077
+263000  ekin = 3.179546945306 |  erot = 3.04771661067476 | epot = -19.5098010434848 | etot = -13.2825374875041
+264000  ekin = 3.12100159498149 |  erot = 3.13875568824824 | epot = -19.5422947711671 | etot = -13.2825374879374
+265000  ekin = 3.06890996951173 |  erot = 3.23291804297549 | epot = -19.5843655009186 | etot = -13.2825374884314
+266000  ekin = 3.02230555156918 |  erot = 3.3233525253047 | epot = -19.6281955657826 | etot = -13.2825374889087
+267000  ekin = 2.98016989218907 |  erot = 3.40345614747432 | epot = -19.6661635289706 | etot = -13.2825374893072
+268000  ekin = 2.94163501488653 |  erot = 3.46763177350614 | epot = -19.6918042779846 | etot = -13.2825374895919
+269000  ekin = 2.90604069318559 |  erot = 3.5117562623884 | epot = -19.7003344453572 | etot = -13.2825374897832
+270000  ekin = 2.87284037255953 |  erot = 3.53329819601925 | epot = -19.688676058427 | etot = -13.2825374898482
+271000  ekin = 2.8415668881788 |  erot = 3.53141495904858 | epot = -19.6555193370572 | etot = -13.2825374898299
+272000  ekin = 2.81169493920591 |  erot = 3.50673144119824 | epot = -19.6009638701438 | etot = -13.2825374897396
+273000  ekin = 2.78262532285067 |  erot = 3.46115906465187 | epot = -19.5263218770816 | etot = -13.282537489579
+274000  ekin = 2.75380981305629 |  erot = 3.39781487150763 | epot = -19.4341621738888 | etot = -13.2825374893249
+275000  ekin = 2.7249735792436 |  erot = 3.32097131771962 | epot = -19.3284823859411 | etot = -13.2825374889778
+276000  ekin = 2.6963100293489 |  erot = 3.23585259467393 | epot = -19.2147001125781 | etot = -13.2825374885553
+277000  ekin = 2.66855210196835 |  erot = 3.14826501869141 | epot = -19.0993546087612 | etot = -13.2825374881014
+278000  ekin = 2.64286719085315 |  erot = 3.06403640806022 | epot = -18.9894410865903 | etot = -13.282537487677
+279000  ekin = 2.62061028223249 |  erot = 2.98836162249181 | epot = -18.8915093920665 | etot = -13.2825374873422
+280000  ekin = 2.60303022005452 |  erot = 2.92520891289514 | epot = -18.810776620089 | etot = -13.2825374871393
+281000  ekin = 2.59103448458187 |  erot = 2.87693253510413 | epot = -18.7505045067671 | etot = -13.2825374870811
+282000  ekin = 2.58508390620669 |  erot = 2.84417540765184 | epot = -18.7117968010092 | etot = -13.2825374871506
+283000  ekin = 2.58523135936813 |  erot = 2.82606103956109 | epot = -18.6938298862392 | etot = -13.2825374873099
+284000  ekin = 2.59126091870129 |  erot = 2.82059473157291 | epot = -18.6943931377889 | etot = -13.2825374875147
+285000  ekin = 2.60284631077899 |  erot = 2.82514472712939 | epot = -18.7105285256372 | etot = -13.2825374877289
+286000  ekin = 2.61964775974011 |  erot = 2.83687342635554 | epot = -18.7390586740297 | etot = -13.2825374879341
+287000  ekin = 2.6416789431732 |  erot = 2.85285066093716 | epot = -18.7770670922847 | etot = -13.2825374881743
+288000  ekin = 2.6687167813734 |  erot = 2.8702293010975 | epot = -18.8214835708707 | etot = -13.2825374883998
+289000  ekin = 2.69931643718338 |  erot = 2.88698660757789 | epot = -18.8688405333582 | etot = -13.282537488597
+290000  ekin = 2.73194963658688 |  erot = 2.90163654912622 | epot = -18.9161236744781 | etot = -13.282537488765
+291000  ekin = 2.76502957907631 |  erot = 2.91324911168519 | epot = -18.9608161796562 | etot = -13.2825374888947
+292000  ekin = 2.79700561900786 |  erot = 2.92149576190804 | epot = -19.0010388698871 | etot = -13.2825374889712
+293000  ekin = 2.82654239554868 |  erot = 2.92669002283791 | epot = -19.0357699073648 | etot = -13.2825374889783
+294000  ekin = 2.85272969462551 |  erot = 2.92951972788748 | epot = -19.064786911459 | etot = -13.282537488946
+295000  ekin = 2.87508597590273 |  erot = 2.9311082644752 | epot = -19.0887317291887 | etot = -13.2825374888108
+296000  ekin = 2.8937804752686 |  erot = 2.93349300132756 | epot = -19.1098109651871 | etot = -13.2825374885909
+297000  ekin = 2.90976516785128 |  erot = 2.93912517174271 | epot = -19.1314278279134 | etot = -13.2825374883194
+298000  ekin = 2.92469477926885 |  erot = 2.95047845944604 | epot = -19.1577107267523 | etot = -13.2825374880374
+299000  ekin = 2.94065805823525 |  erot = 2.96967690612477 | epot = -19.192872452154 | etot = -13.282537487794
+300000  ekin = 2.95980003469444 |  erot = 2.99812642991887 | epot = -19.2404639522491 | etot = -13.2825374876358
+301000  ekin = 2.9839127297722 |  erot = 3.03621252497576 | epot = -19.3026627423455 | etot = -13.2825374875976
+302000  ekin = 3.01408971368584 |  erot = 3.08312901017938 | epot = -19.3797562115566 | etot = -13.2825374876914
+303000  ekin = 3.05053302665562 |  erot = 3.13689255668877 | epot = -19.4699630712467 | etot = -13.2825374879023
+304000  ekin = 3.08584972584791 |  erot = 3.19556015973973 | epot = -19.563947375247 | etot = -13.2825374896594
+305000  ekin = 3.11890909070429 |  erot = 3.26281224727038 | epot = -19.6642588266134 | etot = -13.2825374886387
+306000  ekin = 3.16699270587699 |  erot = 3.33070506272307 | epot = -19.7802352601689 | etot = -13.2825374915688
+307000  ekin = 3.22023032257454 |  erot = 3.3799777181521 | epot = -19.8827455298078 | etot = -13.2825374890812
+308000  ekin = 3.2726873966337 |  erot = 3.41969099128558 | epot = -19.974915877149 | etot = -13.2825374892298
+309000  ekin = 3.32280425481262 |  erot = 3.44976402097258 | epot = -20.0551057651207 | etot = -13.2825374893356
+310000  ekin = 3.36903652740989 |  erot = 3.46970323071698 | epot = -20.1212772475628 | etot = -13.282537489436
+311000  ekin = 3.40972253534481 |  erot = 3.47940229945176 | epot = -20.1716623243629 | etot = -13.2825374895663
+312000  ekin = 3.44308129109209 |  erot = 3.47898447383071 | epot = -20.2046032544282 | etot = -13.2825374895054
+313000  ekin = 3.46879202758971 |  erot = 3.47087869841085 | epot = -20.2222082156542 | etot = -13.2825374896536
+314000  ekin = 3.48565385463582 |  erot = 3.45582059749585 | epot = -20.2240119419411 | etot = -13.2825374898094
+315000  ekin = 3.49216313291107 |  erot = 3.43373104095289 | epot = -20.2084316637861 | etot = -13.2825374899221
+316000  ekin = 3.4873621330349 |  erot = 3.4048256725594 | epot = -20.1747252955317 | etot = -13.2825374899373
+317000  ekin = 3.4699413250759 |  erot = 3.36841330847627 | epot = -20.1208921250426 | etot = -13.2825374914904
+318000  ekin = 3.43614022048349 |  erot = 3.32066657788322 | epot = -20.0393442896741 | etot = -13.2825374913073
+319000  ekin = 3.38694293952412 |  erot = 3.26364910698136 | epot = -19.933129537441 | etot = -13.2825374909355
+320000  ekin = 3.32506744212997 |  erot = 3.20113650606391 | epot = -19.8087414386369 | etot = -13.282537490443
+321000  ekin = 3.25415482891508 |  erot = 3.13766117543029 | epot = -19.6743534942649 | etot = -13.2825374899195
+322000  ekin = 3.17813669787313 |  erot = 3.07780020747427 | epot = -19.5384743947971 | etot = -13.2825374894497
+323000  ekin = 3.10066688251982 |  erot = 3.0254908818081 | epot = -19.4086952534143 | etot = -13.2825374890864
+324000  ekin = 3.02479637479388 |  erot = 2.98355122494391 | epot = -19.2908850885811 | etot = -13.2825374888433
+325000  ekin = 2.95294332411383 |  erot = 2.95347420684896 | epot = -19.1889550196676 | etot = -13.2825374887048
+326000  ekin = 2.88706743997792 |  erot = 2.93544936652566 | epot = -19.1050542951497 | etot = -13.2825374886462
+327000  ekin = 2.82887581624799 |  erot = 2.92851219862454 | epot = -19.0399255035216 | etot = -13.2825374886491
+328000  ekin = 2.77990830068301 |  erot = 2.93074772300687 | epot = -18.9931935123953 | etot = -13.2825374887054
+329000  ekin = 2.74145002280153 |  erot = 2.9395401663855 | epot = -18.9635276779975 | etot = -13.2825374888105
+330000  ekin = 2.71432845550434 |  erot = 2.95189909643542 | epot = -18.948765040893 | etot = -13.2825374889532
+331000  ekin = 2.69870867087714 |  erot = 2.96486608415688 | epot = -18.9461122441487 | etot = -13.2825374891147
+332000  ekin = 2.69398517732769 |  erot = 2.97593512180702 | epot = -18.9524577884083 | etot = -13.2825374892736
+333000  ekin = 2.69881348537541 |  erot = 2.98337443171444 | epot = -18.9647254065019 | etot = -13.282537489412
+334000  ekin = 2.71127609678388 |  erot = 2.98637176000176 | epot = -18.9801853463025 | etot = -13.2825374895168
+335000  ekin = 2.72916096429869 |  erot = 2.9850116550983 | epot = -18.9967101089713 | etot = -13.2825374895743
+336000  ekin = 2.75032164400772 |  erot = 2.98016551096382 | epot = -19.0130246445397 | etot = -13.2825374895682
+337000  ekin = 2.77304615866046 |  erot = 2.97336445321142 | epot = -19.0289481013616 | etot = -13.2825374894897
+338000  ekin = 2.79631213711493 |  erot = 2.96664518651861 | epot = -19.0454948129846 | etot = -13.2825374893511
+339000  ekin = 2.81982513095444 |  erot = 2.96230352229829 | epot = -19.0646661424439 | etot = -13.2825374891912
+340000  ekin = 2.84381599358321 |  erot = 2.96250923740585 | epot = -19.0888627200581 | etot = -13.282537489069
+341000  ekin = 2.86861716322387 |  erot = 2.96879944354266 | epot = -19.1199540958289 | etot = -13.2825374890623
+342000  ekin = 2.8942330530774 |  erot = 2.9815983091965 | epot = -19.1583688514559 | etot = -13.282537489182
+343000  ekin = 2.92230469127694 |  erot = 3.00151195978259 | epot = -19.2063541396131 | etot = -13.2825374885536
+344000  ekin = 2.95328542679254 |  erot = 3.02739469587761 | epot = -19.263217611886 | etot = -13.2825374892158
+345000  ekin = 2.98288076792924 |  erot = 3.0539773023115 | epot = -19.319395560126 | etot = -13.2825374898853
+346000  ekin = 3.00683622806662 |  erot = 3.07579634903604 | epot = -19.3651700675394 | etot = -13.2825374904367
+347000  ekin = 3.02168203920098 |  erot = 3.08832269782129 | epot = -19.3925422278017 | etot = -13.2825374907794
+348000  ekin = 3.02528371459624 |  erot = 3.08873432783917 | epot = -19.3965555333216 | etot = -13.2825374908862
+349000  ekin = 3.01708434472178 |  erot = 3.07610751269672 | epot = -19.3757293482069 | etot = -13.2825374907884
+350000  ekin = 2.99803087494797 |  erot = 3.05108999688778 | epot = -19.3316583623806 | etot = -13.2825374905448
+351000  ekin = 2.97033325354683 |  erot = 3.0153936212866 | epot = -19.2682643650312 | etot = -13.2825374901978
+352000  ekin = 2.9375545389088 |  erot = 2.97175102427437 | epot = -19.1918430530028 | etot = -13.2825374898196
+353000  ekin = 2.90330530002109 |  erot = 2.9229126111419 | epot = -19.1087554005707 | etot = -13.2825374894077
+354000  ekin = 2.87126755833817 |  erot = 2.8717032112567 | epot = -19.0255082585642 | etot = -13.2825374889693
+355000  ekin = 2.8452063966084 |  erot = 2.82119115452554 | epot = -18.9489350396508 | etot = -13.2825374885168
+356000  ekin = 2.8287863971617 |  erot = 2.77463213289955 | epot = -18.8859560181414 | etot = -13.2825374880802
+357000  ekin = 2.82589501110838 |  erot = 2.73507904234315 | epot = -18.8435115424251 | etot = -13.2825374889736
+358000  ekin = 2.83567543256236 |  erot = 2.69990343571512 | epot = -18.8181163574533 | etot = -13.2825374891758
+359000  ekin = 2.85413863003171 |  erot = 2.66477535390693 | epot = -18.8014514734629 | etot = -13.2825374895243
+360000  ekin = 2.87797108635789 |  erot = 2.62716069413247 | epot = -18.7876692705243 | etot = -13.2825374900339
+361000  ekin = 2.90295419334349 |  erot = 2.58324525246655 | epot = -18.7687369364383 | etot = -13.2825374906282
+362000  ekin = 2.92446718933245 |  erot = 2.52862237257584 | epot = -18.7356270530339 | etot = -13.2825374911256
+363000  ekin = 2.93848759933288 |  erot = 2.4598916464099 | epot = -18.6809167370418 | etot = -13.282537491299
+364000  ekin = 2.94271150164537 |  erot = 2.37661313123448 | epot = -18.6018621239963 | etot = -13.2825374911165
+365000  ekin = 2.93600170081407 |  erot = 2.28250131434272 | epot = -18.5010405056271 | etot = -13.2825374904703
+366000  ekin = 2.91934189957468 |  erot = 2.18525996401723 | epot = -18.3871393531676 | etot = -13.2825374895757
+367000  ekin = 2.89548895825523 |  erot = 2.09468885645295 | epot = -18.272715303391 | etot = -13.2825374886828
+368000  ekin = 2.86763306547941 |  erot = 2.02026878405696 | epot = -18.170439337522 | etot = -13.2825374879856
+369000  ekin = 2.83845106986062 |  erot = 1.96931673437145 | epot = -18.0903052917991 | etot = -13.282537487567
+370000  ekin = 2.80963551309293 |  erot = 1.9461845593661 | epot = -18.0383575598726 | etot = -13.2825374874135
+371000  ekin = 2.78188668089845 |  erot = 1.95235490032886 | epot = -18.0167790686903 | etot = -13.282537487463
+372000  ekin = 2.75518266190969 |  erot = 1.98699478725925 | epot = -18.0247149368153 | etot = -13.2825374876464
+373000  ekin = 2.72912880528294 |  erot = 2.04757125854723 | epot = -18.059237551743 | etot = -13.2825374879128
+374000  ekin = 2.7032481730958 |  erot = 2.13030562163336 | epot = -18.116091282967 | etot = -13.2825374882379
+375000  ekin = 2.67714701016783 |  erot = 2.230398201263 | epot = -18.190082700051 | etot = -13.2825374886202
+376000  ekin = 2.65054772278835 |  erot = 2.34206662745015 | epot = -18.2751518393088 | etot = -13.2825374890703
+377000  ekin = 2.6232286660267 |  erot = 2.4585298333916 | epot = -18.3642959890073 | etot = -13.282537489589
+378000  ekin = 2.59495135703951 |  erot = 2.57214449993273 | epot = -18.4496333471167 | etot = -13.2825374901445
+379000  ekin = 2.56546707826761 |  erot = 2.67491697597518 | epot = -18.5229215449019 | etot = -13.2825374906591
+380000  ekin = 2.5346614309634 |  erot = 2.75950320018496 | epot = -18.5767021221684 | etot = -13.28253749102
+381000  ekin = 2.50280930121805 |  erot = 2.820545199185 | epot = -18.6058919915259 | etot = -13.2825374911229
+382000  ekin = 2.470812727732 |  erot = 2.85587907291203 | epot = -18.6092292915694 | etot = -13.2825374909253
+383000  ekin = 2.44026108011508 |  erot = 2.86702983654261 | epot = -18.5898284071357 | etot = -13.282537490478
+384000  ekin = 2.41324034479816 |  erot = 2.85867137366513 | epot = -18.5544492083667 | etot = -13.2825374899034
+385000  ekin = 2.39197367794907 |  erot = 2.83724859059171 | epot = -18.5117597578793 | etot = -13.2825374893386
+386000  ekin = 2.37848037079664 |  erot = 2.80936838549805 | epot = -18.4703862451731 | etot = -13.2825374888784
+387000  ekin = 2.37440773877127 |  erot = 2.78057799552109 | epot = -18.4375232228463 | etot = -13.282537488554
+388000  ekin = 2.38106033998957 |  erot = 2.75482980994791 | epot = -18.4184276382837 | etot = -13.2825374883462
+389000  ekin = 2.39952694728403 |  erot = 2.73455852134344 | epot = -18.4166229568446 | etot = -13.2825374882171
+390000  ekin = 2.43075796801616 |  erot = 2.72108399954165 | epot = -18.4343794556986 | etot = -13.2825374881408
+391000  ekin = 2.47547758104241 |  erot = 2.71503282253302 | epot = -18.4730478916951 | etot = -13.2825374881197
+392000  ekin = 2.53389941336453 |  erot = 2.7165760791739 | epot = -18.5330129807221 | etot = -13.2825374881837
+393000  ekin = 2.60531467139695 |  erot = 2.72543162367493 | epot = -18.6132837834427 | etot = -13.2825374883708
+394000  ekin = 2.68770614221252 |  erot = 2.74072420161865 | epot = -18.7109678325333 | etot = -13.2825374887021
+395000  ekin = 2.77757589911151 |  erot = 2.76089277951452 | epot = -18.8210061677825 | etot = -13.2825374891565
+396000  ekin = 2.87012638573488 |  erot = 2.78383015196109 | epot = -18.9364940273617 | etot = -13.2825374896658
+397000  ekin = 2.95979968457167 |  erot = 2.80730760068494 | epot = -19.049644775395 | etot = -13.2825374901384
+398000  ekin = 3.04101675292653 |  erot = 2.82953067572568 | epot = -19.1530849191508 | etot = -13.2825374904986
+399000  ekin = 3.10335323688597 |  erot = 2.84223393463616 | epot = -19.228124720834 | etot = -13.2825375493118
+400000  ekin = 3.10435999780448 |  erot = 2.68059016645162 | epot = -19.0674876235106 | etot = -13.2825374592545
+401000  ekin = 3.39309095567053 |  erot = 2.6399790010433 | epot = -19.3156074940173 | etot = -13.2825375373034
+402000  ekin = 3.44106634978254 |  erot = 2.65979071672222 | epot = -19.3833945765536 | etot = -13.2825375100489
+403000  ekin = 3.43207406395648 |  erot = 2.67998452071647 | epot = -19.3945960946571 | etot = -13.2825375099842
+404000  ekin = 3.40426891788004 |  erot = 2.70237957197844 | epot = -19.3891859997704 | etot = -13.2825375099119
+405000  ekin = 3.35933473415418 |  erot = 2.72607645469475 | epot = -19.3679486986676 | etot = -13.2825375098187
+406000  ekin = 3.29966540903968 |  erot = 2.74995079996642 | epot = -19.3321537187046 | etot = -13.2825375096985
+407000  ekin = 3.22823117978945 |  erot = 2.77286165528619 | epot = -19.2836303446341 | etot = -13.2825375095584
+408000  ekin = 3.1483591073605 |  erot = 2.79373949031154 | epot = -19.2246361071148 | etot = -13.2825375094427
+409000  ekin = 3.06351542880808 |  erot = 2.81131469887469 | epot = -19.1573676369864 | etot = -13.2825375093037
+410000  ekin = 2.97699949578463 |  erot = 2.8246267920136 | epot = -19.0841637969997 | etot = -13.2825375092014
+411000  ekin = 2.89165449988321 |  erot = 2.83289882079081 | epot = -19.007090829806 | etot = -13.282537509132
+412000  ekin = 2.80978906685915 |  erot = 2.83549592234132 | epot = -18.9278224982724 | etot = -13.2825375090719
+413000  ekin = 2.73325536963672 |  erot = 2.83215388790773 | epot = -18.8479467665295 | etot = -13.2825375089851
+414000  ekin = 2.66364879693787 |  erot = 2.82325639295092 | epot = -18.7694426987271 | etot = -13.2825375088383
+415000  ekin = 2.60253860594386 |  erot = 2.81004531903034 | epot = -18.6951214335909 | etot = -13.2825375086167
+416000  ekin = 2.55161661467894 |  erot = 2.79464631188373 | epot = -18.6288004348987 | etot = -13.2825375083361
+417000  ekin = 2.51265407607916 |  erot = 2.77984605492258 | epot = -18.5750376413351 | etot = -13.2825375103333
+418000  ekin = 2.4733460400696 |  erot = 2.77799997552928 | epot = -18.5338835235814 | etot = -13.2825375079825
+419000  ekin = 2.44559608968299 |  erot = 2.79655231011318 | epot = -18.5246859081161 | etot = -13.2825375083199
+420000  ekin = 2.44884495810883 |  erot = 2.8127677686639 | epot = -18.5441502345376 | etot = -13.2825375077648
+421000  ekin = 2.47134322850907 |  erot = 2.8275658566971 | epot = -18.581446593281 | etot = -13.2825375080748
+422000  ekin = 2.50522487691509 |  erot = 2.84806830842189 | epot = -18.6358306938666 | etot = -13.2825375085297
+423000  ekin = 2.54673540362963 |  erot = 2.87162843047139 | epot = -18.7009013431387 | etot = -13.2825375090377
+424000  ekin = 2.59155452677409 |  erot = 2.89540834353099 | epot = -18.7695003797936 | etot = -13.2825375094885
+425000  ekin = 2.63549518710331 |  erot = 2.91724946462186 | epot = -18.8352821615182 | etot = -13.282537509793
+426000  ekin = 2.67515430282142 |  erot = 2.9363216769118 | epot = -18.8940134896421 | etot = -13.2825375099089
+427000  ekin = 2.70835356710237 |  erot = 2.95332774897657 | epot = -18.9442188259222 | etot = -13.2825375098433
+428000  ekin = 2.73429370856415 |  erot = 2.97029523904671 | epot = -18.9871264572452 | etot = -13.2825375096344
+429000  ekin = 2.75344687777166 |  erot = 2.99015713230311 | epot = -19.0261415194056 | etot = -13.2825375093308
+430000  ekin = 2.76726512075389 |  erot = 3.01631311482664 | epot = -19.0661157445654 | etot = -13.2825375089849
+431000  ekin = 2.77776520583174 |  erot = 3.05220345438128 | epot = -19.1125061688761 | etot = -13.282537508663
+432000  ekin = 2.78700254671475 |  erot = 3.10077153002521 | epot = -19.1703115851965 | etot = -13.2825375084566
+433000  ekin = 2.79644099945107 |  erot = 3.16368547120708 | epot = -19.2426639791351 | etot = -13.2825375084769
+434000  ekin = 2.80629528100655 |  erot = 3.24036053937453 | epot = -19.3291933292032 | etot = -13.2825375088222
+435000  ekin = 2.81503854861979 |  erot = 3.32707633254736 | epot = -19.4246523906905 | etot = -13.2825375095233
+436000  ekin = 2.81936003427121 |  erot = 3.41666372805949 | epot = -19.5185612728238 | etot = -13.2825375104931
+437000  ekin = 2.81480689570261 |  erot = 3.4992068109881 | epot = -19.5965512182087 | etot = -13.282537511518
+438000  ekin = 2.79709037799446 |  erot = 3.56380823491998 | epot = -19.6434361252458 | etot = -13.2825375123314
+439000  ekin = 2.76357573484127 |  erot = 3.60097663046949 | epot = -19.6470898780263 | etot = -13.2825375127155
+440000  ekin = 2.71419714341147 |  erot = 3.60475935377896 | epot = -19.6014940098203 | etot = -13.2825375126299
+441000  ekin = 2.65147586146302 |  erot = 3.5735068280095 | epot = -19.5075202016404 | etot = -13.2825375121679
+442000  ekin = 2.57978868208042 |  erot = 3.50949061111538 | epot = -19.3718168046633 | etot = -13.2825375114675
+443000  ekin = 2.5045655875428 |  erot = 3.41786741963772 | epot = -19.2049705178136 | etot = -13.2825375106331
+444000  ekin = 2.4318529905012 |  erot = 3.30558723791353 | epot = -19.0199777381389 | etot = -13.2825375097241
+445000  ekin = 2.36817510309247 |  erot = 3.18052048206526 | epot = -18.8312330939434 | etot = -13.2825375087857
+446000  ekin = 2.32036350430697 |  erot = 3.05081891042797 | epot = -18.6537199226 | etot = -13.2825375078651
+447000  ekin = 2.29507009388122 |  erot = 2.92434156857507 | epot = -18.5019491695335 | etot = -13.2825375070773
+448000  ekin = 2.29792306266074 |  erot = 2.80795199469404 | epot = -18.3884125638663 | etot = -13.2825375065115
+449000  ekin = 2.33256968728711 |  erot = 2.7069587718276 | epot = -18.3220659653791 | etot = -13.2825375062644
+450000  ekin = 2.39980570006952 |  erot = 2.62453468442755 | epot = -18.3068778908976 | etot = -13.2825375064006
+451000  ekin = 2.49706752601316 |  erot = 2.56128240619122 | epot = -18.340887439138 | etot = -13.2825375069336
+452000  ekin = 2.61842576959522 |  erot = 2.51510244033024 | epot = -18.4160657177069 | etot = -13.2825375077814
+453000  ekin = 2.75505822099767 |  erot = 2.4815699152751 | epot = -18.5191656452272 | etot = -13.2825375089544
+454000  ekin = 2.89583245289786 |  erot = 2.45420794645489 | epot = -18.6325779096516 | etot = -13.2825375102988
+455000  ekin = 3.02803920575135 |  erot = 2.42568753015633 | epot = -18.7362642475679 | etot = -13.2825375116602
+456000  ekin = 3.13847091958599 |  erot = 2.38932191986764 | epot = -18.8103303522241 | etot = -13.2825375127704
+457000  ekin = 3.21547363213364 |  erot = 2.34093725375183 | epot = -18.838948399153 | etot = -13.2825375132675
+458000  ekin = 3.2519255084935 |  erot = 2.28077893488055 | epot = -18.8152419562781 | etot = -13.282537512904
+459000  ekin = 3.24761130317629 |  erot = 2.2142990448528 | epot = -18.7444478597993 | etot = -13.2825375117702
+460000  ekin = 3.20922400631774 |  erot = 2.15086461862506 | epot = -18.6426261351955 | etot = -13.2825375102527
+461000  ekin = 3.14796311212567 |  erot = 2.10092694609436 | epot = -18.5314275669974 | etot = -13.2825375087774
+462000  ekin = 3.07634336772018 |  erot = 2.07329933809505 | epot = -18.4321802134275 | etot = -13.2825375076122
+463000  ekin = 3.00570913410551 |  erot = 2.0736740452441 | epot = -18.3619206862057 | etot = -13.2825375068561
+464000  ekin = 2.94485829968431 |  erot = 2.104311840005 | epot = -18.3317076462087 | etot = -13.2825375065194
+465000  ekin = 2.89946798282509 |  erot = 2.16425406359513 | epot = -18.3462595530094 | etot = -13.2825375065892
+466000  ekin = 2.87195252748384 |  erot = 2.24955307492882 | epot = -18.4040431094629 | etot = -13.2825375070502
+467000  ekin = 2.86158324929155 |  erot = 2.35338924278566 | epot = -18.4975099999498 | etot = -13.2825375078726
+468000  ekin = 2.86493243611462 |  erot = 2.46640127712313 | epot = -18.6138712220354 | etot = -13.2825375087976
+469000  ekin = 2.87700241085683 |  erot = 2.57824581699685 | epot = -18.7377857379574 | etot = -13.2825375101037
+470000  ekin = 2.89115454215717 |  erot = 2.6760619901597 | epot = -18.8497540436439 | etot = -13.2825375113271
+471000  ekin = 2.90087699699639 |  erot = 2.74765202472445 | epot = -18.9310665339225 | etot = -13.2825375122017
+472000  ekin = 2.90129360657261 |  erot = 2.78442288107442 | epot = -18.968254000156 | etot = -13.282537512509
+473000  ekin = 2.89014262488401 |  erot = 2.78350866548211 | epot = -18.9561888025525 | etot = -13.2825375121863
+474000  ekin = 2.86798455519513 |  erot = 2.74843722227868 | epot = -18.8989592888434 | etot = -13.2825375113696
+475000  ekin = 2.83751222123448 |  erot = 2.68789202058937 | epot = -18.8079417521561 | etot = -13.2825375103323
+476000  ekin = 2.80225697256735 |  erot = 2.6131130536835 | epot = -18.6979075356112 | etot = -13.2825375093603
+477000  ekin = 2.76525060538104 |  erot = 2.5351054311932 | epot = -18.5828935452201 | etot = -13.2825375086459
+478000  ekin = 2.72814283270942 |  erot = 2.46266477167759 | epot = -18.4733451126352 | etot = -13.2825375082482
+479000  ekin = 2.69099471856512 |  erot = 2.40160392944764 | epot = -18.3751361561287 | etot = -13.282537508116
+480000  ekin = 2.65266810495577 |  erot = 2.35496214915267 | epot = -18.2901677622972 | etot = -13.2825375081888
+481000  ekin = 2.61144235513308 |  erot = 2.32364519373199 | epot = -18.2176250571285 | etot = -13.2825375082635
+482000  ekin = 2.56577673011677 |  erot = 2.30767778315765 | epot = -18.1559920215987 | etot = -13.2825375083243
+483000  ekin = 2.51481850303814 |  erot = 2.3066085334913 | epot = -18.1039645448551 | etot = -13.2825375083257
+484000  ekin = 2.4583813285785 |  erot = 2.31984500682984 | epot = -18.0607638434006 | etot = -13.2825375079923
+485000  ekin = 2.37536403472682 |  erot = 2.30798475217265 | epot = -17.9658863028417 | etot = -13.2825375159423
+486000  ekin = 2.31029787366189 |  erot = 2.2748698765298 | epot = -17.8677052455195 | etot = -13.2825374953278
+487000  ekin = 2.35903895729104 |  erot = 2.35840823836807 | epot = -17.999984715744 | etot = -13.2825375200849
+488000  ekin = 2.35207405530543 |  erot = 2.45495770512307 | epot = -18.0895692764582 | etot = -13.2825375160297
+489000  ekin = 2.32025825392693 |  erot = 2.54616767543756 | epot = -18.1489634454321 | etot = -13.2825375160676
+490000  ekin = 2.29515153865843 |  erot = 2.64227715700559 | epot = -18.2199662119985 | etot = -13.2825375163345
+491000  ekin = 2.2772449984618 |  erot = 2.73950547065074 | epot = -18.2992879857204 | etot = -13.2825375166078
+492000  ekin = 2.26670396933619 |  erot = 2.83351832941017 | epot = -18.3827598156809 | etot = -13.2825375169346
+493000  ekin = 2.26314468313945 |  erot = 2.91977614256862 | epot = -18.4654583429805 | etot = -13.2825375172724
+494000  ekin = 2.26577113860128 |  erot = 2.99399214337922 | epot = -18.5423007995586 | etot = -13.2825375175781
+495000  ekin = 2.27355094490557 |  erot = 3.05259857148999 | epot = -18.6086870342097 | etot = -13.2825375178141
+496000  ekin = 2.28538641730899 |  erot = 3.09313022190335 | epot = -18.6610541571706 | etot = -13.2825375179582
+497000  ekin = 2.3002347482288 |  erot = 3.1144407210763 | epot = -18.6972129873049 | etot = -13.2825375179998
+498000  ekin = 2.3171936593925 |  erot = 3.11678508300488 | epot = -18.7165162603363 | etot = -13.2825375179389
+499000  ekin = 2.33554254161235 |  erot = 3.10178716719771 | epot = -18.7198672265934 | etot = -13.2825375177834
+500000  ekin = 2.31317350059265 |  erot = 3.05449093047628 | epot = -18.6502019677268 | etot = -13.2825375366579
+501000  ekin = 2.31231722972123 |  erot = 3.00810318076113 | epot = -18.6029579372101 | etot = -13.2825375267278
+502000  ekin = 2.3899963895355 |  erot = 2.98467042894116 | epot = -18.657204342111 | etot = -13.2825375236343
+503000  ekin = 2.41312387633379 |  erot = 2.93091691357846 | epot = -18.6265783132594 | etot = -13.2825375233471
+504000  ekin = 2.43600229237452 |  erot = 2.88130858481333 | epot = -18.5998484003212 | etot = -13.2825375231333
+505000  ekin = 2.45757791196529 |  erot = 2.8401186666586 | epot = -18.5802341016713 | etot = -13.2825375230474
+506000  ekin = 2.47627134224398 |  erot = 2.81025901806717 | epot = -18.5690678834509 | etot = -13.2825375231397
+507000  ekin = 2.48985246050699 |  erot = 2.79268587932984 | epot = -18.5650758632795 | etot = -13.2825375234427
+508000  ekin = 2.49542483825493 |  erot = 2.78597986937444 | epot = -18.5639422315766 | etot = -13.2825375239472
+509000  ekin = 2.48963204750428 |  erot = 2.78630577995571 | epot = -18.5584753520407 | etot = -13.2825375245807
+510000  ekin = 2.4691743887688 |  erot = 2.78796571282341 | epot = -18.5396776267959 | etot = -13.2825375252037
+511000  ekin = 2.43159454918128 |  erot = 2.78459744696608 | epot = -18.4987295217946 | etot = -13.2825375256472
+512000  ekin = 2.37609227916261 |  erot = 2.77073697944887 | epot = -18.4293667843926 | etot = -13.2825375257811
+513000  ekin = 2.30402039322225 |  erot = 2.74317280237148 | epot = -18.3297307211636 | etot = -13.2825375255699
+514000  ekin = 2.21884081242786 |  erot = 2.7015541486614 | epot = -18.2029324861651 | etot = -13.2825375250758
+515000  ekin = 2.12561338171218 |  erot = 2.64810551843191 | epot = -18.056256424559 | etot = -13.2825375244149
+516000  ekin = 2.03029958566718 |  erot = 2.58673985991495 | epot = -17.8995769692823 | etot = -13.2825375237002
+517000  ekin = 1.93914577197132 |  erot = 2.5220605431355 | epot = -17.7437438381168 | etot = -13.28253752301
+518000  ekin = 1.85826662413893 |  erot = 2.45858700715527 | epot = -17.5993911536849 | etot = -13.2825375223908
+519000  ekin = 1.79333215326611 |  erot = 2.40035341708905 | epot = -17.476223092216 | etot = -13.2825375218608
+520000  ekin = 1.74929005171215 |  erot = 2.35078235677519 | epot = -17.3826099299227 | etot = -13.2825375214353
+521000  ekin = 1.73007209347361 |  erot = 2.31266171841647 | epot = -17.3252713330271 | etot = -13.282537521137
+522000  ekin = 1.73822781685003 |  erot = 2.28811557190088 | epot = -17.3088809097447 | etot = -13.2825375209937
+523000  ekin = 1.77456624775216 |  erot = 2.27850834583591 | epot = -17.3356121146208 | etot = -13.2825375210327
+524000  ekin = 1.8379045851724 |  erot = 2.28429322274985 | epot = -17.4047353291923 | etot = -13.28253752127
+525000  ekin = 1.92500868751529 |  erot = 2.30484700359158 | epot = -17.5123932128129 | etot = -13.282537521706
+526000  ekin = 2.03075780261764 |  erot = 2.33833465322237 | epot = -17.6516299781653 | etot = -13.2825375223253
+527000  ekin = 2.14850843909257 |  erot = 2.38164040104111 | epot = -17.8126863632292 | etot = -13.2825375230955
+528000  ekin = 2.2706009665318 |  erot = 2.43041424714547 | epot = -17.9835527376429 | etot = -13.2825375239656
+529000  ekin = 2.38896012867467 |  erot = 2.47931387509597 | epot = -18.150811528629 | etot = -13.2825375248584
+530000  ekin = 2.4957694053979 |  erot = 2.52254117019752 | epot = -18.3008481012612 | etot = -13.2825375256658
+531000  ekin = 2.58420744224834 |  erot = 2.55472238423688 | epot = -18.4214673527446 | etot = -13.2825375262593
+532000  ekin = 2.64918587021021 |  erot = 2.57201883159204 | epot = -18.5037422283274 | etot = -13.2825375265252
+533000  ekin = 2.68793333158334 |  erot = 2.57313230806675 | epot = -18.5436031660632 | etot = -13.2825375264131
+534000  ekin = 2.7002120821811 |  erot = 2.55975253143246 | epot = -18.5425021395846 | etot = -13.2825375259711
+535000  ekin = 2.68802701636055 |  erot = 2.5361501485681 | epot = -18.5067146902622 | etot = -13.2825375253335
+536000  ekin = 2.65489019113613 |  erot = 2.50801671119336 | epot = -18.4454444269979 | etot = -13.2825375246684
+537000  ekin = 2.60490332064252 |  erot = 2.481023337825 | epot = -18.3684641825809 | etot = -13.2825375241133
+538000  ekin = 2.54198784535114 |  erot = 2.45965628954573 | epot = -18.2841816578421 | etot = -13.2825375229452
+539000  ekin = 2.47150013363699 |  erot = 2.44756195577151 | epot = -18.2015996123808 | etot = -13.2825375229723
+540000  ekin = 2.39647534123056 |  erot = 2.44525435897827 | epot = -18.124267223265 | etot = -13.2825375230561
+541000  ekin = 2.31786635163547 |  erot = 2.45130088246703 | epot = -18.0517047572224 | etot = -13.2825375231199
+542000  ekin = 2.23702678127242 |  erot = 2.46423888155736 | epot = -17.9838031859226 | etot = -13.2825375230928
+543000  ekin = 2.15612181944835 |  erot = 2.4831366740889 | epot = -17.9217960164714 | etot = -13.2825375229342
+544000  ekin = 2.07836492813028 |  erot = 2.50789688702757 | epot = -17.8687993378082 | etot = -13.2825375226504
+545000  ekin = 2.0079425836599 |  erot = 2.5391884088184 | epot = -17.8296685147796 | etot = -13.2825375223013
+546000  ekin = 1.94957099406152 |  erot = 2.57800819606447 | epot = -17.8101167121046 | etot = -13.2825375219786
+547000  ekin = 1.90776242425117 |  erot = 2.62501532095444 | epot = -17.8153152669927 | etot = -13.2825375217871
+548000  ekin = 1.88600984704774 |  erot = 2.67988146407457 | epot = -17.8484288329186 | etot = -13.2825375217963
+549000  ekin = 1.88615242684612 |  erot = 2.7409037562111 | epot = -17.90959370508 | etot = -13.2825375220228
+550000  ekin = 1.90811801075785 |  erot = 2.80501593008068 | epot = -17.9956714632668 | etot = -13.2825375224283
+551000  ekin = 1.95008337619707 |  erot = 2.8681680442257 | epot = -18.1007889433631 | etot = -13.2825375229403
+552000  ekin = 2.00893649348012 |  erot = 2.92590890431006 | epot = -18.2173829212704 | etot = -13.2825375234803
+553000  ekin = 2.08084803908336 |  erot = 2.97396311014114 | epot = -18.3373486732109 | etot = -13.2825375239864
+554000  ekin = 2.16178844740114 |  erot = 3.00865361320263 | epot = -18.452979585024 | etot = -13.2825375244202
+555000  ekin = 2.24792031028555 |  erot = 3.02713377655537 | epot = -18.5575916115995 | etot = -13.2825375247586
+556000  ekin = 2.3358895304513 |  erot = 3.02749801452678 | epot = -18.6459250699588 | etot = -13.2825375249808
+557000  ekin = 2.42273135016537 |  erot = 3.0079937814166 | epot = -18.7132626569264 | etot = -13.2825375253445
+558000  ekin = 2.50467530617043 |  erot = 2.96457109815147 | epot = -18.7517839296998 | etot = -13.2825375253779
+559000  ekin = 2.57989829545908 |  erot = 2.89795083555213 | epot = -18.7603866561733 | etot = -13.2825375251621
+560000  ekin = 2.64819333039288 |  erot = 2.81150114191978 | epot = -18.742231997059 | etot = -13.2825375247463
+561000  ekin = 2.7104101471449 |  erot = 2.71050571098959 | epot = -18.7034533823758 | etot = -13.2825375242413
+562000  ekin = 2.76764108182985 |  erot = 2.60142670489701 | epot = -18.6516053104994 | etot = -13.2825375237726
+563000  ekin = 2.8204133217691 |  erot = 2.4909454000306 | epot = -18.5938962452166 | etot = -13.2825375234169
+564000  ekin = 2.86835957175242 |  erot = 2.38512022714126 | epot = -18.536017322071 | etot = -13.2825375231773
+565000  ekin = 2.91050556249757 |  erot = 2.28886993106156 | epot = -18.481913016576 | etot = -13.2825375230169
+566000  ekin = 2.94583619535282 |  erot = 2.20572382115438 | epot = -18.4340975394231 | etot = -13.2825375229159
+567000  ekin = 2.97364576055568 |  erot = 2.13764971286302 | epot = -18.3938329963098 | etot = -13.2825375228911
+568000  ekin = 2.99348659090309 |  erot = 2.08490808296841 | epot = -18.360932196845 | etot = -13.2825375229735
+569000  ekin = 3.00487691646457 |  erot = 2.04604350397463 | epot = -18.3334579436043 | etot = -13.2825375231651
+570000  ekin = 3.00710556181106 |  erot = 2.01819764944608 | epot = -18.3078407346813 | etot = -13.2825375234241
+571000  ekin = 2.99930468666728 |  erot = 1.99774357921139 | epot = -18.2795857895585 | etot = -13.2825375236798
+572000  ekin = 2.98076231237764 |  erot = 1.98107714037278 | epot = -18.2443769766043 | etot = -13.2825375238539
+573000  ekin = 2.95134611354571 |  erot = 1.96535938859269 | epot = -18.1992430260208 | etot = -13.2825375238824
+574000  ekin = 2.91190615156914 |  erot = 1.94906161393782 | epot = -18.1435052892334 | etot = -13.2825375237264
+575000  ekin = 2.86455063783071 |  erot = 1.93223482559859 | epot = -18.079322986811 | etot = -13.2825375233817
+576000  ekin = 2.81270724054619 |  erot = 1.91646454104923 | epot = -18.0117093044799 | etot = -13.2825375228844
+577000  ekin = 2.76090536128439 |  erot = 1.9045038205141 | epot = -17.9479467041077 | etot = -13.2825375223092
+578000  ekin = 2.71428886858076 |  erot = 1.89991544416371 | epot = -17.8967418344083 | etot = -13.2825375216638
+579000  ekin = 2.67747364109253 |  erot = 1.90598531718256 | epot = -17.8659964795852 | etot = -13.2825375213101
+580000  ekin = 2.65399321096934 |  erot = 1.92422800253644 | epot = -17.8607587346238 | etot = -13.282537521118
+581000  ekin = 2.64614770784911 |  erot = 1.95489680824256 | epot = -17.883582037231 | etot = -13.2825375211393
+582000  ekin = 2.65445309232027 |  erot = 1.99685469220196 | epot = -17.9338453059165 | etot = -13.2825375213943
+583000  ekin = 2.67733631605306 |  erot = 2.04763712313085 | epot = -18.0075109610395 | etot = -13.2825375218556
+584000  ekin = 2.71054840601244 |  erot = 2.10372916960457 | epot = -18.0968150982853 | etot = -13.2825375226683
+585000  ekin = 2.74737763681928 |  erot = 2.16073411835811 | epot = -18.1906492785603 | etot = -13.282537523383
+586000  ekin = 2.7813786998355 |  erot = 2.21419390100359 | epot = -18.2781101248089 | etot = -13.2825375239698
+587000  ekin = 2.80697388603962 |  erot = 2.26053952382245 | epot = -18.3500509341984 | etot = -13.2825375243363
+588000  ekin = 2.82026432869703 |  erot = 2.29760845660022 | epot = -18.4004103097634 | etot = -13.2825375244661
+589000  ekin = 2.81926713936076 |  erot = 2.32471340247167 | epot = -18.4265180662398 | etot = -13.2825375244073
+590000  ekin = 2.80363912211435 |  erot = 2.34232144628174 | epot = -18.4284980926317 | etot = -13.2825375242356
+591000  ekin = 2.77414618244973 |  erot = 2.35158565792353 | epot = -18.4082693643883 | etot = -13.282537524015
+592000  ekin = 2.73214162068033 |  erot = 2.35397672704535 | epot = -18.3686558715069 | etot = -13.2825375237812
+593000  ekin = 2.67919893301821 |  erot = 2.35111989741865 | epot = -18.3128563539823 | etot = -13.2825375235455
+594000  ekin = 2.61691997575019 |  erot = 2.34478637079319 | epot = -18.2442438698508 | etot = -13.2825375233074
+595000  ekin = 2.54687226698967 |  erot = 2.33692048100541 | epot = -18.1663302710608 | etot = -13.2825375230657
+596000  ekin = 2.47060065847364 |  erot = 2.32961421031687 | epot = -18.0827523916134 | etot = -13.2825375228228
+597000  ekin = 2.38967001316585 |  erot = 2.32500896595718 | epot = -17.9972165017067 | etot = -13.2825375225837
+598000  ekin = 2.30571268082223 |  erot = 2.32515834060408 | epot = -17.9134085437803 | etot = -13.282537522354
+599000  ekin = 2.22046028550116 |  erot = 2.33189649118178 | epot = -17.8348942988225 | etot = -13.2825375221395
+600000  ekin = 2.13574370490705 |  erot = 2.34673734057022 | epot = -17.7650185674242 | etot = -13.2825375219469
+601000  ekin = 2.05345123937653 |  erot = 2.37080533030337 | epot = -17.7067940914646 | etot = -13.2825375217847
+602000  ekin = 1.97544542053429 |  erot = 2.40478648031343 | epot = -17.6627694225103 | etot = -13.2825375216626
+603000  ekin = 1.9034510520118 |  erot = 2.44889273156788 | epot = -17.6348813051703 | etot = -13.2825375215906
+604000  ekin = 1.83893895945378 |  erot = 2.50284547570514 | epot = -17.6243219567308 | etot = -13.2825375215719
+605000  ekin = 1.78304137655287 |  erot = 2.56590806869957 | epot = -17.6314869668566 | etot = -13.2825375216041
+606000  ekin = 1.736517005622 |  erot = 2.63697396084372 | epot = -17.6560284881414 | etot = -13.2825375216757
+607000  ekin = 1.69978182226254 |  erot = 2.71471645486191 | epot = -17.6970357988931 | etot = -13.2825375217686
+608000  ekin = 1.67299629743623 |  erot = 2.79777529958915 | epot = -17.7533091188892 | etot = -13.2825375218638
+609000  ekin = 1.65617951190665 |  erot = 2.88492902630375 | epot = -17.8236460601579 | etot = -13.2825375219475
+610000  ekin = 1.64931072740771 |  erot = 2.97519912008037 | epot = -17.9070473695038 | etot = -13.2825375220157
+611000  ekin = 1.65238727025306 |  erot = 3.06785620899647 | epot = -18.0027810013235 | etot = -13.2825375220739
+612000  ekin = 1.66542824834998 |  erot = 3.16233835695483 | epot = -18.1103041274379 | etot = -13.2825375221331
+613000  ekin = 1.68843555860806 |  erot = 3.25812385028217 | epot = -18.229096931095 | etot = -13.2825375222048
+614000  ekin = 1.72133601882631 |  erot = 3.35460405562833 | epot = -18.3584775967531 | etot = -13.2825375222984
+615000  ekin = 1.76392386055006 |  erot = 3.45098117167973 | epot = -18.4974425546512 | etot = -13.2825375224214
+616000  ekin = 1.81580855352879 |  erot = 3.54618284211553 | epot = -18.6445289182269 | etot = -13.2825375225826
+617000  ekin = 1.87635766444892 |  erot = 3.63876572292309 | epot = -18.7976609101672 | etot = -13.2825375227952
+618000  ekin = 1.94461656663335 |  erot = 3.72678561706335 | epot = -18.9539397067739 | etot = -13.2825375230772
+619000  ekin = 2.01919440946448 |  erot = 3.80764383017264 | epot = -19.1093757630845 | etot = -13.2825375234473
+620000  ekin = 2.09812821732459 |  erot = 3.87796751089518 | epot = -19.258633252134 | etot = -13.2825375239142
+621000  ekin = 2.17876896452369 |  erot = 3.9336243470245 | epot = -19.3949308360123 | etot = -13.2825375244641
+622000  ekin = 2.25776112944306 |  erot = 3.96997899371136 | epot = -19.5102776482054 | etot = -13.282537525051
+623000  ekin = 2.33118920319666 |  erot = 3.98244070312544 | epot = -19.5961674319216 | etot = -13.2825375255995
+624000  ekin = 2.39492361710553 |  erot = 3.96722578269959 | epot = -19.6446869258275 | etot = -13.2825375260223
+625000  ekin = 2.445122210933 |  erot = 3.92212025382369 | epot = -19.6497799910047 | etot = -13.282537526248
+626000  ekin = 2.47876984838125 |  erot = 3.84697362716387 | epot = -19.6082810017884 | etot = -13.2825375262432
+627000  ekin = 2.49411681790099 |  erot = 3.74375083248538 | epot = -19.5204051764041 | etot = -13.2825375260178
+628000  ekin = 2.49092177716844 |  erot = 3.61617309043397 | epot = -19.3896323932121 | etot = -13.2825375256096
+629000  ekin = 2.47048208783205 |  erot = 3.46915451631132 | epot = -19.2221741292085 | etot = -13.2825375250651
+630000  ekin = 2.43548970061162 |  erot = 3.30827690351569 | epot = -19.0263041285523 | etot = -13.282537524425
+631000  ekin = 2.38975948996613 |  erot = 3.13944249320995 | epot = -18.8117395069008 | etot = -13.2825375237248
+632000  ekin = 2.33785618698542 |  erot = 2.96869689909723 | epot = -18.5890906090837 | etot = -13.2825375230011
+633000  ekin = 2.28462964544115 |  erot = 2.80211551086663 | epot = -18.3692826786082 | etot = -13.2825375223005
+634000  ekin = 2.23467746223165 |  erot = 2.64563252187923 | epot = -18.1628475057907 | etot = -13.2825375216799
+635000  ekin = 2.15322765543132 |  erot = 2.47835094336846 | epot = -17.9141161495184 | etot = -13.2825375507186
+636000  ekin = 2.04549908133069 |  erot = 2.31412508405115 | epot = -17.6421616868109 | etot = -13.2825375214291
+637000  ekin = 2.11104805175097 |  erot = 2.29419960731515 | epot = -17.6877852052413 | etot = -13.2825375461752
+638000  ekin = 2.16990019917156 |  erot = 2.2679567393031 | epot = -17.7203944764658 | etot = -13.2825375379911
+639000  ekin = 2.15825321743296 |  erot = 2.17815663923705 | epot = -17.618947382456 | etot = -13.282537525786
+640000  ekin = 2.18911467644369 |  erot = 2.15600946831685 | epot = -17.627661668769 | etot = -13.2825375240084
+641000  ekin = 2.26653815123457 |  erot = 2.22106973674797 | epot = -17.7701454241734 | etot = -13.2825375361909
+642000  ekin = 2.3144469471055 |  erot = 2.28426426145084 | epot = -17.8812487361676 | etot = -13.2825375276113
+643000  ekin = 2.32966846054207 |  erot = 2.32625113868682 | epot = -17.9384571273534 | etot = -13.2825375281245
+644000  ekin = 2.33971908606118 |  erot = 2.36941556717976 | epot = -17.9916721817351 | etot = -13.2825375284942
+645000  ekin = 2.34497836839587 |  erot = 2.40804261253567 | epot = -18.0355585095904 | etot = -13.2825375286589
+646000  ekin = 2.34716147917123 |  erot = 2.43809135045114 | epot = -18.0677903582286 | etot = -13.2825375286062
+647000  ekin = 2.34901351981608 |  erot = 2.45765540472021 | epot = -18.0892064529145 | etot = -13.2825375283782
+648000  ekin = 2.35429037962735 |  erot = 2.46814608869922 | epot = -18.104973996447 | etot = -13.2825375281204
+649000  ekin = 2.36637490476275 |  erot = 2.47306901795835 | epot = -18.1219814507637 | etot = -13.2825375280426
+650000  ekin = 2.38594651024424 |  erot = 2.47280388235694 | epot = -18.1412879205825 | etot = -13.2825375279813
+651000  ekin = 2.41290732393566 |  erot = 2.46797500557286 | epot = -18.1634198574497 | etot = -13.2825375279412
+652000  ekin = 2.44657292409709 |  erot = 2.45942209570518 | epot = -18.1885325477104 | etot = -13.2825375279081
+653000  ekin = 2.48591189131261 |  erot = 2.44818643125859 | epot = -18.216635850432 | etot = -13.2825375278608
+654000  ekin = 2.52980786353021 |  erot = 2.43558904352257 | epot = -18.2479344348361 | etot = -13.2825375277833
+655000  ekin = 2.57725720746836 |  erot = 2.42329690336763 | epot = -18.2830916385098 | etot = -13.2825375276738
+656000  ekin = 2.62745567870598 |  erot = 2.41329334491405 | epot = -18.3232865511668 | etot = -13.2825375275468
+657000  ekin = 2.67977157736399 |  erot = 2.40771681185305 | epot = -18.3700259166474 | etot = -13.2825375274304
+658000  ekin = 2.73363379229086 |  erot = 2.40858022061921 | epot = -18.4247515402698 | etot = -13.2825375273597
+659000  ekin = 2.78837854459658 |  erot = 2.41741767328155 | epot = -18.4883337452466 | etot = -13.2825375273685
+660000  ekin = 2.84314536322858 |  erot = 2.43497153591091 | epot = -18.5606544265713 | etot = -13.2825375274319
+661000  ekin = 2.89550751715279 |  erot = 2.46002725149102 | epot = -18.6380722967303 | etot = -13.2825375280865
+662000  ekin = 2.93874528646413 |  erot = 2.48685588461621 | epot = -18.708138699778 | etot = -13.2825375286977
+663000  ekin = 2.9687171942415 |  erot = 2.51022783071497 | epot = -18.7614825541983 | etot = -13.2825375292419
+664000  ekin = 2.98246138427311 |  erot = 2.52516926734448 | epot = -18.7901681812018 | etot = -13.2825375295842
+665000  ekin = 2.97884445494023 |  erot = 2.52787955705445 | epot = -18.7892615416123 | etot = -13.2825375296177
+666000  ekin = 2.95920183353605 |  erot = 2.51661508434599 | epot = -18.7583544471906 | etot = -13.2825375293085
+667000  ekin = 2.92742550356365 |  erot = 2.49210329858316 | epot = -18.702066330864 | etot = -13.2825375287172
+668000  ekin = 2.88934250717656 |  erot = 2.45736670750009 | epot = -18.6292467426517 | etot = -13.282537527975
+669000  ekin = 2.85155010044156 |  erot = 2.41708074176435 | epot = -18.5511683694359 | etot = -13.28253752723
+670000  ekin = 2.82014314471955 |  erot = 2.37673699551223 | epot = -18.4794176668284 | etot = -13.2825375265966
+671000  ekin = 2.79977472961205 |  erot = 2.34183940273354 | epot = -18.4241516586146 | etot = -13.282537526269
+672000  ekin = 2.79293252634008 |  erot = 2.31695226011576 | epot = -18.3924223124527 | etot = -13.2825375259969
+673000  ekin = 2.80034442408037 |  erot = 2.30554472206325 | epot = -18.3884266720798 | etot = -13.2825375259361
+674000  ekin = 2.82129825256449 |  erot = 2.30955451981648 | epot = -18.4133902984753 | etot = -13.2825375260944
+675000  ekin = 2.85361934145821 |  erot = 2.32878748968739 | epot = -18.4649443576069 | etot = -13.2825375264613
+676000  ekin = 2.89394924995267 |  erot = 2.36084337707399 | epot = -18.5373301540152 | etot = -13.2825375269885
+677000  ekin = 2.93819888436731 |  erot = 2.40146056805032 | epot = -18.622196980004 | etot = -13.2825375275863
+678000  ekin = 2.98219881046511 |  erot = 2.44527797789796 | epot = -18.7100143165049 | etot = -13.2825375281419
+679000  ekin = 3.0224273551935 |  erot = 2.48684948025749 | epot = -18.7918143640021 | etot = -13.2825375285511
+680000  ekin = 3.05660821680256 |  erot = 2.52163649378434 | epot = -18.8607822393395 | etot = -13.2825375287526
+681000  ekin = 3.08399348184627 |  erot = 2.54671087858252 | epot = -18.913241889164 | etot = -13.2825375287352
+682000  ekin = 3.10527370304788 |  erot = 2.56103519408599 | epot = -18.9488464256748 | etot = -13.2825375285409
+683000  ekin = 3.12217420783238 |  erot = 2.56530128681684 | epot = -18.970013022889 | etot = -13.2825375282398
+684000  ekin = 3.13689854376774 |  erot = 2.56147023258304 | epot = -18.9809063042598 | etot = -13.282537527909
+685000  ekin = 3.1516175207619 |  erot = 2.55220833199615 | epot = -18.9863633803528 | etot = -13.2825375275947
+686000  ekin = 3.16825656288024 |  erot = 2.5404714195813 | epot = -18.9912655098718 | etot = -13.2825375274103
+687000  ekin = 3.18756268898112 |  erot = 2.52861508568613 | epot = -18.9987153019925 | etot = -13.2825375273252
+688000  ekin = 3.20935294724633 |  erot = 2.51834078646032 | epot = -19.0102312610592 | etot = -13.2825375273526
+689000  ekin = 3.232603857627 |  erot = 2.51058529363817 | epot = -19.0257266787599 | etot = -13.2825375274947
+690000  ekin = 3.25550449412986 |  erot = 2.50541094760363 | epot = -19.0434529694767 | etot = -13.2825375277432
+691000  ekin = 3.27559454461619 |  erot = 2.50196131507165 | epot = -19.0600933877637 | etot = -13.2825375280759
+692000  ekin = 3.29000453529088 |  erot = 2.49851988079962 | epot = -19.0710619445408 | etot = -13.2825375284503
+693000  ekin = 3.29579865376218 |  erot = 2.49273974858803 | epot = -19.0710759311567 | etot = -13.2825375288065
+694000  ekin = 3.29036742009323 |  erot = 2.48207188557003 | epot = -19.0549768347445 | etot = -13.2825375290813
+695000  ekin = 3.27176421105106 |  erot = 2.46431581831664 | epot = -19.018617558596 | etot = -13.2825375292283
+696000  ekin = 3.23887890273548 |  erot = 2.43812365834886 | epot = -18.9595400903186 | etot = -13.2825375292342
+697000  ekin = 3.19141377377666 |  erot = 2.40329594550704 | epot = -18.8772472483983 | etot = -13.2825375291146
+698000  ekin = 3.12971664175668 |  erot = 2.36079934043281 | epot = -18.7730535110947 | etot = -13.2825375289052
+699000  ekin = 3.05458980626054 |  erot = 2.31258576039904 | epot = -18.6497130952911 | etot = -13.2825375286315
+700000  ekin = 2.96718102298747 |  erot = 2.26139197208619 | epot = -18.511110523382 | etot = -13.2825375283083
+701000  ekin = 2.86896613295136 |  erot = 2.21057215459575 | epot = -18.3620758154883 | etot = -13.2825375279412
+702000  ekin = 2.76178671337415 |  erot = 2.16397434352371 | epot = -18.2082985844344 | etot = -13.2825375275365
+703000  ekin = 2.6478712031048 |  erot = 2.12574771744291 | epot = -18.0561564515416 | etot = -13.2825375309939
+704000  ekin = 2.52933762848166 |  erot = 2.08674637122766 | epot = -17.8986215283831 | etot = -13.2825375286737
+705000  ekin = 2.41679696536635 |  erot = 2.05664012325241 | epot = -17.7559746148874 | etot = -13.2825375262686
+706000  ekin = 2.30501007356423 |  erot = 2.0611587655127 | epot = -17.6487063635301 | etot = -13.2825375244532
+707000  ekin = 2.19269241365679 |  erot = 2.113750463821 | epot = -17.5889804021149 | etot = -13.2825375246371
+708000  ekin = 2.09960598348176 |  erot = 2.19681319891601 | epot = -17.57895670939 | etot = -13.2825375269922
+709000  ekin = 2.01320280623464 |  erot = 2.28016876647 | epot = -17.5759090980898 | etot = -13.2825375253852
+710000  ekin = 1.93302644427356 |  erot = 2.37473228784994 | epot = -17.5902962580752 | etot = -13.2825375259517
+711000  ekin = 1.85957279067715 |  erot = 2.47358324929754 | epot = -17.6156935666084 | etot = -13.2825375266337
+712000  ekin = 1.79282630268912 |  erot = 2.56690430142539 | epot = -17.642268131402 | etot = -13.2825375272875
+713000  ekin = 1.73341814876089 |  erot = 2.64462400340569 | epot = -17.6605796799123 | etot = -13.2825375277457
+714000  ekin = 1.68328438252143 |  erot = 2.69817364688335 | epot = -17.6639955572831 | etot = -13.2825375278783
+715000  ekin = 1.64594117648568 |  erot = 2.72207244107394 | epot = -17.6505511452113 | etot = -13.2825375276517
+716000  ekin = 1.62610172701181 |  erot = 2.71479815151566 | epot = -17.6234374056764 | etot = -13.282537527149
+717000  ekin = 1.62864489627545 |  erot = 2.67867233618631 | epot = -17.589854758993 | etot = -13.2825375265313
+718000  ekin = 1.65730138310094 |  erot = 2.6189183926284 | epot = -17.5587573016927 | etot = -13.2825375259634
+719000  ekin = 1.71360335058015 |  erot = 2.54235654223589 | epot = -17.5384974183669 | etot = -13.2825375255509
+720000  ekin = 1.79650653909672 |  erot = 2.45621436685583 | epot = -17.5352584312718 | etot = -13.2825375253192
+721000  ekin = 1.90273489852489 |  erot = 2.36731439641998 | epot = -17.5525868201814 | etot = -13.2825375252366
+722000  ekin = 2.02756635877135 |  erot = 2.28163864595547 | epot = -17.5917425299821 | etot = -13.2825375252553
+723000  ekin = 2.16566245424335 |  erot = 2.20411346294851 | epot = -17.6523134425365 | etot = -13.2825375253446
+724000  ekin = 2.31164907977026 |  erot = 2.13844446404667 | epot = -17.7326310693194 | etot = -13.2825375255025
+725000  ekin = 2.46036017286876 |  erot = 2.0869120441014 | epot = -17.8298097427178 | etot = -13.2825375257477
+726000  ekin = 2.60683496355671 |  erot = 2.05013619406281 | epot = -17.9395086837224 | etot = -13.2825375261029
+727000  ekin = 2.74622028398704 |  erot = 2.02690424050256 | epot = -18.0556620510616 | etot = -13.282537526572
+728000  ekin = 2.87374866259628 |  erot = 2.01419303066656 | epot = -18.1704792203877 | etot = -13.2825375271249
+729000  ekin = 2.98490085178579 |  erot = 2.00751009694371 | epot = -18.27494847642 | etot = -13.2825375276905
+730000  ekin = 3.07576690667731 |  erot = 2.00160558070566 | epot = -18.359910015553 | etot = -13.28253752817
+731000  ekin = 3.14351022574244 |  erot = 1.99146923020489 | epot = -18.4175169844133 | etot = -13.282537528466
+732000  ekin = 3.18676307284264 |  erot = 1.97337750697634 | epot = -18.4426781083327 | etot = -13.2825375285137
+733000  ekin = 3.20579220152253 |  erot = 1.9456870659553 | epot = -18.4340167957808 | etot = -13.282537528303
+734000  ekin = 3.20238921812918 |  erot = 1.90917251422492 | epot = -18.3940992602234 | etot = -13.2825375278693
+735000  ekin = 3.17951096479738 |  erot = 1.86680153237891 | epot = -18.3288500244819 | etot = -13.2825375273056
+736000  ekin = 3.14073865389039 |  erot = 1.8230058759971 | epot = -18.2462820565793 | etot = -13.2825375266918
+737000  ekin = 3.08984658437012 |  erot = 1.78292393032115 | epot = -18.1553080407961 | etot = -13.2825375261048
+738000  ekin = 3.03043228101277 |  erot = 1.75161934959083 | epot = -18.0645891562027 | etot = -13.2825375255991
+739000  ekin = 2.96566842757407 |  erot = 1.73346651117868 | epot = -17.9816724639599 | etot = -13.2825375252071
+740000  ekin = 2.89817088986259 |  erot = 1.73175552877345 | epot = -17.912463943576 | etot = -13.28253752494
+741000  ekin = 2.82995232211993 |  erot = 1.74850528634245 | epot = -17.8609951332633 | etot = -13.282537524801
+742000  ekin = 2.76247533972923 |  erot = 1.78434362386512 | epot = -17.8293564883915 | etot = -13.2825375247972
+743000  ekin = 2.69668176519633 |  erot = 1.83847103681881 | epot = -17.8176903269097 | etot = -13.2825375248946
+744000  ekin = 2.6331144461464 |  erot = 1.90875045568272 | epot = -17.8244024269328 | etot = -13.2825375251037
+745000  ekin = 2.5719649351672 |  erot = 1.99171779991018 | epot = -17.8462202604955 | etot = -13.2825375254181
+746000  ekin = 2.51311596152491 |  erot = 2.0826421561814 | epot = -17.8782956435303 | etot = -13.282537525824
+747000  ekin = 2.45621024026481 |  erot = 2.17571767245968 | epot = -17.9144654390156 | etot = -13.2825375262911
+748000  ekin = 2.4007641204603 |  erot = 2.26445242853415 | epot = -17.9477540757611 | etot = -13.2825375267666
+749000  ekin = 2.34635697390621 |  erot = 2.34231237598165 | epot = -17.9712068770626 | etot = -13.2825375271748
+750000  ekin = 2.29290375451926 |  erot = 2.40359513867759 | epot = -17.9790364206262 | etot = -13.2825375274293
+751000  ekin = 2.24097207239074 |  erot = 2.44437862835496 | epot = -17.9678882282051 | etot = -13.2825375274594
+752000  ekin = 2.19206377659927 |  erot = 2.46328788147024 | epot = -17.9378891852944 | etot = -13.2825375272249
+753000  ekin = 2.01910736680425 |  erot = 2.37844688257153 | epot = -17.6800917192355 | etot = -13.2825374698597
+754000  ekin = 2.03397419758721 |  erot = 2.38379927539831 | epot = -17.7003109699574 | etot = -13.2825374969719
+755000  ekin = 2.10287082583243 |  erot = 2.42269050537392 | epot = -17.808098775342 | etot = -13.2825374441357
+756000  ekin = 2.09556625459035 |  erot = 2.40575096267731 | epot = -17.7838546607744 | etot = -13.2825374435067
+757000  ekin = 2.11013463605079 |  erot = 2.39174642208689 | epot = -17.7844185011481 | etot = -13.2825374430104
+758000  ekin = 2.14991880608121 |  erot = 2.38537981475823 | epot = -17.8178360635602 | etot = -13.2825374427207
+759000  ekin = 2.21691275096553 |  erot = 2.38948785856312 | epot = -17.8889380522097 | etot = -13.2825374426811
+760000  ekin = 2.31141054899228 |  erot = 2.40468264922822 | epot = -17.9986306411391 | etot = -13.2825374429186
+761000  ekin = 2.43175472397619 |  erot = 2.42917556867249 | epot = -18.1434677360907 | etot = -13.282537443442
+762000  ekin = 2.57423243283704 |  erot = 2.45878794779634 | epot = -18.3155578248644 | etot = -13.2825374442311
+763000  ekin = 2.73317609373997 |  erot = 2.48721280702134 | epot = -18.5029263459876 | etot = -13.2825374452263
+764000  ekin = 2.90131643326679 |  erot = 2.50663479900723 | epot = -18.690488678594 | etot = -13.28253744632
+765000  ekin = 3.07040159566699 |  erot = 2.50879317366612 | epot = -18.8617322166939 | etot = -13.2825374473608
+766000  ekin = 3.23203071048149 |  erot = 2.48644536532744 | epot = -19.0010135239876 | etot = -13.2825374481786
+767000  ekin = 3.37856609507255 |  erot = 2.43498273995184 | epot = -19.0960862836549 | etot = -13.2825374486305
+768000  ekin = 3.50392633330507 |  erot = 2.35374465383522 | epot = -19.1402084357865 | etot = -13.2825374486462
+769000  ekin = 3.60408080015212 |  erot = 2.24656658386371 | epot = -19.1331848322651 | etot = -13.2825374482493
+770000  ekin = 3.67731902122504 |  erot = 2.12129309978206 | epot = -19.0811495685446 | etot = -13.2825374475374
+771000  ekin = 3.72500466537174 |  erot = 1.98803922980452 | epot = -18.9955813418785 | etot = -13.2825374467023
+772000  ekin = 3.73784328897891 |  erot = 1.84847100615872 | epot = -18.8688517432933 | etot = -13.2825374481557
+773000  ekin = 3.73518377850858 |  erot = 1.74399251375944 | epot = -18.761713737683 | etot = -13.2825374454149
+774000  ekin = 3.73326270400355 |  erot = 1.69319142559955 | epot = -18.7089915837464 | etot = -13.2825374541433
+775000  ekin = 3.70600761043796 |  erot = 1.6566239979388 | epot = -18.6451690563952 | etot = -13.2825374480184
+776000  ekin = 3.66620956029523 |  erot = 1.65229490555453 | epot = -18.6010419136787 | etot = -13.282537447829
+777000  ekin = 3.61649590749819 |  erot = 1.68124406448108 | epot = -18.5802774198126 | etot = -13.2825374478333
+778000  ekin = 3.55892172037955 |  erot = 1.74156460696009 | epot = -18.5830237753754 | etot = -13.2825374480357
+779000  ekin = 3.49505249872284 |  erot = 1.82861083535278 | epot = -18.6062007829277 | etot = -13.2825374488521
+780000  ekin = 3.42606052970244 |  erot = 1.93200454593087 | epot = -18.6406025252668 | etot = -13.2825374496335
+781000  ekin = 3.35141348725842 |  erot = 2.04005284573706 | epot = -18.6740037834645 | etot = -13.2825374504691
+782000  ekin = 3.2700234367696 |  erot = 2.14152553729048 | epot = -18.6940864252466 | etot = -13.2825374511865
+783000  ekin = 3.18141085684875 |  erot = 2.22636120811957 | epot = -18.690309516577 | etot = -13.2825374516087
+784000  ekin = 3.08656488529642 |  erot = 2.28735807349748 | epot = -18.6564604104105 | etot = -13.2825374516166
+785000  ekin = 2.98843914069599 |  erot = 2.32136711573499 | epot = -18.592343707635 | etot = -13.282537451204
+786000  ekin = 2.89178850824096 |  erot = 2.3295414984193 | epot = -18.5038674571453 | etot = -13.2825374504851
+787000  ekin = 2.8023307080712 |  erot = 2.31656731751225 | epot = -18.4014354752266 | etot = -13.2825374496432
+788000  ekin = 2.72556137551752 |  erot = 2.28924565772307 | epot = -18.2973444820957 | etot = -13.2825374488551
+789000  ekin = 2.6656985022175 |  erot = 2.25498711354848 | epot = -18.2032230640058 | etot = -13.2825374482399
+790000  ekin = 2.62507547599935 |  erot = 2.22062577794683 | epot = -18.1282387017979 | etot = -13.2825374478518
+791000  ekin = 2.60400664952963 |  erot = 2.19166523694291 | epot = -18.0782093341748 | etot = -13.2825374477022
+792000  ekin = 2.60095165935059 |  erot = 2.17186849882108 | epot = -18.0553576059557 | etot = -13.282537447784
+793000  ekin = 2.61278727243034 |  erot = 2.1630579474879 | epot = -18.0583826680031 | etot = -13.2825374480849
+794000  ekin = 2.63509078851047 |  erot = 2.16503786006958 | epot = -18.0826660971656 | etot = -13.2825374485855
+795000  ekin = 2.66245645585368 |  erot = 2.1756290014367 | epot = -18.1206229065374 | etot = -13.282537449247
+796000  ekin = 2.68895951870523 |  erot = 2.19088748025581 | epot = -18.1623844489478 | etot = -13.2825374499868
+797000  ekin = 2.70892452688332 |  erot = 2.2056406086122 | epot = -18.197102586158 | etot = -13.2825374506625
+798000  ekin = 2.71873874100197 |  erot = 2.21455364270924 | epot = -18.2158298332998 | etot = -13.2825374495886
+799000  ekin = 2.70000299973817 |  erot = 2.2105054534633 | epot = -18.1930459030985 | etot = -13.282537449897
+800000  ekin = 2.65392049094459 |  erot = 2.17300546859124 | epot = -18.1094633784201 | etot = -13.2825374188843
+801000  ekin = 2.82505345316557 |  erot = 2.13616134654269 | epot = -18.2437522542245 | etot = -13.2825374545162
+802000  ekin = 2.90470228885208 |  erot = 2.10953657420558 | epot = -18.2967762804394 | etot = -13.2825374173817
+803000  ekin = 2.96775259915972 |  erot = 2.08137573430732 | epot = -18.3316657516683 | etot = -13.2825374182013
+804000  ekin = 3.01419864043949 |  erot = 2.05336319944923 | epot = -18.3500992582319 | etot = -13.2825374183431
+805000  ekin = 3.03950260644552 |  erot = 2.02738087501351 | epot = -18.3494208998051 | etot = -13.2825374183461
+806000  ekin = 3.04147612131243 |  erot = 2.00524180159513 | epot = -18.3292553411016 | etot = -13.2825374181941
+807000  ekin = 3.02009152298814 |  erot = 1.98876426014739 | epot = -18.2913932010452 | etot = -13.2825374179097
+808000  ekin = 2.97716861753119 |  erot = 1.97979280799342 | epot = -18.2394988430722 | etot = -13.2825374175476
+809000  ekin = 2.91576405138726 |  erot = 1.98007542312432 | epot = -18.1783768916846 | etot = -13.282537417173
+810000  ekin = 2.83951999042134 |  erot = 1.99102014259852 | epot = -18.1130775498589 | etot = -13.282537416839
+811000  ekin = 2.75216924199515 |  erot = 2.01344070753323 | epot = -18.0481473661025 | etot = -13.2825374165741
+812000  ekin = 2.65727213726343 |  erot = 2.04739495988655 | epot = -17.987204513533 | etot = -13.282537416383
+813000  ekin = 2.55815479837528 |  erot = 2.09215794771562 | epot = -17.9328501623443 | etot = -13.2825374162534
+814000  ekin = 2.4579662372483 |  erot = 2.14630993623329 | epot = -17.8868135896497 | etot = -13.2825374161681
+815000  ekin = 2.35976627216073 |  erot = 2.20788718914275 | epot = -17.8501908774147 | etot = -13.2825374161112
+816000  ekin = 2.26657574981526 |  erot = 2.27454135627298 | epot = -17.8236545221636 | etot = -13.2825374160753
+817000  ekin = 2.18134946483051 |  erot = 2.3436713345316 | epot = -17.8075582154243 | etot = -13.2825374160622
+818000  ekin = 2.10686415434699 |  erot = 2.41251844145424 | epot = -17.8019200118806 | etot = -13.2825374160794
+819000  ekin = 2.04554497125477 |  erot = 2.47824070198672 | epot = -17.8063230893767 | etot = -13.2825374161352
+820000  ekin = 1.99927680186843 |  erot = 2.53799486411919 | epot = -17.8198090822204 | etot = -13.2825374162328
+821000  ekin = 1.96925307966866 |  erot = 2.58905270243613 | epot = -17.840843198472 | etot = -13.2825374163673
+822000  ekin = 1.95590272109404 |  erot = 2.62895986973405 | epot = -17.8674000073523 | etot = -13.2825374165242
+823000  ekin = 1.95890926741904 |  erot = 2.65572860619527 | epot = -17.8971752902976 | etot = -13.2825374166833
+824000  ekin = 1.977310461331 |  erot = 2.66804286174235 | epot = -17.9278907398948 | etot = -13.2825374168215
+825000  ekin = 2.00964945329754 |  erot = 2.66544750505568 | epot = -17.9576343752703 | etot = -13.2825374169171
+826000  ekin = 2.0541442314356 |  erot = 2.64849047615147 | epot = -17.9851721245422 | etot = -13.2825374169552
+827000  ekin = 2.10884212221679 |  erot = 2.61877894563757 | epot = -18.0101584847866 | etot = -13.2825374169322
+828000  ekin = 2.17172935733676 |  erot = 2.57890618406652 | epot = -18.0331729582634 | etot = -13.2825374168601
+829000  ekin = 2.24077304904372 |  erot = 2.5322165119978 | epot = -18.0555269778081 | etot = -13.2825374167666
+830000  ekin = 2.31389012815757 |  erot = 2.48241157684725 | epot = -18.0788391216955 | etot = -13.2825374166907
+831000  ekin = 2.38886546625953 |  erot = 2.43305573632076 | epot = -18.104458619251 | etot = -13.2825374166707
+832000  ekin = 2.46326915871406 |  erot = 2.38708705021977 | epot = -18.1328936256668 | etot = -13.282537416733
+833000  ekin = 2.53443656409172 |  erot = 2.34645691970375 | epot = -18.1634309006758 | etot = -13.2825374168804
+834000  ekin = 2.59956439097001 |  erot = 2.31199374937919 | epot = -18.1940955574388 | etot = -13.2825374170896
+835000  ekin = 2.65594316002407 |  erot = 2.28352232981187 | epot = -18.2220029071513 | etot = -13.2825374173153
+836000  ekin = 2.70130042716651 |  erot = 2.26019210855364 | epot = -18.2440299532235 | etot = -13.2825374175034
+837000  ekin = 2.73418787966583 |  erot = 2.24090837049561 | epot = -18.2576336677656 | etot = -13.2825374176041
+838000  ekin = 2.75431729315362 |  erot = 2.22474076448287 | epot = -18.2615954752233 | etot = -13.2825374175868
+839000  ekin = 2.76274241572831 |  erot = 2.21121141264461 | epot = -18.2564912458202 | etot = -13.2825374174473
+840000  ekin = 2.76179432909388 |  erot = 2.20041723497348 | epot = -18.2447489812793 | etot = -13.282537417212
+841000  ekin = 2.75470877418902 |  erot = 2.1929795872171 | epot = -18.2302257783439 | etot = -13.2825374169378
+842000  ekin = 2.74495192414829 |  erot = 2.18982916717498 | epot = -18.2173185080269 | etot = -13.2825374167036
+843000  ekin = 2.73536701720752 |  erot = 2.19185320338424 | epot = -18.2097576371796 | etot = -13.2825374165879
+844000  ekin = 2.72739699207957 |  erot = 2.19948517299773 | epot = -18.2094195817172 | etot = -13.2825374166399
+845000  ekin = 2.72069680081942 |  erot = 2.2123834314525 | epot = -18.2156176491199 | etot = -13.282537416848
+846000  ekin = 2.71335245842044 |  erot = 2.22935501274494 | epot = -18.2252448883063 | etot = -13.2825374171409
+847000  ekin = 2.70267547682563 |  erot = 2.24859000802352 | epot = -18.2338029022618 | etot = -13.2825374174127
+848000  ekin = 2.68627674917249 |  erot = 2.26812231570546 | epot = -18.2369364824441 | etot = -13.2825374175662
+849000  ekin = 2.66300406346419 |  erot = 2.28632293043157 | epot = -18.2318644114456 | etot = -13.2825374175499
+850000  ekin = 2.63341305155328 |  erot = 2.30223030137244 | epot = -18.218180770297 | etot = -13.2825374173713
+851000  ekin = 2.59966042962012 |  erot = 2.31561676234611 | epot = -18.1978146090528 | etot = -13.2825374170866
+852000  ekin = 2.5649330756416 |  erot = 2.32681511046273 | epot = -18.1742856028756 | etot = -13.2825374167712
+853000  ekin = 2.53268458711828 |  erot = 2.33642702442706 | epot = -18.1516490280431 | etot = -13.2825374164977
+854000  ekin = 2.50591352350999 |  erot = 2.34503055401556 | epot = -18.1334814938378 | etot = -13.2825374163123
+855000  ekin = 2.48667404327569 |  erot = 2.3529787337437 | epot = -18.1221901932468 | etot = -13.2825374162274
+856000  ekin = 2.47592780438371 |  erot = 2.3603420277346 | epot = -18.1188072483454 | etot = -13.2825374162271
+857000  ekin = 2.47367803113421 |  erot = 2.36697110010333 | epot = -18.1231865475261 | etot = -13.2825374162886
+858000  ekin = 2.47922391314762 |  erot = 2.37260088410896 | epot = -18.1343622136269 | etot = -13.2825374163703
+859000  ekin = 2.49150776537562 |  erot = 2.37701216170971 | epot = -18.1510573435355 | etot = -13.2825374164502
+860000  ekin = 2.50937686487663 |  erot = 2.38013993767848 | epot = -18.1720542190715 | etot = -13.2825374165164
+861000  ekin = 2.53170635734158 |  erot = 2.382118173112 | epot = -18.1963619470209 | etot = -13.2825374165673
+862000  ekin = 2.55742566397641 |  erot = 2.38328933411273 | epot = -18.2232524146946 | etot = -13.2825374166054
+863000  ekin = 2.58549482989182 |  erot = 2.38419488615669 | epot = -18.2522271326816 | etot = -13.2825374166331
+864000  ekin = 2.61488040894193 |  erot = 2.38555368952377 | epot = -18.2829715151176 | etot = -13.2825374166519
+865000  ekin = 2.64455846197211 |  erot = 2.38821849293994 | epot = -18.3153143715761 | etot = -13.282537416664
+866000  ekin = 2.67354800293375 |  erot = 2.39309523430222 | epot = -18.3491806539087 | etot = -13.2825374166727
+867000  ekin = 2.70096216873101 |  erot = 2.40101926625376 | epot = -18.3845188516697 | etot = -13.282537416685
+868000  ekin = 2.72584498237102 |  erot = 2.41260829133849 | epot = -18.4209906905118 | etot = -13.2825374168023
+869000  ekin = 2.74685098517846 |  erot = 2.42808376703703 | epot = -18.4574721690819 | etot = -13.2825374168664
+870000  ekin = 2.7633451632292 |  erot = 2.44707202924713 | epot = -18.492954609437 | etot = -13.2825374169607
+871000  ekin = 2.77488977650291 |  erot = 2.46856883210016 | epot = -18.52599602569 | etot = -13.2825374170869
+872000  ekin = 2.78115731189941 |  erot = 2.49101078905502 | epot = -18.5547055181929 | etot = -13.2825374172384
+873000  ekin = 2.78190152481948 |  erot = 2.51241399948397 | epot = -18.5768529417016 | etot = -13.2825374173982
+874000  ekin = 2.77696693727655 |  erot = 2.53063897251365 | epot = -18.5901433273283 | etot = -13.2825374175381
+875000  ekin = 2.76636320238677 |  erot = 2.54374754553387 | epot = -18.5926481655429 | etot = -13.2825374176222
+876000  ekin = 2.75040698328634 |  erot = 2.55039472458546 | epot = -18.5833391254864 | etot = -13.2825374176146
+877000  ekin = 2.72989722871737 |  erot = 2.55017286738757 | epot = -18.5626075135949 | etot = -13.28253741749
+878000  ekin = 2.70625700359845 |  erot = 2.54382115285145 | epot = -18.5326155736941 | etot = -13.2825374172442
+879000  ekin = 2.68156506710304 |  erot = 2.5332421375899 | epot = -18.4973446215902 | etot = -13.2825374168973
+880000  ekin = 2.65843100587721 |  erot = 2.52132217105652 | epot = -18.4622905934235 | etot = -13.2825374164897
+881000  ekin = 2.63972432917675 |  erot = 2.51160592655705 | epot = -18.4338676718058 | etot = -13.282537416072
+882000  ekin = 2.62822235346356 |  erot = 2.50790034757638 | epot = -18.4186601167335 | etot = -13.2825374156936
+883000  ekin = 2.62626662018779 |  erot = 2.51387422610971 | epot = -18.4226782616929 | etot = -13.2825374153954
+884000  ekin = 2.63550251587674 |  erot = 2.53269091102144 | epot = -18.4507308421049 | etot = -13.2825374152068
+885000  ekin = 2.65673814602945 |  erot = 2.56668643769325 | epot = -18.5059619988685 | etot = -13.2825374151458
+886000  ekin = 2.68991716922188 |  erot = 2.61709355073984 | epot = -18.5895481351839 | etot = -13.2825374152222
+887000  ekin = 2.73417552912835 |  erot = 2.6838152242605 | epot = -18.7005281688277 | etot = -13.2825374154388
+888000  ekin = 2.78795008305904 |  erot = 2.76526591420808 | epot = -18.8357534130565 | etot = -13.2825374157894
+889000  ekin = 2.84912017691373 |  erot = 2.85831711202064 | epot = -18.9899747051915 | etot = -13.2825374162572
+890000  ekin = 2.91517691409144 |  erot = 2.95839462905156 | epot = -19.1561089599533 | etot = -13.2825374168103
+891000  ekin = 2.98341766730812 |  erot = 3.05976765321724 | epot = -19.325722737928 | etot = -13.2825374174026
+892000  ekin = 3.05115351194122 |  erot = 3.15603968509377 | epot = -19.4897306150129 | etot = -13.2825374179779
+893000  ekin = 3.11590366932995 |  erot = 3.24080527058909 | epot = -19.6392463583964 | etot = -13.2825374184774
+894000  ekin = 3.17554452677574 |  erot = 3.30838806048503 | epot = -19.7664700061104 | etot = -13.2825374188496
+895000  ekin = 3.22839008199059 |  erot = 3.35454380329715 | epot = -19.8654713043472 | etot = -13.2825374190595
+896000  ekin = 3.27319974841242 |  erot = 3.37700709675264 | epot = -19.9327442642579 | etot = -13.2825374190928
+897000  ekin = 3.30912548213112 |  erot = 3.37578333286277 | epot = -19.967446233953 | etot = -13.2825374189591
+898000  ekin = 3.33561719165196 |  erot = 3.3531309986516 | epot = -19.9712856089931 | etot = -13.2825374186895
+899000  ekin = 3.35230310065721 |  erot = 3.31323476899373 | epot = -19.9480752879843 | etot = -13.2825374183334
+900000  ekin = 3.35886034343544 |  erot = 3.26162723368974 | epot = -19.9030249950731 | etot = -13.2825374179479
+901000  ekin = 3.35489762596209 |  erot = 3.20446448625264 | epot = -19.8418995298029 | etot = -13.2825374175882
+902000  ekin = 3.33988398696538 |  erot = 3.14778460706124 | epot = -19.7702060113224 | etot = -13.2825374172958
+903000  ekin = 3.31316641783821 |  erot = 3.09687096396604 | epot = -19.6925747988938 | etot = -13.2825374170895
+904000  ekin = 3.27411465308455 |  erot = 3.05580881507587 | epot = -19.6124608851232 | etot = -13.2825374169628
+905000  ekin = 3.22240761769978 |  erot = 3.02727711778411 | epot = -19.5322221523689 | etot = -13.282537416885
+906000  ekin = 3.15843123273498 |  erot = 3.01257047454492 | epot = -19.4535391240911 | etot = -13.2825374168112
+907000  ekin = 3.08369712964382 |  erot = 3.01180553940022 | epot = -19.3780400857413 | etot = -13.2825374166972
+908000  ekin = 3.00113487274611 |  erot = 3.02423547951158 | epot = -19.3079077687759 | etot = -13.2825374165182
+909000  ekin = 2.91509126886064 |  erot = 3.0485809791401 | epot = -19.2462096642835 | etot = -13.2825374162828
+910000  ekin = 2.83091809167562 |  erot = 3.08328866526031 | epot = -19.1967441729738 | etot = -13.2825374160379
+911000  ekin = 2.7541604271422 |  erot = 3.1266566210814 | epot = -19.1633544640806 | etot = -13.282537415857
+912000  ekin = 2.68982240100996 |  erot = 3.1767030385921 | epot = -19.1490628553551 | etot = -13.2825374157531
+913000  ekin = 2.64026279373643 |  erot = 3.23106967523778 | epot = -19.1538698849232 | etot = -13.282537415949
+914000  ekin = 2.60494541465082 |  erot = 3.28757760697213 | epot = -19.1750604377642 | etot = -13.2825374161413
+915000  ekin = 2.58331294239456 |  erot = 3.34356245911015 | epot = -19.2094128182448 | etot = -13.2825374167401
+916000  ekin = 2.57222527647779 |  erot = 3.39542630316431 | epot = -19.2501889969159 | etot = -13.2825374172738
+917000  ekin = 2.56717379817942 |  erot = 3.43991413449175 | epot = -19.2896253504428 | etot = -13.2825374177716
+918000  ekin = 2.56366862210109 |  erot = 3.47431911616615 | epot = -19.3205251564115 | etot = -13.2825374181443
+919000  ekin = 2.55808580304574 |  erot = 3.49688251813148 | epot = -19.3375057395072 | etot = -13.28253741833
+920000  ekin = 2.54828083364558 |  erot = 3.5070678678649 | epot = -19.3378861198184 | etot = -13.2825374183079
+921000  ekin = 2.53385837590705 |  erot = 3.50557961685233 | epot = -19.3219754108608 | etot = -13.2825374181014
+922000  ekin = 2.51606053239869 |  erot = 3.49409623216883 | epot = -19.2926941823441 | etot = -13.2825374177766
+923000  ekin = 2.49728908788132 |  erot = 3.47476611576438 | epot = -19.2545926210732 | etot = -13.2825374174275
+924000  ekin = 2.48035717202194 |  erot = 3.44958564398511 | epot = -19.2124802331591 | etot = -13.2825374171521
+925000  ekin = 2.46765713254659 |  erot = 3.41982437264767 | epot = -19.1700189222178 | etot = -13.2825374170235
+926000  ekin = 2.46048446158288 |  erot = 3.38566546873097 | epot = -19.1286873473806 | etot = -13.2825374170668
+927000  ekin = 2.45872404317125 |  erot = 3.34617863031278 | epot = -19.0874400907354 | etot = -13.2825374172514
+928000  ekin = 2.46097855171065 |  erot = 3.29964380838023 | epot = -19.0431597775946 | etot = -13.2825374175038
+929000  ekin = 2.46505358069594 |  erot = 3.24413140257229 | epot = -18.991722401002 | etot = -13.2825374177338
+930000  ekin = 2.46859437787823 |  erot = 3.17816487157566 | epot = -18.9292966673187 | etot = -13.2825374178649
+931000  ekin = 2.46965047267191 |  erot = 3.10127887080617 | epot = -18.8534667613313 | etot = -13.2825374178532
+932000  ekin = 2.4670173255647 |  erot = 3.01434778959557 | epot = -18.7639025328451 | etot = -13.2825374176848
+933000  ekin = 2.46031519134382 |  erot = 2.9197399878057 | epot = -18.6625925965562 | etot = -13.2825374174067
+934000  ekin = 2.44985996562476 |  erot = 2.82081794784481 | epot = -18.5532153305218 | etot = -13.2825374170523
+935000  ekin = 2.436420580333 |  erot = 2.72162862765433 | epot = -18.4405866246576 | etot = -13.2825374166703
+936000  ekin = 2.42095423708767 |  erot = 2.62651830215161 | epot = -18.3300099555418 | etot = -13.2825374163026
+937000  ekin = 2.40438434932027 |  erot = 2.53973621279557 | epot = -18.226657978095 | etot = -13.2825374159791
+938000  ekin = 2.38744919935998 |  erot = 2.4651292336249 | epot = -18.135115848703 | etot = -13.2825374157181
+939000  ekin = 2.37062067073867 |  erot = 2.40593643839711 | epot = -18.0590945246642 | etot = -13.2825374155285
+940000  ekin = 2.35407564445261 |  erot = 2.36465978724872 | epot = -18.0012728471164 | etot = -13.2825374154151
+941000  ekin = 2.33770002396805 |  erot = 2.3429775907629 | epot = -17.9632150301122 | etot = -13.2825374153812
+942000  ekin = 2.3211100477539 |  erot = 2.34167204177044 | epot = -17.9453195049536 | etot = -13.2825374154293
+943000  ekin = 2.30368578977883 |  erot = 2.36056240878928 | epot = -17.9467856141281 | etot = -13.28253741556
+944000  ekin = 2.28462216192276 |  erot = 2.39846175869457 | epot = -17.965621336385 | etot = -13.2825374157677
+945000  ekin = 2.2630091294477 |  erot = 2.45319770839139 | epot = -17.9987442538757 | etot = -13.2825374160366
+946000  ekin = 2.23795189081835 |  erot = 2.52174524491464 | epot = -18.0422345520714 | etot = -13.2825374163384
+947000  ekin = 2.20873145000821 |  erot = 2.60050188215201 | epot = -18.0917707487932 | etot = -13.282537416633
+948000  ekin = 2.17498954570766 |  erot = 2.68569096156255 | epot = -18.1432179241464 | etot = -13.2825374168762
+949000  ekin = 2.13690579381781 |  erot = 2.77382147859291 | epot = -18.1932646894412 | etot = -13.2825374170305
+950000  ekin = 2.09532426392926 |  erot = 2.86208910103834 | epot = -18.2399507820441 | etot = -13.2825374170765
+951000  ekin = 2.05179334892108 |  erot = 2.94860198731117 | epot = -18.2829327532513 | etot = -13.282537417019
+952000  ekin = 2.00850116617196 |  erot = 3.03236285196215 | epot = -18.3234014350193 | etot = -13.2825374168852
+953000  ekin = 1.96811370411823 |  erot = 3.11301524923778 | epot = -18.3636663700751 | etot = -13.2825374167191
+954000  ekin = 1.93354422096465 |  erot = 3.19043207950452 | epot = -18.4065137170385 | etot = -13.2825374165694
+955000  ekin = 1.90769299354898 |  erot = 3.26426019429227 | epot = -18.4544906043215 | etot = -13.2825374164802
+956000  ekin = 1.89319483668346 |  erot = 3.3335310510213 | epot = -18.5092633041882 | etot = -13.2825374164834
+957000  ekin = 1.89220136687493 |  erot = 3.39641763043281 | epot = -18.5711564139026 | etot = -13.2825374165948
+958000  ekin = 1.90621184327196 |  erot = 3.45018116338437 | epot = -18.6389304234696 | etot = -13.2825374168133
+959000  ekin = 1.93595602572738 |  erot = 3.49131884016615 | epot = -18.7098122830149 | etot = -13.2825374171214
+960000  ekin = 1.98132739808155 |  erot = 3.51589596586286 | epot = -18.7797607814332 | etot = -13.2825374174888
+961000  ekin = 2.04135467404736 |  erot = 3.52022622800403 | epot = -18.8441183199515 | etot = -13.2825374179001
+962000  ekin = 2.11395441310799 |  erot = 3.50134462367084 | epot = -18.8978364550807 | etot = -13.2825374183019
+963000  ekin = 2.19624676899701 |  erot = 3.45688460164827 | epot = -18.9356687892675 | etot = -13.2825374186222
+964000  ekin = 2.28502253915305 |  erot = 3.38607259923977 | epot = -18.9536325572173 | etot = -13.2825374188245
+965000  ekin = 2.37703902445876 |  erot = 3.290048679397 | epot = -18.9496251223776 | etot = -13.2825374185219
+966000  ekin = 2.47063968725093 |  erot = 3.1723513983338 | epot = -18.9255285040288 | etot = -13.2825374184441
+967000  ekin = 2.56372995923146 |  erot = 3.03797961445187 | epot = -18.8842469918799 | etot = -13.2825374181965
+968000  ekin = 2.65424153344269 |  erot = 2.89333166097639 | epot = -18.8301106122161 | etot = -13.282537417797
+969000  ekin = 2.74102206186552 |  erot = 2.74597895251273 | epot = -18.7695384316796 | etot = -13.2825374173014
+970000  ekin = 2.82317857356224 |  erot = 2.604190086995 | epot = -18.7099060774559 | etot = -13.2825374168987
+971000  ekin = 2.8994689638118 |  erot = 2.4760495859706 | epot = -18.6580559662902 | etot = -13.2825374165078
+972000  ekin = 2.9692788351105 |  erot = 2.36783972481189 | epot = -18.6196559761964 | etot = -13.282537416274
+973000  ekin = 3.03160430536472 |  erot = 2.2837390116559 | epot = -18.5978807332491 | etot = -13.2825374162285
+974000  ekin = 3.08487810189262 |  erot = 2.22552920107224 | epot = -18.5929447193212 | etot = -13.2825374163564
+975000  ekin = 3.12708218339791 |  erot = 2.19270938701088 | epot = -18.6023289870154 | etot = -13.2825374166067
+976000  ekin = 3.15606698313496 |  erot = 2.18294126797245 | epot = -18.6215456680199 | etot = -13.2825374169125
+977000  ekin = 3.16994500148915 |  erot = 2.19267118134068 | epot = -18.6451536000414 | etot = -13.2825374172116
+978000  ekin = 3.16742946230438 |  erot = 2.21776877388408 | epot = -18.6677356536463 | etot = -13.2825374174579
+979000  ekin = 3.14804045634032 |  erot = 2.25406876454721 | epot = -18.6846466385122 | etot = -13.2825374176247
+980000  ekin = 3.11216367300116 |  erot = 2.29776911310777 | epot = -18.6924702038109 | etot = -13.282537417702
+981000  ekin = 3.06099214892659 |  erot = 2.3456929996696 | epot = -18.6892225662862 | etot = -13.28253741769
+982000  ekin = 2.99639964718071 |  erot = 2.39544433336442 | epot = -18.6743813981403 | etot = -13.2825374175951
+983000  ekin = 2.92078844001815 |  erot = 2.44547840699747 | epot = -18.6488042644435 | etot = -13.2825374174279
+984000  ekin = 2.83693459158518 |  erot = 2.49508912549767 | epot = -18.6145611342876 | etot = -13.2825374172048
+985000  ekin = 2.74783419632812 |  erot = 2.5443043349293 | epot = -18.574675948205 | etot = -13.2825374169476
+986000  ekin = 2.65654531631453 |  erot = 2.59369131479764 | epot = -18.5327740477957 | etot = -13.2825374166835
+987000  ekin = 2.56602543639744 |  erot = 2.64409903932047 | epot = -18.4926618921587 | etot = -13.2825374164408
+988000  ekin = 2.47897321242724 |  erot = 2.69638105728562 | epot = -18.4578916859573 | etot = -13.2825374162445
+989000  ekin = 2.39763961356463 |  erot = 2.75059396001095 | epot = -18.4307709898088 | etot = -13.2825374162332
+990000  ekin = 2.32368779513216 |  erot = 2.8060334288419 | epot = -18.4122586401602 | etot = -13.2825374161862
+991000  ekin = 2.25825301239778 |  erot = 2.86226671700632 | epot = -18.403057145624 | etot = -13.2825374162199
+992000  ekin = 2.20187988804497 |  erot = 2.91825634883864 | epot = -18.40267365322 | etot = -13.2825374163364
+993000  ekin = 2.15452775813786 |  erot = 2.97231721272995 | epot = -18.4093823873994 | etot = -13.2825374165316
+994000  ekin = 2.1156117684003 |  erot = 3.02214023540268 | epot = -18.4202894205965 | etot = -13.2825374167935
+995000  ekin = 2.0840816135671 |  erot = 3.0648940369717 | epot = -18.4315130676401 | etot = -13.2825374171013
+996000  ekin = 2.05854312781033 |  erot = 3.09743221589021 | epot = -18.4385127611221 | etot = -13.2825374174216
+997000  ekin = 2.03742523644506 |  erot = 3.11662356541409 | epot = -18.4365862195703 | etot = -13.2825374177112
+998000  ekin = 2.0191844917443 |  erot = 3.11978989754515 | epot = -18.4215118072117 | etot = -13.2825374179223
+999000  ekin = 2.00252382756565 |  erot = 3.10518925660486 | epot = -18.3902505021827 | etot = -13.2825374180121
+1000000  ekin = 1.98658902728357 |  erot = 3.07244218051013 | epot = -18.341568625748 | etot = -13.2825374179543
+ 1000000  0.088292846   -1.1874188  0.041070751   -1.0221862 -7.1515284e-05 
+Loop time of 31.8631 on 4 procs for 1000000 steps with 16 atoms
+
+Performance: 27116.007 tau/day, 31384.268 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.7557     | 14.198     | 24.52      | 210.8 | 44.56
+Bond    | 0.22678    | 0.45105    | 0.74273    |  29.9 |  1.42
+Neigh   | 0.00012    | 0.00012675 | 0.00013    |   0.0 |  0.00
+Comm    | 2.6837     | 2.8338     | 3.0258     |   7.8 |  8.89
+Output  | 2e-05      | 2.75e-05   | 3e-05      |   0.0 |  0.00
+Modify  | 0.43472    | 0.8763     | 1.3871     |  38.7 |  2.75
+Other   |            | 13.5       |            |       | 42.38
+
+Nlocal:    4 ave 7 max 1 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:    10.5 ave 12 max 9 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    38.75 ave 63 max 11 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+
+Total # of neighbors = 155
+Ave neighs/atom = 9.6875
+Ave special neighs/atom = 3.75
+Neighbor list builds = 6
+Dangerous builds = 0
+
+#write_restart config.${number}.*
+Total wall time: 0:00:31
diff --git a/examples/python/in.fix_python_invoke_neighlist b/examples/python/in.fix_python_invoke_neighlist
new file mode 100644
index 0000000000..50f1d52c33
--- /dev/null
+++ b/examples/python/in.fix_python_invoke_neighlist
@@ -0,0 +1,72 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+region		box block 0 2 0 2 0 2
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 3.0 87287
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.1 bin
+
+neigh_modify	every 20 delay 0 check no
+
+python         post_force_callback here """
+from __future__ import print_function
+from lammps import lammps
+
+def post_force_callback(lmp, v):
+  try:
+    import os
+    pid = os.getpid()
+    pid_prefix = "[{}] ".format(pid)
+
+    L = lammps(ptr=lmp)
+    t = L.extract_global("ntimestep", 0)
+    print(pid_prefix, "### POST_FORCE ###", t)
+
+    #mylist = L.get_neighlist(0)
+    mylist = L.find_pair_neighlist("lj/cut", request=0)
+    print(pid_prefix, mylist)
+    nlocal = L.extract_global("nlocal", 0)
+    nghost = L.extract_global("nghost", 0)
+    ntypes = L.extract_global("ntypes", 0)
+    mass = L.numpy.extract_atom_darray("mass", ntypes+1)
+    atype = L.numpy.extract_atom_iarray("type", nlocal+nghost)
+    x = L.numpy.extract_atom_darray("x", nlocal+nghost, dim=3)
+    v = L.numpy.extract_atom_darray("v", nlocal+nghost, dim=3)
+    f = L.numpy.extract_atom_darray("f", nlocal+nghost, dim=3)
+
+    for iatom, numneigh, neighs in mylist:
+      print(pid_prefix, "- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ",  numneigh, "Neighbors")
+      for jatom in neighs:
+        if jatom < nlocal:
+            print(pid_prefix, "    *  ", jatom, x[jatom], v[jatom], f[jatom])
+        else:
+            print(pid_prefix, "    * [GHOST]", jatom, x[jatom], v[jatom], f[jatom])
+  except Exception as e:
+    print(e)
+"""
+
+fix		1 all nve
+fix     3 all python/invoke 50 post_force post_force_callback
+
+#dump		id all atom 1 dump.melt
+
+#dump		2 all image 1 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 1 movie.mpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+thermo		1
+run		100
diff --git a/examples/rigid/in.rigid.gravity b/examples/rigid/in.rigid.gravity
new file mode 100644
index 0000000000..1094681f18
--- /dev/null
+++ b/examples/rigid/in.rigid.gravity
@@ -0,0 +1,63 @@
+#Pour composite granular particles on flat wall
+
+newton		on
+atom_style	sphere
+atom_modify	map array sort 0 0
+
+thermo_modify	flush yes
+units 		si  
+
+variable	minrad equal 0.5
+variable	maxrad equal 1.4
+
+variable 	skin equal 0.3*${maxrad}
+
+boundary	p p f
+region		reg block 0 20 0 20 0 200 units box
+create_box	1 reg
+
+fix             prop all property/atom mol ghost yes
+
+variable	dumpfreq equal 1000
+variable	logfreq equal 1000
+
+pair_style	gran/hooke/history 4e5 NULL 1e2 NULL 0.5 0
+pair_coeff	* *
+
+timestep 	0.0001
+
+group		particles type 1
+atom_modify     first particles
+
+neighbor        ${skin} bin
+group		rigid type 1
+neigh_modify	every 1 delay 0 check yes exclude molecule/intra all 
+
+thermo 		${logfreq}
+thermo_style	custom step cpu atoms ke
+thermo_modify	flush yes lost warn
+
+comm_modify	vel yes cutoff 3
+
+molecule	mymol molecule.data
+region		pourreg block 5 15 5 15 80 100 side in units box
+
+#Note: in versions prior to 1/2020, the 'disable' keyword to fix/gravity
+# and the 'gravity' keyword to fix rigid/small were not available.
+# These settings produce undesirable behavior, where gravity can induce
+# torque on rigid bodies.
+#fix		gravfix all gravity 9.8 vector 0 0 -1 #disable
+#fix		rigidfix all rigid/small molecule mol mymol #gravity gravfix
+
+#The correct behavior is recovered with the following settings:
+fix		gravfix all gravity 9.8 vector 0 0 -1 disable
+fix		rigidfix all rigid/small molecule mol mymol gravity gravfix
+
+fix		pourfix all pour 5 0 1234 region pourreg mol mymol rigid rigidfix
+
+fix		zwall all wall/gran hooke/history 4000.0 NULL 100.0 NULL 0.5 0 zplane 0.1 NULL
+
+#dump		1 all custom 1000 molecule_pour.dump id type mass radius x y z fx fy fz
+
+run		100000
+
diff --git a/examples/rigid/molecule.data b/examples/rigid/molecule.data
new file mode 100644
index 0000000000..e0677b0f63
--- /dev/null
+++ b/examples/rigid/molecule.data
@@ -0,0 +1,41 @@
+LAMMPS data file created for rigid body molecule template
+
+5 atoms
+
+2.3388800000000005 mass
+
+6.002239704473936 4.99 4.989999999999999 com
+
+116.79265620480001 144.26721336320003 144.26721336320006 -70.05220681600004 -70.05220681600002 -58.238345888000005 inertia
+
+Coords
+
+1 5 5 5
+2 5.1 5.0 5.0
+3 5.2 5.0 5.0
+4 6.2 5.0 5.0
+5 7.2 5.0 5.0
+
+Types
+
+1 1
+2 1
+3 1
+4 1
+5 1
+
+Diameters
+
+1 1.0
+2 0.9
+3 1.2
+4 1.2
+5 1.0
+
+Masses
+
+1 0.5235987755982988
+2 0.3817035074111599
+3 0.9047786842338602
+4 0.9047786842338602
+5 0.5235987755982988
diff --git a/examples/snap/in.snap.compute b/examples/snap/in.snap.compute
new file mode 100644
index 0000000000..e698a134a6
--- /dev/null
+++ b/examples/snap/in.snap.compute
@@ -0,0 +1,100 @@
+# Demonstrate bispectrum computes
+
+# initialize simulation
+
+variable 	nsteps index 0
+variable 	nrep equal 1
+variable 	a equal 2.0
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable 	nx equal ${nrep}
+variable 	ny equal ${nrep}
+variable 	nz equal ${nrep}
+
+boundary	p p p
+
+atom_modify	map hash
+lattice         bcc $a
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	2 box
+create_atoms	2 box
+
+mass 		* 180.88
+
+displace_atoms 	all random 0.1 0.1 0.1 123456
+
+# choose SNA parameters
+
+variable 	twojmax equal 2
+variable 	rcutfac equal 1.0
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	radelem1 equal 2.3
+variable 	radelem2 equal 2.0
+variable	wj1 equal 1.0
+variable	wj2 equal 0.96
+variable	quadratic equal 0
+variable	bzero equal 0
+variable	switch equal 0
+variable 	snap_options string &
+"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"
+
+# set up dummy potential to satisfy cutoff
+
+pair_style 	zero ${rcutfac}
+pair_coeff 	* *
+
+# set up reference potential
+
+variable 	zblcutinner equal 4
+variable 	zblcutouter equal 4.8
+variable 	zblz equal 73
+pair_style 	zbl ${zblcutinner} ${zblcutouter}
+pair_coeff 	* * ${zblz} ${zblz}
+
+# set up per-atom computes
+
+compute 	b all sna/atom ${snap_options}
+compute 	vb all snav/atom ${snap_options}
+compute 	db all snad/atom ${snap_options}
+
+# perform sums over atoms
+
+group 		snapgroup1 type 1
+group 		snapgroup2 type 2
+compute         bsum1 snapgroup1 reduce sum c_b[*]
+compute         bsum2 snapgroup2 reduce sum c_b[*]
+# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector
+# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
+compute		vbsum all reduce sum c_vb[*]
+# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
+variable	db_2_30 equal c_db[2][30]
+
+# set up compute snap generating global array
+
+compute 	snap all snap ${snap_options}
+fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
+
+thermo 		100
+
+# test output:   1: total potential energy
+#                2: xy component of stress tensor
+#                3: Sum(B_{000}^i, all i of type 2) 
+#                4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)
+#                5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)
+#
+#                followed by 5 counterparts from compute snap
+
+thermo_style	custom &
+		pe            pxy            c_bsum2[1]   c_vbsum[60]    v_db_2_30 &
+		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] 
+thermo_modify 	norm no
+
+# dump 		mydump_db all custom 1000 dump_db id c_db[*]
+# dump_modify 	mydump_db sort id
+
+# Run MD
+
+run             ${nsteps}
diff --git a/examples/snap/in.snap.compute.quadratic b/examples/snap/in.snap.compute.quadratic
new file mode 100644
index 0000000000..00e46bd3a8
--- /dev/null
+++ b/examples/snap/in.snap.compute.quadratic
@@ -0,0 +1,100 @@
+# Demonstrate bispectrum computes
+
+# initialize simulation
+
+variable 	nsteps index 0
+variable 	nrep equal 1
+variable 	a equal 2.0
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable 	nx equal ${nrep}
+variable 	ny equal ${nrep}
+variable 	nz equal ${nrep}
+
+boundary	p p p
+
+atom_modify	map hash
+lattice         bcc $a
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box	2 box
+create_atoms	2 box
+
+mass 		* 180.88
+
+displace_atoms 	all random 0.1 0.1 0.1 123456
+
+# choose SNA parameters
+
+variable 	twojmax equal 2
+variable 	rcutfac equal 1.0
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	radelem1 equal 2.3
+variable 	radelem2 equal 2.0
+variable	wj1 equal 1.0
+variable	wj2 equal 0.96
+variable	quadratic equal 1
+variable	bzero equal 0
+variable	switch equal 0
+variable 	snap_options string &
+"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"
+
+# set up dummy potential to satisfy cutoff
+
+pair_style 	zero ${rcutfac}
+pair_coeff 	* *
+
+# set up reference potential
+
+variable 	zblcutinner equal 4
+variable 	zblcutouter equal 4.8
+variable 	zblz equal 73
+pair_style 	zbl ${zblcutinner} ${zblcutouter}
+pair_coeff 	* * ${zblz} ${zblz}
+
+# set up per-atom computes
+
+compute 	b all sna/atom ${snap_options}
+compute 	vb all snav/atom ${snap_options}
+compute 	db all snad/atom ${snap_options}
+
+# perform sums over atoms
+
+group 		snapgroup1 type 1
+group 		snapgroup2 type 2
+compute         bsum1 snapgroup1 reduce sum c_b[*]
+compute         bsum2 snapgroup2 reduce sum c_b[*]
+# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector
+# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
+compute		vbsum all reduce sum c_vb[*]
+# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
+variable	db_2_120 equal c_db[2][120]
+
+# set up compute snap generating global array
+
+compute 	snap all snap ${snap_options}
+fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
+
+thermo 		100
+
+# test output:   1: total potential energy
+#                2: xy component of stress tensor
+#                3: Sum(0.5*(B_{222}^i)^2, all i of type 2) 
+#                4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) 
+#                5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2)
+#
+#                followed by 5 counterparts from compute snap
+
+thermo_style	custom &
+		pe            pxy            c_bsum2[20]   c_vbsum[240]   v_db_2_120 & 
+		c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40]
+thermo_modify 	norm no
+
+# dump 		mydump_db all custom 1000 dump_db id c_db[*]
+# dump_modify 	mydump_db sort id
+
+# Run MD
+
+run             ${nsteps}
diff --git a/examples/snap/log.27Nov18.snap.compute.g++.1 b/examples/snap/log.27Nov18.snap.compute.g++.1
new file mode 100644
index 0000000000..b189c552da
--- /dev/null
+++ b/examples/snap/log.27Nov18.snap.compute.g++.1
@@ -0,0 +1,198 @@
+LAMMPS (20 Nov 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate bispectrum computes
+
+# initialize simulation
+
+variable 	nsteps index 0
+variable 	nrep equal 1
+variable 	a equal 2.0
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable 	nx equal ${nrep}
+variable 	nx equal 1
+variable 	ny equal ${nrep}
+variable 	ny equal 1
+variable 	nz equal ${nrep}
+variable 	nz equal 1
+
+boundary	p p p
+
+atom_modify	map hash
+lattice         bcc $a
+lattice         bcc 2
+Lattice spacing in x,y,z = 2 2 2
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 1 0 ${ny} 0 ${nz}
+region		box block 0 1 0 1 0 ${nz}
+region		box block 0 1 0 1 0 1
+create_box	2 box
+Created orthogonal box = (0 0 0) to (2 2 2)
+  1 by 1 by 1 MPI processor grid
+create_atoms	2 box
+Created 2 atoms
+  create_atoms CPU = 0.000478029 secs
+
+mass 		* 180.88
+
+displace_atoms 	all random 0.1 0.1 0.1 123456
+
+# choose SNA parameters
+
+variable 	twojmax equal 2
+variable 	rcutfac equal 1.0
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	radelem1 equal 2.3
+variable 	radelem2 equal 2.0
+variable	wj1 equal 1.0
+variable	wj2 equal 0.96
+variable	quadratic equal 0
+variable	bzero equal 0
+variable	switch equal 0
+variable 	snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"
+1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+
+# set up dummy potential to satisfy cutoff
+
+pair_style 	zero ${rcutfac}
+pair_style 	zero 1
+pair_coeff 	* *
+
+# set up reference potential
+
+variable 	zblcutinner equal 4
+variable 	zblcutouter equal 4.8
+variable 	zblz equal 73
+pair_style 	zbl ${zblcutinner} ${zblcutouter}
+pair_style 	zbl 4 ${zblcutouter}
+pair_style 	zbl 4 4.8
+pair_coeff 	* * ${zblz} ${zblz}
+pair_coeff 	* * 73 ${zblz}
+pair_coeff 	* * 73 73
+
+# set up per-atom computes
+
+compute 	b all sna/atom ${snap_options}
+compute 	b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+compute 	vb all snav/atom ${snap_options}
+compute 	vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+compute 	db all snad/atom ${snap_options}
+compute 	db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+
+# perform sums over atoms
+
+group 		snapgroup1 type 1
+0 atoms in group snapgroup1
+group 		snapgroup2 type 2
+2 atoms in group snapgroup2
+compute         bsum1 snapgroup1 reduce sum c_b[*]
+compute         bsum2 snapgroup2 reduce sum c_b[*]
+# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector
+# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
+compute		vbsum all reduce sum c_vb[*]
+# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
+variable	db_2_30 equal c_db[2][30]
+
+# set up compute snap generating global array
+
+compute 	snap all snap ${snap_options}
+compute 	snap all snap 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
+
+thermo 		100
+
+# test output:   1: total potential energy
+#                2: xy component of stress tensor
+#                3: Sum(B_{000}^i, all i of type 2)
+#                4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)
+#                5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)
+#
+#                followed by 5 counterparts from compute snap
+
+thermo_style	custom 		pe            pxy            c_bsum2[1]   c_vbsum[60]    v_db_2_30 		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10]
+thermo_modify 	norm no
+
+# dump 		mydump_db all custom 1000 dump_db id c_db[*]
+# dump_modify 	mydump_db sort id
+
+# Run MD
+
+run             ${nsteps}
+run             0
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.8
+  ghost atom cutoff = 6.8
+  binsize = 3.4, bins = 1 1 1
+  5 neighbor lists, perpetual/occasional/extra = 1 4 0
+  (1) pair zbl, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute snav/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute snad/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (5) compute snap, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes
+PotEng Pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] 
+   322.86952    1505558.1    364182.88    381.32218   -855.04473    322.86952    1505558.1    364182.88    381.32218   -855.04473 
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms
+
+104.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.537e-07  |            |       |100.00
+
+Nlocal:    2 ave 2 max 2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    853 ave 853 max 853 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    330 ave 330 max 330 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  660 ave 660 max 660 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 660
+Ave neighs/atom = 330
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/snap/log.27Nov18.snap.compute.g++.4 b/examples/snap/log.27Nov18.snap.compute.g++.4
new file mode 100644
index 0000000000..f979123b2a
--- /dev/null
+++ b/examples/snap/log.27Nov18.snap.compute.g++.4
@@ -0,0 +1,199 @@
+LAMMPS (20 Nov 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate bispectrum computes
+
+# initialize simulation
+
+variable 	nsteps index 0
+variable 	nrep equal 1
+variable 	a equal 2.0
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable 	nx equal ${nrep}
+variable 	nx equal 1
+variable 	ny equal ${nrep}
+variable 	ny equal 1
+variable 	nz equal ${nrep}
+variable 	nz equal 1
+
+boundary	p p p
+
+atom_modify	map hash
+lattice         bcc $a
+lattice         bcc 2
+Lattice spacing in x,y,z = 2 2 2
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 1 0 ${ny} 0 ${nz}
+region		box block 0 1 0 1 0 ${nz}
+region		box block 0 1 0 1 0 1
+create_box	2 box
+Created orthogonal box = (0 0 0) to (2 2 2)
+  1 by 2 by 2 MPI processor grid
+create_atoms	2 box
+Created 2 atoms
+  create_atoms CPU = 0.000610113 secs
+
+mass 		* 180.88
+
+displace_atoms 	all random 0.1 0.1 0.1 123456
+
+# choose SNA parameters
+
+variable 	twojmax equal 2
+variable 	rcutfac equal 1.0
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	radelem1 equal 2.3
+variable 	radelem2 equal 2.0
+variable	wj1 equal 1.0
+variable	wj2 equal 0.96
+variable	quadratic equal 0
+variable	bzero equal 0
+variable	switch equal 0
+variable 	snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"
+1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+
+# set up dummy potential to satisfy cutoff
+
+pair_style 	zero ${rcutfac}
+pair_style 	zero 1
+pair_coeff 	* *
+
+# set up reference potential
+
+variable 	zblcutinner equal 4
+variable 	zblcutouter equal 4.8
+variable 	zblz equal 73
+pair_style 	zbl ${zblcutinner} ${zblcutouter}
+pair_style 	zbl 4 ${zblcutouter}
+pair_style 	zbl 4 4.8
+pair_coeff 	* * ${zblz} ${zblz}
+pair_coeff 	* * 73 ${zblz}
+pair_coeff 	* * 73 73
+
+# set up per-atom computes
+
+compute 	b all sna/atom ${snap_options}
+compute 	b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+compute 	vb all snav/atom ${snap_options}
+compute 	vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+compute 	db all snad/atom ${snap_options}
+compute 	db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+
+# perform sums over atoms
+
+group 		snapgroup1 type 1
+0 atoms in group snapgroup1
+group 		snapgroup2 type 2
+2 atoms in group snapgroup2
+compute         bsum1 snapgroup1 reduce sum c_b[*]
+compute         bsum2 snapgroup2 reduce sum c_b[*]
+# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector
+# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
+compute		vbsum all reduce sum c_vb[*]
+# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
+variable	db_2_30 equal c_db[2][30]
+
+# set up compute snap generating global array
+
+compute 	snap all snap ${snap_options}
+compute 	snap all snap 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0
+fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
+
+thermo 		100
+
+# test output:   1: total potential energy
+#                2: xy component of stress tensor
+#                3: Sum(B_{000}^i, all i of type 2)
+#                4: xy component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j)
+#                5: z component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2)
+#
+#                followed by 5 counterparts from compute snap
+
+thermo_style	custom 		pe            pxy            c_bsum2[1]   c_vbsum[60]    v_db_2_30 		c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10]
+thermo_modify 	norm no
+
+# dump 		mydump_db all custom 1000 dump_db id c_db[*]
+# dump_modify 	mydump_db sort id
+
+# Run MD
+
+run             ${nsteps}
+run             0
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.8
+  ghost atom cutoff = 6.8
+  binsize = 3.4, bins = 1 1 1
+  5 neighbor lists, perpetual/occasional/extra = 1 4 0
+  (1) pair zbl, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute snav/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute snad/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (5) compute snap, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:936)
+Per MPI rank memory allocation (min/avg/max) = 8.211 | 8.254 | 8.295 Mbytes
+PotEng Pxy c_bsum2[1] c_vbsum[60] v_db_2_30 c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] c_snap[7][10] 
+   322.86952    1505558.1    364182.88    381.32218   -855.04473    322.86952    1505558.1    364182.88    381.32218   -855.04473 
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 2 atoms
+
+104.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.384e-06  |            |       |100.00
+
+Nlocal:    0.5 ave 1 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    734.5 ave 735 max 734 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    82.5 ave 177 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+FullNghs:  165 ave 330 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 660
+Ave neighs/atom = 330
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.1 b/examples/snap/log.27Nov18.snap.compute.quadratic.g++.1
new file mode 100644
index 0000000000..c2054023ed
--- /dev/null
+++ b/examples/snap/log.27Nov18.snap.compute.quadratic.g++.1
@@ -0,0 +1,198 @@
+LAMMPS (20 Nov 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate bispectrum computes
+
+# initialize simulation
+
+variable 	nsteps index 0
+variable 	nrep equal 1
+variable 	a equal 2.0
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable 	nx equal ${nrep}
+variable 	nx equal 1
+variable 	ny equal ${nrep}
+variable 	ny equal 1
+variable 	nz equal ${nrep}
+variable 	nz equal 1
+
+boundary	p p p
+
+atom_modify	map hash
+lattice         bcc $a
+lattice         bcc 2
+Lattice spacing in x,y,z = 2 2 2
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 1 0 ${ny} 0 ${nz}
+region		box block 0 1 0 1 0 ${nz}
+region		box block 0 1 0 1 0 1
+create_box	2 box
+Created orthogonal box = (0 0 0) to (2 2 2)
+  1 by 1 by 1 MPI processor grid
+create_atoms	2 box
+Created 2 atoms
+  create_atoms CPU = 0.000473976 secs
+
+mass 		* 180.88
+
+displace_atoms 	all random 0.1 0.1 0.1 123456
+
+# choose SNA parameters
+
+variable 	twojmax equal 2
+variable 	rcutfac equal 1.0
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	radelem1 equal 2.3
+variable 	radelem2 equal 2.0
+variable	wj1 equal 1.0
+variable	wj2 equal 0.96
+variable	quadratic equal 1
+variable	bzero equal 0
+variable	switch equal 0
+variable 	snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"
+1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+
+# set up dummy potential to satisfy cutoff
+
+pair_style 	zero ${rcutfac}
+pair_style 	zero 1
+pair_coeff 	* *
+
+# set up reference potential
+
+variable 	zblcutinner equal 4
+variable 	zblcutouter equal 4.8
+variable 	zblz equal 73
+pair_style 	zbl ${zblcutinner} ${zblcutouter}
+pair_style 	zbl 4 ${zblcutouter}
+pair_style 	zbl 4 4.8
+pair_coeff 	* * ${zblz} ${zblz}
+pair_coeff 	* * 73 ${zblz}
+pair_coeff 	* * 73 73
+
+# set up per-atom computes
+
+compute 	b all sna/atom ${snap_options}
+compute 	b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+compute 	vb all snav/atom ${snap_options}
+compute 	vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+compute 	db all snad/atom ${snap_options}
+compute 	db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+
+# perform sums over atoms
+
+group 		snapgroup1 type 1
+0 atoms in group snapgroup1
+group 		snapgroup2 type 2
+2 atoms in group snapgroup2
+compute         bsum1 snapgroup1 reduce sum c_b[*]
+compute         bsum2 snapgroup2 reduce sum c_b[*]
+# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector
+# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
+compute		vbsum all reduce sum c_vb[*]
+# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
+variable	db_2_120 equal c_db[2][120]
+
+# set up compute snap generating global array
+
+compute 	snap all snap ${snap_options}
+compute 	snap all snap 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
+
+thermo 		100
+
+# test output:   1: total potential energy
+#                2: xy component of stress tensor
+#                3: Sum(0.5*(B_{222}^i)^2, all i of type 2)
+#                4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j)
+#                5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2)
+#
+#                followed by 5 counterparts from compute snap
+
+thermo_style	custom 		pe            pxy            c_bsum2[20]   c_vbsum[240]   v_db_2_120 		c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40]
+thermo_modify 	norm no
+
+# dump 		mydump_db all custom 1000 dump_db id c_db[*]
+# dump_modify 	mydump_db sort id
+
+# Run MD
+
+run             ${nsteps}
+run             0
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.8
+  ghost atom cutoff = 6.8
+  binsize = 3.4, bins = 1 1 1
+  5 neighbor lists, perpetual/occasional/extra = 1 4 0
+  (1) pair zbl, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute snav/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute snad/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (5) compute snap, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 21.78 | 21.78 | 21.78 Mbytes
+PotEng Pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] 
+   322.86952    1505558.1 4.2492771e+08    7860489.6    -17625699    322.86952    1505558.1 4.2492771e+08    7860489.6    -17625699 
+Loop time of 2.14577e-06 on 1 procs for 0 steps with 2 atoms
+
+93.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.146e-06  |            |       |100.00
+
+Nlocal:    2 ave 2 max 2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    853 ave 853 max 853 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    330 ave 330 max 330 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  660 ave 660 max 660 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 660
+Ave neighs/atom = 330
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/snap/log.27Nov18.snap.compute.quadratic.g++.4 b/examples/snap/log.27Nov18.snap.compute.quadratic.g++.4
new file mode 100644
index 0000000000..819397f745
--- /dev/null
+++ b/examples/snap/log.27Nov18.snap.compute.quadratic.g++.4
@@ -0,0 +1,199 @@
+LAMMPS (20 Nov 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate bispectrum computes
+
+# initialize simulation
+
+variable 	nsteps index 0
+variable 	nrep equal 1
+variable 	a equal 2.0
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable 	nx equal ${nrep}
+variable 	nx equal 1
+variable 	ny equal ${nrep}
+variable 	ny equal 1
+variable 	nz equal ${nrep}
+variable 	nz equal 1
+
+boundary	p p p
+
+atom_modify	map hash
+lattice         bcc $a
+lattice         bcc 2
+Lattice spacing in x,y,z = 2 2 2
+region		box block 0 ${nx} 0 ${ny} 0 ${nz}
+region		box block 0 1 0 ${ny} 0 ${nz}
+region		box block 0 1 0 1 0 ${nz}
+region		box block 0 1 0 1 0 1
+create_box	2 box
+Created orthogonal box = (0 0 0) to (2 2 2)
+  1 by 2 by 2 MPI processor grid
+create_atoms	2 box
+Created 2 atoms
+  create_atoms CPU = 0.000118971 secs
+
+mass 		* 180.88
+
+displace_atoms 	all random 0.1 0.1 0.1 123456
+
+# choose SNA parameters
+
+variable 	twojmax equal 2
+variable 	rcutfac equal 1.0
+variable 	rfac0 equal 0.99363
+variable 	rmin0 equal 0
+variable 	radelem1 equal 2.3
+variable 	radelem2 equal 2.0
+variable	wj1 equal 1.0
+variable	wj2 equal 0.96
+variable	quadratic equal 1
+variable	bzero equal 0
+variable	switch equal 0
+variable 	snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}"
+1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch}
+1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+
+# set up dummy potential to satisfy cutoff
+
+pair_style 	zero ${rcutfac}
+pair_style 	zero 1
+pair_coeff 	* *
+
+# set up reference potential
+
+variable 	zblcutinner equal 4
+variable 	zblcutouter equal 4.8
+variable 	zblz equal 73
+pair_style 	zbl ${zblcutinner} ${zblcutouter}
+pair_style 	zbl 4 ${zblcutouter}
+pair_style 	zbl 4 4.8
+pair_coeff 	* * ${zblz} ${zblz}
+pair_coeff 	* * 73 ${zblz}
+pair_coeff 	* * 73 73
+
+# set up per-atom computes
+
+compute 	b all sna/atom ${snap_options}
+compute 	b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+compute 	vb all snav/atom ${snap_options}
+compute 	vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+compute 	db all snad/atom ${snap_options}
+compute 	db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+
+# perform sums over atoms
+
+group 		snapgroup1 type 1
+0 atoms in group snapgroup1
+group 		snapgroup2 type 2
+2 atoms in group snapgroup2
+compute         bsum1 snapgroup1 reduce sum c_b[*]
+compute         bsum2 snapgroup2 reduce sum c_b[*]
+# fix 		bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector
+# fix 		bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
+compute		vbsum all reduce sum c_vb[*]
+# fix 		vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
+variable	db_2_120 equal c_db[2][120]
+
+# set up compute snap generating global array
+
+compute 	snap all snap ${snap_options}
+compute 	snap all snap 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0
+fix 		snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector
+
+thermo 		100
+
+# test output:   1: total potential energy
+#                2: xy component of stress tensor
+#                3: Sum(0.5*(B_{222}^i)^2, all i of type 2)
+#                4: xy component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j)
+#                5: z component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2)
+#
+#                followed by 5 counterparts from compute snap
+
+thermo_style	custom 		pe            pxy            c_bsum2[20]   c_vbsum[240]   v_db_2_120 		c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40]
+thermo_modify 	norm no
+
+# dump 		mydump_db all custom 1000 dump_db id c_db[*]
+# dump_modify 	mydump_db sort id
+
+# Run MD
+
+run             ${nsteps}
+run             0
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.8
+  ghost atom cutoff = 6.8
+  binsize = 3.4, bins = 1 1 1
+  5 neighbor lists, perpetual/occasional/extra = 1 4 0
+  (1) pair zbl, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+  (2) compute sna/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (3) compute snav/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (4) compute snad/atom, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (5) compute snap, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:936)
+Per MPI rank memory allocation (min/avg/max) = 19.7 | 19.74 | 19.78 Mbytes
+PotEng Pxy c_bsum2[20] c_vbsum[240] v_db_2_120 c_snap[1][41] c_snap[13][41] c_snap[1][40] c_snap[13][40] c_snap[7][40] 
+   322.86952    1505558.1 4.2492771e+08    7860489.6    -17625699    322.86952    1505558.1 4.2492771e+08    7860489.6    -17625699 
+Loop time of 2.80142e-06 on 4 procs for 0 steps with 2 atoms
+
+107.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.801e-06  |            |       |100.00
+
+Nlocal:    0.5 ave 1 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    734.5 ave 735 max 734 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    82.5 ave 177 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+FullNghs:  165 ave 330 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 660
+Ave neighs/atom = 330
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/lib/gpu/Makefile.lammps.standard b/lib/gpu/Makefile.lammps.standard
index 1ceb93b342..9526e8e373 100644
--- a/lib/gpu/Makefile.lammps.standard
+++ b/lib/gpu/Makefile.lammps.standard
@@ -7,5 +7,5 @@ endif
 
 gpu_SYSINC =
 gpu_SYSLIB =  -lcudart -lcuda
-gpu_SYSPATH = -L$(CUDA_HOME)/lib64
+gpu_SYSPATH = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 
diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux
index 7001c6d8b9..a26fbe114c 100644
--- a/lib/gpu/Makefile.linux
+++ b/lib/gpu/Makefile.linux
@@ -54,7 +54,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 CUDA_PRECISION = -D_SINGLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) -Xcompiler -fPIC
 
 CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC
diff --git a/lib/gpu/Makefile.linux.double b/lib/gpu/Makefile.linux.double
index e65647f160..05f083697d 100644
--- a/lib/gpu/Makefile.linux.double
+++ b/lib/gpu/Makefile.linux.double
@@ -32,7 +32,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 CUDA_PRECISION = -D_DOUBLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
diff --git a/lib/gpu/Makefile.linux.mixed b/lib/gpu/Makefile.linux.mixed
index a036b84ee3..ca414f1fc1 100644
--- a/lib/gpu/Makefile.linux.mixed
+++ b/lib/gpu/Makefile.linux.mixed
@@ -32,7 +32,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 CUDA_PRECISION = -D_SINGLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
diff --git a/lib/gpu/Makefile.linux.single b/lib/gpu/Makefile.linux.single
index 808647cea7..1b349faac2 100644
--- a/lib/gpu/Makefile.linux.single
+++ b/lib/gpu/Makefile.linux.single
@@ -32,7 +32,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 CUDA_PRECISION = -D_SINGLE_SINGLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi
index 2f75ca0e2b..ba50170f39 100644
--- a/lib/gpu/Makefile.linux_multi
+++ b/lib/gpu/Makefile.linux_multi
@@ -40,7 +40,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 CUDA_PRECISION = -D_SINGLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC) -Xcompiler "-fPIC -std=c++98"
 
 CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC
diff --git a/lib/gpu/Makefile.mac b/lib/gpu/Makefile.mac
index f9f8d5179a..b571e8d85a 100644
--- a/lib/gpu/Makefile.mac
+++ b/lib/gpu/Makefile.mac
@@ -14,7 +14,7 @@ NVCC = nvcc -m64
 CUDA_ARCH = -arch=sm_11
 CUDA_PRECISION = -D_SINGLE_SINGLE
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib
+CUDA_LIB = -L$(CUDA_HOME)/lib -L$(CUDA_HOME)/lib/stubs
 CUDA_OPTS = -DUNIX -DUCL_NO_EXIT -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -m64
diff --git a/lib/gpu/Makefile.serial b/lib/gpu/Makefile.serial
index 99153fc471..b0cfb3c86b 100644
--- a/lib/gpu/Makefile.serial
+++ b/lib/gpu/Makefile.serial
@@ -34,7 +34,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 CUDA_PRECISION = -D_SINGLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64 -L../../src/STUBS -lmpi_stubs
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs -L../../src/STUBS -lmpi_stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math $(LMP_INC)
 
 CUDR_CPP = g++ -DMPI_GERYON -DUCL_NO_EXIT -fPIC -I../../src/STUBS
diff --git a/lib/gpu/Makefile.shannon b/lib/gpu/Makefile.shannon
index 22c2dc89d7..b14bd01ec2 100644
--- a/lib/gpu/Makefile.shannon
+++ b/lib/gpu/Makefile.shannon
@@ -32,7 +32,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 CUDA_PRECISION = -D_DOUBLE_DOUBLE
 
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
diff --git a/lib/gpu/Makefile.xk7 b/lib/gpu/Makefile.xk7
index 0b9f029399..f3050575e1 100644
--- a/lib/gpu/Makefile.xk7
+++ b/lib/gpu/Makefile.xk7
@@ -14,7 +14,7 @@ CUDA_ARCH = -arch=sm_35
 
 CUDA_PRECISION = -D_SINGLE_DOUBLE
 CUDA_INCLUDE = -I$(CUDA_HOME)/include
-CUDA_LIB = -L$(CUDA_HOME)/lib64
+CUDA_LIB = -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib64/stubs
 CUDA_OPTS = -DUNIX -O3 --use_fast_math
 
 CUDR_CPP = CC -DCUDA_PROXY -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK
diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile
index 233f43380f..65dcae7bdb 100644
--- a/lib/gpu/Nvidia.makefile
+++ b/lib/gpu/Nvidia.makefile
@@ -82,7 +82,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \
        $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \
        $(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \
        $(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \
-       $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o
+       $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o \
+       $(OBJ_DIR)/lal_lj_tip4p_long.o $(OBJ_DIR)/lal_lj_tip4p_long_ext.o
 
 CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
        $(OBJ_DIR)/atom.cubin $(OBJ_DIR)/atom_cubin.h \
@@ -143,7 +144,8 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \
        $(OBJ_DIR)/lj_expand_coul_long.cubin $(OBJ_DIR)/lj_expand_coul_long_cubin.h \
        $(OBJ_DIR)/coul_long_cs.cubin $(OBJ_DIR)/coul_long_cs_cubin.h \
        $(OBJ_DIR)/born_coul_long_cs.cubin $(OBJ_DIR)/born_coul_long_cs_cubin.h \
-       $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h
+       $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h \
+       $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long_cubin.h
 
 all: $(OBJ_DIR) $(GPU_LIB) $(EXECS)
 
@@ -297,6 +299,18 @@ $(OBJ_DIR)/lal_lj.o: $(ALL_H) lal_lj.h lal_lj.cpp $(OBJ_DIR)/lj_cubin.h $(OBJ_DI
 $(OBJ_DIR)/lal_lj_ext.o: $(ALL_H) lal_lj.h lal_lj_ext.cpp lal_base_atomic.h
 	$(CUDR) -o $@ -c lal_lj_ext.cpp -I$(OBJ_DIR)
 
+$(OBJ_DIR)/lj_tip4p_long.cubin: lal_lj_tip4p_long.cu lal_precision.h lal_preprocessor.h
+	$(CUDA) --cubin -DNV_KERNEL -o $@ lal_lj_tip4p_long.cu
+
+$(OBJ_DIR)/lj_tip4p_long_cubin.h: $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long.cubin
+	$(BIN2C)  -c -n lj_tip4p_long $(OBJ_DIR)/lj_tip4p_long.cubin > $(OBJ_DIR)/lj_tip4p_long_cubin.h
+
+$(OBJ_DIR)/lal_lj_tip4p_long.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long.cpp  $(OBJ_DIR)/lj_tip4p_long_cubin.h $(OBJ_DIR)/lal_base_atomic.o
+	$(CUDR) -o $@ -c lal_lj_tip4p_long.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_lj_tip4p_long_ext.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long_ext.cpp lal_base_atomic.h
+	$(CUDR) -o $@ -c lal_lj_tip4p_long_ext.cpp -I$(OBJ_DIR)
+
 $(OBJ_DIR)/lj_coul.cubin: lal_lj_coul.cu lal_precision.h lal_preprocessor.h
 	$(CUDA) --cubin -DNV_KERNEL -o $@ lal_lj_coul.cu
 
diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile
index 86991a1e98..1b1932858b 100644
--- a/lib/gpu/Opencl.makefile
+++ b/lib/gpu/Opencl.makefile
@@ -71,7 +71,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \
        $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \
        $(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \
        $(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \
-       $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o
+       $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o \
+       $(OBJ_DIR)/lal_lj_tip4p_long.o $(OBJ_DIR)/lal_lj_tip4p_long_ext.o
 
 KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \
        $(OBJ_DIR)/neighbor_cpu_cl.h $(OBJ_DIR)/pppm_cl.h \
@@ -102,7 +103,8 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \
        $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h \
        $(OBJ_DIR)/ufm_cl.h  $(OBJ_DIR)/dipole_long_lj_cl.h \
        $(OBJ_DIR)/lj_expand_coul_long_cl.h $(OBJ_DIR)/coul_long_cs_cl.h \
-       $(OBJ_DIR)/born_coul_long_cs_cl.h $(OBJ_DIR)/born_coul_wolf_cs_cl.h
+       $(OBJ_DIR)/born_coul_long_cs_cl.h $(OBJ_DIR)/born_coul_wolf_cs_cl.h \
+       $(OBJ_DIR)/lj_tip4p_long_cl.h
 
 
 OCL_EXECS = $(BIN_DIR)/ocl_get_devices
@@ -202,6 +204,15 @@ $(OBJ_DIR)/lal_lj.o: $(ALL_H) lal_lj.h lal_lj.cpp  $(OBJ_DIR)/lj_cl.h $(OBJ_DIR)
 $(OBJ_DIR)/lal_lj_ext.o: $(ALL_H) lal_lj.h lal_lj_ext.cpp lal_base_atomic.h
 	$(OCL) -o $@ -c lal_lj_ext.cpp -I$(OBJ_DIR)
 
+$(OBJ_DIR)/lj_tip4p_long_cl.h: lal_lj_tip4p_long.cu $(PRE1_H)
+	$(BSH) ./geryon/file_to_cstr.sh lj_tip4p_long $(PRE1_H) lal_lj_tip4p_long.cu $(OBJ_DIR)/lj_tip4p_long_cl.h;
+
+$(OBJ_DIR)/lal_lj_tip4p_long.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long.cpp  $(OBJ_DIR)/lj_tip4p_long_cl.h $(OBJ_DIR)/lj_tip4p_long_cl.h $(OBJ_DIR)/lal_base_atomic.o
+	$(OCL) -o $@ -c lal_lj_tip4p_long.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_lj_tip4p_long_ext.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long_ext.cpp lal_base_atomic.h
+	$(OCL) -o $@ -c lal_lj_tip4p_long_ext.cpp -I$(OBJ_DIR)
+
 $(OBJ_DIR)/lj_coul_cl.h: lal_lj_coul.cu $(PRE1_H)
 	$(BSH) ./geryon/file_to_cstr.sh lj_coul $(PRE1_H) lal_lj_coul.cu $(OBJ_DIR)/lj_coul_cl.h;
 
diff --git a/lib/gpu/README b/lib/gpu/README
index 6cc386270d..2d98749a40 100644
--- a/lib/gpu/README
+++ b/lib/gpu/README
@@ -3,7 +3,7 @@
                   --------------------------------
                      
                        W. Michael Brown (ORNL)
-                        Trung Dac Nguyen (ORNL)
+                        Trung Dac Nguyen (ORNL/Northwestern)
                           Peng Wang (NVIDIA)
                        Axel Kohlmeyer (Temple)
                          Steve Plimpton (SNL)
@@ -129,7 +129,8 @@ that ships with the CUDA toolkit, but also with the CUDA driver library
 on the head node of a GPU cluster, this library may not be installed,
 so you may need to copy it over from one of the compute nodes (best into
 this directory). Recent CUDA toolkits starting from CUDA 9 provide a dummy
-libcuda.so library, that can be used for linking (but not for running).
+libcuda.so library (typically under $(CUDA_HOME)/lib64/stubs), that can be used for
+linking.
 
 The gpu library supports 3 precision modes as determined by 
 the CUDA_PRECISION variable:
diff --git a/lib/gpu/geryon/ocl_device.h b/lib/gpu/geryon/ocl_device.h
index 14455e38a5..e414e7b69c 100644
--- a/lib/gpu/geryon/ocl_device.h
+++ b/lib/gpu/geryon/ocl_device.h
@@ -28,6 +28,14 @@
 #include <vector>
 #include <iostream>
 
+/* We default to OpenCL 1.2 as target version for now as
+ * there are known issues with OpenCL 2.0 and later.
+ * This is also to silence warnings from generic OpenCL headers */
+
+#if !defined(CL_TARGET_OPENCL_VERSION)
+#define CL_TARGET_OPENCL_VERSION 120
+#endif
+
 #ifdef __APPLE__
 #include <OpenCL/cl.h>
 #include <OpenCL/cl_platform.h>
diff --git a/lib/gpu/geryon/ocl_macros.h b/lib/gpu/geryon/ocl_macros.h
index 5fb7665817..aeff689859 100644
--- a/lib/gpu/geryon/ocl_macros.h
+++ b/lib/gpu/geryon/ocl_macros.h
@@ -4,6 +4,14 @@
 #include <cstdio>
 #include <cassert>
 
+/* We default to OpenCL 1.2 as target version for now as
+ * there are known issues with OpenCL 2.0 and later.
+ * This is also to silence warnings from generic OpenCL headers */
+
+#if !defined(CL_TARGET_OPENCL_VERSION)
+#define CL_TARGET_OPENCL_VERSION 120
+#endif
+
 #ifdef __APPLE__
 #include <OpenCL/cl.h>
 #else
diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp
index eb4dae636f..eb0eab87b6 100644
--- a/lib/gpu/lal_base_atomic.cpp
+++ b/lib/gpu/lal_base_atomic.cpp
@@ -26,15 +26,16 @@ BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0)  {
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
   pair_program=NULL;
+  ucl_device=NULL;
 }
 
 template <class numtyp, class acctyp>
 BaseAtomicT::~BaseAtomic() {
   delete ans;
   delete nbor;
-  if (pair_program) delete pair_program;
   k_pair_fast.clear();
   k_pair.clear();
+  if (pair_program) delete pair_program;
 }
 
 template <class numtyp, class acctyp>
@@ -78,6 +79,8 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  if (ucl_device!=device->gpu) _compiled=false;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp
index 17f30a7047..52e8ae2d89 100644
--- a/lib/gpu/lal_base_charge.cpp
+++ b/lib/gpu/lal_base_charge.cpp
@@ -26,15 +26,16 @@ BaseChargeT::BaseCharge() : _compiled(false), _max_bytes(0) {
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
   pair_program=NULL;
+  ucl_device=NULL;
 }
 
 template <class numtyp, class acctyp>
 BaseChargeT::~BaseCharge() {
   delete ans;
   delete nbor;
-  if (pair_program) delete pair_program;
   k_pair_fast.clear();
   k_pair.clear();
+  if (pair_program) delete pair_program;
 }
 
 template <class numtyp, class acctyp>
@@ -78,6 +79,8 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  if (ucl_device!=device->gpu) _compiled=false;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp
index a4b0bf3c37..ed71029e68 100644
--- a/lib/gpu/lal_base_dipole.cpp
+++ b/lib/gpu/lal_base_dipole.cpp
@@ -26,15 +26,16 @@ BaseDipoleT::BaseDipole() : _compiled(false), _max_bytes(0) {
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
   pair_program=NULL;
+  ucl_device=NULL;
 }
 
 template <class numtyp, class acctyp>
 BaseDipoleT::~BaseDipole() {
   delete ans;
   delete nbor;
-  if (pair_program) delete pair_program;
   k_pair_fast.clear();
   k_pair.clear();
+  if (pair_program) delete pair_program;
 }
 
 template <class numtyp, class acctyp>
@@ -79,6 +80,8 @@ int BaseDipoleT::init_atomic(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  if (ucl_device!=device->gpu) _compiled=false;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp
index bf4533ad1a..c0d7ad47bc 100644
--- a/lib/gpu/lal_base_dpd.cpp
+++ b/lib/gpu/lal_base_dpd.cpp
@@ -26,15 +26,16 @@ BaseDPDT::BaseDPD() : _compiled(false), _max_bytes(0) {
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
   pair_program=NULL;
+  ucl_device=NULL;
 }
 
 template <class numtyp, class acctyp>
 BaseDPDT::~BaseDPD() {
   delete ans;
   delete nbor;
-  if (pair_program) delete pair_program;
   k_pair_fast.clear();
   k_pair.clear();
+  if (pair_program) delete pair_program;
 }
 
 template <class numtyp, class acctyp>
@@ -79,6 +80,8 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  if (ucl_device!=device->gpu) _compiled=false;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp
index dc32383264..abc8807a8b 100644
--- a/lib/gpu/lal_base_ellipsoid.cpp
+++ b/lib/gpu/lal_base_ellipsoid.cpp
@@ -36,6 +36,7 @@ BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) {
   nbor_program=NULL;
   ellipsoid_program=NULL;
   lj_program=NULL;
+  ucl_device=NULL;
 }
 
 template <class numtyp, class acctyp>
@@ -92,7 +93,9 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall,
                   max_nbors,cell_size,true,1);
   if (success!=0)
     return success;
-  
+
+  if (ucl_device!=device->gpu) _compiled=false;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp
index 1715fc3074..0b4dbdc89a 100644
--- a/lib/gpu/lal_base_three.cpp
+++ b/lib/gpu/lal_base_three.cpp
@@ -28,6 +28,7 @@ BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) {
   ans2=new Answer<numtyp,acctyp>();
   #endif
   pair_program=NULL;
+  ucl_device=NULL;
 }
 
 template <class numtyp, class acctyp>
@@ -37,12 +38,12 @@ BaseThreeT::~BaseThree() {
   #ifdef THREE_CONCURRENT
   delete ans2;
   #endif
-  if (pair_program) delete pair_program;
   k_three_center.clear();
   k_three_end.clear();
   k_three_end_vatom.clear();
   k_pair.clear();
   k_short_nbor.clear();
+  if (pair_program) delete pair_program;
 }
 
 template <class numtyp, class acctyp>
@@ -94,6 +95,8 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
+  if (ucl_device!=device->gpu) _compiled=false;
+
   ucl_device=device->gpu;
   atom=&device->atom;
 
diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp
new file mode 100644
index 0000000000..208d0ecbb0
--- /dev/null
+++ b/lib/gpu/lal_lj_tip4p_long.cpp
@@ -0,0 +1,372 @@
+/**************************************************************************
+                               lj_tip4p_long.cpp
+                             -------------------
+                              V. Nikolskiy (HSE)
+
+  Class for acceleration of the lj/tip4p/long pair style
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : thevsevak@gmail.com
+***************************************************************************/
+
+#if defined(USE_OPENCL)
+#include "lj_tip4p_long_cl.h"
+#elif defined(USE_CUDART)
+const char *lj_tip4p=0;
+#else
+#include "lj_tip4p_long_cubin.h"
+#endif
+
+#include "lal_lj_tip4p_long.h"
+#include <cassert>
+using namespace LAMMPS_AL;
+#define LJTIP4PLongT LJ_TIP4PLong<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+LJTIP4PLongT::LJ_TIP4PLong(): BaseCharge<numtyp,acctyp>(), _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+LJTIP4PLongT::~LJ_TIP4PLong() {
+  clear();
+}
+
+template <class numtyp, class acctyp>
+int LJTIP4PLongT::bytes_per_atom(const int max_nbors) const {
+  return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int LJTIP4PLongT::init(const int ntypes,
+    double **host_cutsq, double **host_lj1,
+    double **host_lj2, double **host_lj3,
+    double **host_lj4, double **host_offset,
+    double *host_special_lj, const int nlocal,
+    const int tH, const int tO,
+    const double a, const double qd,
+    const int nall, const int max_nbors,
+    const int maxspecial, const double cell_size,
+    const double gpu_split, FILE *_screen,
+    double **host_cut_ljsq,
+    const double host_cut_coulsq, const double host_cut_coulsqplus,
+    double *host_special_coul, const double qqrd2e,
+    const double g_ewald, int map_size, int max_same) {
+  int success;
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
+                            _screen,lj_tip4p_long,"k_lj_tip4p_long");
+  if (success!=0)
+    return success;
+  k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib");
+  k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh");
+  k_pair_newsite.set_function(*this->pair_program,"k_lj_tip4p_newsite");
+
+  TypeH = tH;
+  TypeO = tO;
+  alpha = a;
+  qdist = qd;
+
+  // If atom type constants fit in shared memory use fast kernel
+  int lj_types=ntypes;
+  shared_types=false;
+//  int max_shared_types=this->device->max_shared_types();
+//  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
+//    lj_types=max_shared_types;
+//    shared_types=true;
+//  }
+  _lj_types=lj_types;
+
+  // Allocate a host write buffer for data initialization
+  UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
+                               UCL_WRITE_ONLY);
+
+  for (int i=0; i<lj_types*lj_types; i++)
+    host_write[i]=0.0;
+
+  lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
+                         host_cut_ljsq);
+
+  lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4,
+                         host_offset);
+
+  cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack1(ntypes,lj_types,cutsq,host_write,host_cutsq);
+
+  sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
+  for (int i=0; i<4; i++) {
+    host_write[i]=host_special_lj[i];
+    host_write[i+4]=host_special_coul[i];
+  }
+  ucl_copy(sp_lj,host_write,8,false);
+
+  //force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE);
+
+  _qqrd2e=qqrd2e;
+  _g_ewald=g_ewald;
+  cut_coulsq = host_cut_coulsq;
+  cut_coulsqplus = host_cut_coulsqplus;
+
+  hneight.alloc(nall*4,*(this->ucl_device), UCL_READ_WRITE);
+  m.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
+  ansO.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
+
+  this->tag.alloc(nall,*(this->ucl_device), UCL_READ_ONLY);
+  this->atom_sametag.alloc(max_same, *(this->ucl_device), UCL_READ_ONLY);
+  this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_ONLY);
+
+  _allocated=true;
+  this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+cutsq.row_bytes()+
+      sp_lj.row_bytes() + hneight.row_bytes()+m.row_bytes()+
+      this->tag.row_bytes()+this->atom_sametag.row_bytes() +
+      this->map_array.row_bytes();
+  return 0;
+}
+
+
+template <class numtyp, class acctyp>
+void LJTIP4PLongT::clear() {
+  if (!_allocated)
+    return;
+  _allocated=false;
+
+  lj1.clear();
+  lj3.clear();
+  sp_lj.clear();
+  cutsq.clear();
+  hneight.clear();
+  m.clear();
+  tag.clear();
+  atom_sametag.clear();
+  map_array.clear();
+  ansO.clear();
+  //force_comp.clear();
+
+  k_pair_distrib.clear();
+  k_pair_reneigh.clear();
+  k_pair_newsite.clear();
+
+  this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double LJTIP4PLongT::host_memory_usage() const {
+  return this->host_memory_usage_atomic()+sizeof(LJ_TIP4PLong<numtyp,acctyp>);
+}
+
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
+  // Compute the block size and grid size to keep all cores busy
+  const int BX=this->block_size();
+  int eflag, vflag;
+  if (_eflag)
+    eflag=1;
+  else
+    eflag=0;
+
+  if (_vflag)
+    vflag=1;
+  else
+    vflag=0;
+
+  int ainum=this->ans->inum();
+  const int nall = this->atom->nall();
+  int nbor_pitch=this->nbor->nbor_pitch();
+  this->time_pair.start();
+  int GX;
+  GX=static_cast<int>(ceil(static_cast<double>(nall)/BX));
+  if (t_ago == 0) {
+    this->k_pair_reneigh.set_size(GX,BX);
+    this->k_pair_reneigh.run(&this->atom->x,
+        &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+        &nall, &ainum,&nbor_pitch, &this->_threads_per_atom,
+        &hneight, &m, &TypeO, &TypeH,
+        &tag, &map_array, &atom_sametag);
+  }
+  this->k_pair_newsite.set_size(GX,BX);
+  this->k_pair_newsite.run(&this->atom->x,
+          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+          &nall, &ainum,
+          &nbor_pitch, &this->_threads_per_atom,
+          &hneight, &m, &TypeO, &TypeH, &alpha,
+          &this->atom->q, &tag, &map_array,
+          &atom_sametag);
+
+  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+  this->k_pair.set_size(GX,BX);
+  if (vflag) {
+          this->ansO.resize_ib(ainum*3);
+  } else {
+          this->ansO.resize_ib(ainum);
+  }
+  this->ansO.zero();
+  this->device->gpu->sync();
+  this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj,
+          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+          &this->ans->force, &this->ans->engv, &eflag, &vflag,
+          &ainum, &nbor_pitch, &this->_threads_per_atom,
+          &hneight, &m, &TypeO, &TypeH, &alpha,
+          &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald,
+          &cut_coulsq, &cut_coulsqplus, &tag, &map_array,
+          &atom_sametag, &this->ansO);
+  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/BX));
+  this->k_pair_distrib.set_size(GX,BX);
+  this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv,
+      &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom,
+      &hneight, &m, &TypeO, &TypeH, &alpha,&this->atom->q,  &this->ansO);
+  this->time_pair.stop();
+}
+
+
+template <class numtyp, class acctyp>
+void LJTIP4PLongT::copy_relations_data(int n, tagint *tag, int *map_array,
+                      int map_size, int *sametag, int max_same, int ago) {
+  int nall = n;
+  const int hn_sz = n*4; // matrix size = col size * col number
+  hneight.resize_ib(hn_sz);
+  if (ago == 0)
+    hneight.zero();
+  m.resize_ib(n);
+  m.zero();
+
+  UCL_H_Vec<int> host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY);
+  this->tag.resize_ib(nall);
+  for(int i=0; i<nall; ++i) host_tag_write[i] = tag[i];
+  ucl_copy(this->tag, host_tag_write, nall, false);
+
+  host_tag_write.resize_ib(max_same);
+  this->atom_sametag.resize_ib(max_same);
+  for(int i=0; i<max_same; ++i) host_tag_write[i] = sametag[i];
+  ucl_copy(this->atom_sametag, host_tag_write, max_same, false);
+
+  host_tag_write.resize_ib(map_size);
+  this->map_array.resize_ib(map_size);
+  for(int i=0; i<map_size; ++i) host_tag_write[i] = map_array[i];
+  ucl_copy(this->map_array, host_tag_write, map_size, false);
+}
+
+
+
+
+// ---------------------------------------------------------------------------
+// Copy nbor list from host if necessary and then calculate forces, virials,..
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
+                               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) {
+  this->acc_timers();
+  if (inum_full==0) {
+    host_start=0;
+    // Make sure textures are correct if realloc by a different hybrid style
+    this->resize_atom(0,nall,success);
+    this->zero_timers();
+    return;
+  }
+
+  int ago=this->hd_balancer.ago_first(f_ago);
+  int inum=this->hd_balancer.balance(ago,inum_full,cpu_time);
+  this->ans->inum(inum);
+  host_start=inum;
+
+  if (ago==0) {
+    this->reset_nbors(nall, inum, ilist, numj, firstneigh, success);
+    if (!success)
+      return;
+  }
+
+  this->atom->cast_x_data(host_x,host_type);
+  this->atom->cast_q_data(host_q);
+  this->hd_balancer.start_timer();
+  this->atom->add_x_data(host_x,host_type);
+  this->atom->add_q_data();
+
+  this->device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
+                     boxlo, prd);
+
+  t_ago = ago;
+  loop(eflag,vflag);
+  this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  this->device->add_ans_object(this->ans);
+  this->hd_balancer.stop_timer();
+}
+
+// ---------------------------------------------------------------------------
+// Reneighbor on GPU if necessary and then compute forces, virials, energies
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+int** LJTIP4PLongT::compute(const int ago, const int inum_full,
+                                const int nall, double **host_x, int *host_type,
+                                double *sublo, double *subhi, tagint *tag,
+                                int *map_array, int map_size, int *sametag, int max_same,
+                                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) {
+  this->acc_timers();
+  if (inum_full==0) {
+    host_start=0;
+    // Make sure textures are correct if realloc by a different hybrid style
+    this->resize_atom(0,nall,success);
+    this->zero_timers();
+    return NULL;
+  }
+
+  this->hd_balancer.balance(cpu_time);
+  int inum=this->hd_balancer.get_gpu_count(ago,inum_full);
+  this->ans->inum(inum);
+  host_start=inum;
+
+  // Build neighbor list on GPU if necessary
+  if (ago==0) {
+    this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
+                    sublo, subhi, tag, nspecial, special, success);
+    if (!success)
+      return NULL;
+    this->atom->cast_q_data(host_q);
+    this->hd_balancer.start_timer();
+  } else {
+    this->atom->cast_x_data(host_x,host_type);
+    this->atom->cast_q_data(host_q);
+    this->hd_balancer.start_timer();
+    this->atom->add_x_data(host_x,host_type);
+  }
+  this->atom->add_q_data();
+  *ilist=this->nbor->host_ilist.begin();
+  *jnum=this->nbor->host_acc.begin();
+
+  copy_relations_data(nall, tag, map_array, map_size, sametag, max_same, ago);
+
+  this->device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
+                     boxlo, prd);
+
+  t_ago = ago;
+  loop(eflag,vflag);
+  this->ans->copy_answers(eflag,vflag,eatom,vatom);
+  this->device->add_ans_object(this->ans);
+  this->hd_balancer.stop_timer();
+
+  return this->nbor->host_jlist.begin()-host_start;
+}
+
+
+
+
+template class LJ_TIP4PLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu
new file mode 100644
index 0000000000..10ac5b8454
--- /dev/null
+++ b/lib/gpu/lal_lj_tip4p_long.cu
@@ -0,0 +1,568 @@
+// **************************************************************************
+//                               lj_tip4p_long.cu
+//                             -------------------
+//                              V. Nikolskiy (HSE)
+//
+//  Device code for acceleration of the lj/tip4p/long pair style
+//
+// __________________________________________________________________________
+//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+//    begin                :
+//    email                : thevsevak@gmail.com
+// ***************************************************************************
+
+#ifdef NV_KERNEL
+
+#include "lal_aux_fun1.h"
+#ifndef _DOUBLE_DOUBLE
+texture<float4> pos_tex;
+texture<float> q_tex;
+#else
+texture<int4,1> pos_tex;
+texture<int2> q_tex;
+#endif
+
+#else
+#define pos_tex x_
+#define q_tex q_
+#endif
+
+ucl_inline int atom_mapping(const __global int *map, int glob) {
+  return map[glob];
+}
+
+ucl_inline int closest_image(int i, int j, const __global int* sametag,
+                             const __global numtyp4 *restrict x_)
+{
+  if (j < 0) return j;
+
+  numtyp4 xi; fetch4(xi,i,pos_tex); // = x[i];
+  numtyp4 xj; fetch4(xj,j,pos_tex);
+
+  int closest = j;
+  numtyp delx = xi.x - xj.x;
+  numtyp dely = xi.y - xj.y;
+  numtyp delz = xi.z - xj.z;
+  numtyp rsqmin = delx*delx + dely*dely + delz*delz;
+  numtyp rsq;
+
+  while (sametag[j] >= 0) {
+    j = sametag[j];
+    fetch4(xj,j,pos_tex);
+    delx = xi.x - xj.x;
+    dely = xi.y - xj.y;
+    delz = xi.z - xj.z;
+    rsq = delx*delx + dely*dely + delz*delz;
+    if (rsq < rsqmin) {
+      rsqmin = rsq;
+      closest = j;
+    }
+  }
+
+  return closest;
+}
+
+ucl_inline void compute_newsite(int iO, int  iH1, int  iH2,
+    __global numtyp4 *xM, numtyp q,
+    numtyp alpha, const __global numtyp4 *restrict x_) {
+  numtyp4 xO;  fetch4(xO,iO,pos_tex);
+  numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
+  numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
+  numtyp4 M;
+
+  numtyp delx1 = xH1.x - xO.x;
+  numtyp dely1 = xH1.y - xO.y;
+  numtyp delz1 = xH1.z - xO.z;
+
+  numtyp delx2 = xH2.x - xO.x;
+  numtyp dely2 = xH2.y - xO.y;
+  numtyp delz2 = xH2.z - xO.z;
+
+  numtyp ap = alpha * (numtyp)0.5;
+
+  M.x = xO.x + ap * (delx1 + delx2);
+  M.y = xO.y + ap * (dely1 + dely2);
+  M.z = xO.z + ap * (delz1 + delz2);
+  M.w = q;
+
+  *xM = M;
+}
+
+__kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
+    __global acctyp4 *restrict ans,
+    __global acctyp *restrict engv,
+    const int eflag, const int vflag, const int inum,
+    const int nbor_pitch, const int t_per_atom,
+    __global int *restrict hneigh,
+    __global numtyp4 *restrict m,
+    const int typeO, const int typeH,
+    const numtyp alpha,
+    const __global numtyp *restrict q_, const __global acctyp4 *restrict ansO) {
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+  int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid;
+
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+
+  if (i<inum) {
+    numtyp4 ix; fetch4(ix,i,pos_tex);// = x_[i];
+    int itype = ix.w;
+    acctyp4 fM, vM;
+    acctyp eM;
+    if (itype == typeH) {
+      int iO = hneigh[i*4];
+      if (iO < inum) {
+        fM = ansO[iO];
+        f.x += fM.x * (acctyp)0.5 * alpha;
+        f.y += fM.y * (acctyp)0.5 * alpha;
+        f.z += fM.z * (acctyp)0.5 * alpha;
+        if (vflag > 0) {
+          vM = ansO[inum  +iO];
+          engv[inum*2 + i] += vM.x * (acctyp)0.5 * alpha;
+          engv[inum*3 + i] += vM.y * (acctyp)0.5 * alpha;
+          engv[inum*4 + i] += vM.z * (acctyp)0.5 * alpha;
+          vM = ansO[inum*2+iO];
+          engv[inum*5 + i] += vM.x * (acctyp)0.5 * alpha;
+          engv[inum*6 + i] += vM.y * (acctyp)0.5 * alpha;
+          engv[inum*7 + i] += vM.z * (acctyp)0.5 * alpha;
+        }
+      }
+    } else {
+      fM = ansO[i];
+      int iH1 = hneigh[i*4  ];
+      int iH2 = hneigh[i*4+1];
+      f.x += fM.x * (acctyp)(1 - alpha);
+      f.y += fM.y * (acctyp)(1 - alpha);
+      f.z += fM.z * (acctyp)(1 - alpha);
+      if (eflag > 0) {
+        eM = engv[i+inum];
+        engv[inum+i] = eM*(acctyp)(1 - alpha);
+        if (iH1 < inum) engv[inum+iH1] += eM * (acctyp)0.5 * alpha;
+        if (iH2 < inum) engv[inum+iH2] += eM * (acctyp)0.5 * alpha;
+      }
+      if (vflag > 0) {
+        vM = ansO[inum   + i];
+        engv[inum*2 + i] += vM.x * (acctyp)(1 - alpha);
+        engv[inum*3 + i] += vM.y * (acctyp)(1 - alpha);
+        engv[inum*4 + i] += vM.z * (acctyp)(1 - alpha);
+        vM = ansO[inum*2 + i];
+        engv[inum*5 + i] += vM.x * (acctyp)(1 - alpha);
+        engv[inum*6 + i] += vM.y * (acctyp)(1 - alpha);
+        engv[inum*7 + i] += vM.z * (acctyp)(1 - alpha);
+      }
+    }
+    acctyp4 old=ans[i];
+    old.x+=f.x;
+    old.y+=f.y;
+    old.z+=f.z;
+    ans[i]=old;
+  } // if ii
+}
+
+__kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_,
+    const __global int * dev_nbor,
+    const __global int * dev_packed,
+    const int nall, const int inum,
+    const int nbor_pitch, const int t_per_atom,
+    __global int *restrict hneigh,
+    __global numtyp4 *restrict m,
+    const int typeO, const int typeH,
+    const __global int *restrict tag, const __global int *restrict map,
+    const __global int *restrict sametag) {
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+  int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid;
+
+  if (i<nall) {
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+
+    int iH1, iH2, iO;
+    int itype = ix.w;
+    if(itype == typeO) {
+      iO  = i;
+      if (hneigh[i*4+2] != -1) {
+        iH1 = atom_mapping(map, tag[i] + 1);
+        iH2 = atom_mapping(map, tag[i] + 2);
+        // set iH1,iH2 to closest image to O
+        iH1 = closest_image(i, iH1, sametag, x_);
+        iH2 = closest_image(i, iH2, sametag, x_);
+        hneigh[i*4  ] = iH1;
+        hneigh[i*4+1] = iH2;
+        hneigh[i*4+2] = -1;
+      }
+    } else {
+      if (hneigh[i*4+2] != -1) {
+        int iI, iH;
+        iI = atom_mapping(map,tag[i] - 1);
+        numtyp4 iIx; fetch4(iIx,iI,pos_tex); //x_[iI];
+        if ((int)iIx.w == typeH) {
+          iO = atom_mapping(map,tag[i] - 2);
+          iO  = closest_image(i, iO, sametag, x_);
+          iH1 = closest_image(i, iI, sametag, x_);
+          iH2 = i;
+        } else { //if ((int)iIx.w == typeO)
+          iH = atom_mapping(map, tag[i] + 1);
+          iO  = closest_image(i,iI,sametag, x_);
+          iH1 = i;
+          iH2 = closest_image(i,iH,sametag, x_);
+        }
+        hneigh[i*4+0] = iO;
+        hneigh[i*4+1] += -1;
+        hneigh[i*4+2] = -1;
+      }
+    }
+  }
+}
+
+
+__kernel void k_lj_tip4p_newsite(const __global numtyp4 *restrict x_,
+    const __global int * dev_nbor,
+    const __global int * dev_packed,
+    const int nall, const int inum,
+    const int nbor_pitch, const int t_per_atom,
+    __global int *restrict hneigh,
+    __global numtyp4 *restrict m,
+    const int typeO, const int typeH,
+    const numtyp alpha, const __global numtyp *restrict q_,
+    const __global int *restrict tag, const __global int *restrict map,
+    const __global int *restrict sametag) {
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+  int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid;
+
+  if (i<nall) {
+    int iO, iH1, iH2;
+    iO  = i;
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    int itype = ix.w;
+    if (itype == typeO) {
+      int iH1, iH2, iO;
+      iH1 = hneigh[i*4  ];
+      iH2 = hneigh[i*4+1];
+      iO  = i;
+      numtyp qO; fetch(qO,iO,q_tex);
+      compute_newsite(iO,iH1,iH2, &m[iO], qO, alpha, x_);
+    }
+  }
+}
+
+__kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
+    const __global numtyp4 *restrict lj1,
+    const __global numtyp4 *restrict lj3,
+    const int lj_types,
+    const __global numtyp *restrict sp_lj,
+    const __global int * dev_nbor,
+    const __global int * dev_packed,
+    __global acctyp4 *restrict ans,
+    __global acctyp *restrict engv,
+    const int eflag, const int vflag, const int inum,
+    const int nbor_pitch, const int t_per_atom,
+    __global int *restrict hneigh,
+    __global numtyp4 *restrict m,
+    const int typeO, const int typeH,
+    const numtyp alpha,
+    const __global numtyp *restrict q_,
+    const __global numtyp *restrict cutsq,
+    const numtyp qqrd2e, const numtyp g_ewald,
+    const numtyp cut_coulsq, const numtyp cut_coulsqplus,
+    const __global int *restrict tag, const __global int *restrict map,
+    const __global int *restrict sametag, __global acctyp4 *restrict ansO) {
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+
+  const numtyp eq_zero = 1e-6;
+
+  acctyp energy = (acctyp)0;
+  acctyp e_coul = (acctyp)0;
+  acctyp4 f, fO;
+  f.x=(acctyp)0;  f.y=(acctyp)0;  f.z=(acctyp)0;
+  fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0;
+  acctyp virial[6],vO[6];
+  for (int i=0; i<6; i++) {
+    virial[i]=(acctyp)0;
+    vO[i]=(acctyp)0;
+  }
+
+  if (ii<inum) {
+    int i, numj, nbor, nbor_end;
+    __local int n_stride;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
+        n_stride,nbor_end,nbor);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    numtyp qtmp; fetch(qtmp,i,q_tex);
+    int itype = ix.w;
+    numtyp4 x1 = ix;
+
+    int non_local_oxy = 0;
+    int iH1, iH2, iO;
+
+    if(itype == typeO) {
+      iO  = i;
+      iH1 = hneigh[i*4  ];
+      iH2 = hneigh[i*4+1];
+      x1 = m[iO];
+    } else {
+      iO  = hneigh[i *4  ];
+      iH1 = hneigh[iO*4  ];
+      iH2 = hneigh[iO*4+1];
+      if (iO >= inum) {
+        non_local_oxy = 1;
+      }
+    }
+
+    for ( ; nbor<nbor_end; nbor+=n_stride) {
+      int j=dev_packed[nbor];
+
+      numtyp factor_lj,factor_coul;
+      factor_lj = sp_lj[sbmask(j)];
+      factor_coul = (numtyp)1.0-sp_lj[sbmask(j)+4];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype = jx.w;
+
+      // Compute r12
+      numtyp delx = ix.x-jx.x;
+      numtyp dely = ix.y-jx.y;
+      numtyp delz = ix.z-jx.z;
+      numtyp rsq = delx*delx+dely*dely+delz*delz;
+
+      int mtype = itype*lj_types+jtype;
+      if (rsq < lj1[mtype].z) { // cut_ljsq
+        numtyp r2inv = ucl_recip(rsq);
+        numtyp r6inv = r2inv*r2inv*r2inv;
+        numtyp forcelj = r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
+        forcelj *= r2inv*factor_lj;
+
+        f.x += delx*forcelj;
+        f.y += dely*forcelj;
+        f.z += delz*forcelj;
+
+        if (eflag>0) {
+          numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y);
+          energy += factor_lj * (e - lj3[mtype].z);
+        }
+        if (vflag>0) {
+          virial[0] += delx*delx*forcelj;
+          virial[1] += dely*dely*forcelj;
+          virial[2] += delz*delz*forcelj;
+          virial[3] += delx*dely*forcelj;
+          virial[4] += delx*delz*forcelj;
+          virial[5] += dely*delz*forcelj;
+        }
+      } // if LJ
+
+      if (rsq < cut_coulsqplus) { //cut_coulsqplus
+        int jH1, jH2, jO;
+        numtyp qj; fetch(qj,j,q_tex);
+        numtyp4 x2 = jx;
+        if(itype == typeO || jtype == typeO) {
+          if (jtype == typeO) {
+            jO = j;
+            jH1 = hneigh[j*4  ];
+            jH2 = hneigh[j*4+1];
+            x2 = m[j];
+          }
+          delx = x1.x-x2.x;
+          dely = x1.y-x2.y;
+          delz = x1.z-x2.z;
+          rsq = delx*delx+dely*dely+delz*delz;
+        }
+        if (rsq < cut_coulsq) {
+          numtyp r2inv = ucl_recip(rsq);
+          numtyp r = ucl_rsqrt(r2inv);
+          numtyp grij = g_ewald * r;
+          numtyp expm2 = ucl_exp(-grij*grij);
+          numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
+          numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+
+          numtyp prefactor = qj;
+          prefactor *= qqrd2e*qtmp/r;
+          numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul);
+
+          if (itype == typeH) {
+            f.x += delx * force_coul;
+            f.y += dely * force_coul;
+            f.z += delz * force_coul;
+            f.w += 0;
+          } else {
+            fO.x += delx * force_coul;
+            fO.y += dely * force_coul;
+            fO.z += delz * force_coul;
+            fO.w += 0;
+          }
+          if (eflag>0) {
+            e_coul += prefactor*(_erfc-factor_coul);
+          }
+          if (vflag>0) {
+            acctyp4 fd;
+            fd.x = delx*force_coul;
+            fd.y = dely*force_coul;
+            fd.z = delz*force_coul;
+            if (itype == typeH) {
+              if (jtype == typeH) {
+                virial[0] += delx*fd.x;
+                virial[1] += dely*fd.y;
+                virial[2] += delz*fd.z;
+                virial[3] += delx*fd.y;
+                virial[4] += delx*fd.z;
+                virial[5] += dely*fd.z;
+              } else {
+                numtyp cO = 1 - alpha, cH = 0.5*alpha;
+                numtyp4 vdj;
+                numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex);
+                numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex);
+                numtyp4 xjO; fetch4(xjO,jO,pos_tex);
+                vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH;
+                vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH;
+                vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH;
+                //vdj.w = vdj.w;
+                virial[0] += (ix.x - vdj.x)*fd.x;
+                virial[1] += (ix.y - vdj.y)*fd.y;
+                virial[2] += (ix.z - vdj.z)*fd.z;
+                virial[3] += (ix.x - vdj.x)*fd.y;
+                virial[4] += (ix.x - vdj.x)*fd.z;
+                virial[5] += (ix.y - vdj.y)*fd.z;
+              }
+            } else {
+              numtyp cO = 1 - alpha, cH = 0.5*alpha;
+              numtyp4 vdi, vdj;
+              numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
+              numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
+              numtyp4 xO; fetch4(xO,iO,pos_tex);
+              vdi.x = xO.x*cO + xH1.x*cH + xH2.x*cH;
+              vdi.y = xO.y*cO + xH1.y*cH + xH2.y*cH;
+              vdi.z = xO.z*cO + xH1.z*cH + xH2.z*cH;
+              //vdi.w = vdi.w;
+              if (jtype != typeH) {
+                numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex);
+                numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex);
+                numtyp4 xjO; fetch4(xjO,jO,pos_tex);
+                vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH;
+                vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH;
+                vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH;
+                //vdj.w = vdj.w;
+              } else vdj = jx;
+              vO[0] += 0.5*(vdi.x - vdj.x)*fd.x;
+              vO[1] += 0.5*(vdi.y - vdj.y)*fd.y;
+              vO[2] += 0.5*(vdi.z - vdj.z)*fd.z;
+              vO[3] += 0.5*(vdi.x - vdj.x)*fd.y;
+              vO[4] += 0.5*(vdi.x - vdj.x)*fd.z;
+              vO[5] += 0.5*(vdi.y - vdj.y)*fd.z;
+            }
+          }
+        }
+        if (non_local_oxy == 1) {
+          if (iO == j) {
+            x2 = ix;
+            qj = qtmp;
+          }
+          numtyp4 x1m = m[iO];
+          delx = x1m.x-x2.x;
+          dely = x1m.y-x2.y;
+          delz = x1m.z-x2.z;
+          rsq = delx*delx+dely*dely+delz*delz;
+          if (rsq < cut_coulsq) {
+            numtyp r2inv = ucl_recip(rsq);
+            numtyp r = ucl_rsqrt(r2inv);
+            numtyp grij = g_ewald * r;
+            numtyp expm2 = ucl_exp(-grij*grij);
+            numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
+            numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
+
+            numtyp prefactor = qj;
+            prefactor *= qqrd2e*x1m.w/r;
+            numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul);
+
+            numtyp cO = 1 - alpha, cH = 0.5*alpha;
+            numtyp4 fd;
+            fd.x = delx * force_coul * cH;
+            fd.y = dely * force_coul * cH;
+            fd.z = delz * force_coul * cH;
+
+            f.x += fd.x;
+            f.y += fd.y;
+            f.z += fd.z;
+
+            if (eflag>0) {
+              e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha;
+            }
+            if (vflag>0) {
+              numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
+              numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
+              numtyp4 xO;  fetch4(xO,iO,pos_tex);
+
+              virial[0] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.x;
+              virial[1] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.y;
+              virial[2] += ((xO.z*cO + xH1.z*cH + xH2.z*cH) - x2.z) * fd.z;
+              virial[3] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.y;
+              virial[4] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.z;
+              virial[5] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.z;
+            }
+          }
+        }
+      } // if cut_coulsqplus
+    } // for nbor
+    if (t_per_atom>1) {
+#if (ARCH < 300)
+      __local acctyp red_acc[6][BLOCK_PAIR];
+      red_acc[0][tid]=fO.x;
+      red_acc[1][tid]=fO.y;
+      red_acc[2][tid]=fO.z;
+      red_acc[3][tid]=fO.w;
+      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+        if (offset < s) {
+          for (int r=0; r<4; r++)
+            red_acc[r][tid] += red_acc[r][tid+s];
+        }
+      }
+      fO.x=red_acc[0][tid];
+      fO.y=red_acc[1][tid];
+      fO.z=red_acc[2][tid];
+      fO.w=red_acc[3][tid];
+      if (vflag>0) {
+        for (int r=0; r<6; r++) red_acc[r][tid]=vO[r];
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+          if (offset < s) {
+            for (int r=0; r<6; r++)
+              red_acc[r][tid] += red_acc[r][tid+s];
+          }
+        }
+        for (int r=0; r<6; r++) vO[r]=red_acc[r][tid];
+      }
+#else
+      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+        fO.x += shfl_xor(fO.x, s, t_per_atom);
+        fO.y += shfl_xor(fO.y, s, t_per_atom);
+        fO.z += shfl_xor(fO.z, s, t_per_atom);
+        fO.w += shfl_xor(fO.w, s, t_per_atom);
+      }
+      if (vflag>0) {
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+          for (int r=0; r<6; r++)
+            vO[r] += shfl_xor(vO[r], s, t_per_atom);
+        }
+      }
+#endif
+    }
+    if(offset == 0) {
+      ansO[i] = fO;
+      if (vflag>0) {
+        ansO[inum   + i].x = vO[0];
+        ansO[inum   + i].y = vO[1];
+        ansO[inum   + i].z = vO[2];
+        ansO[inum*2 + i].x = vO[3];
+        ansO[inum*2 + i].y = vO[4];
+        ansO[inum*2 + i].z = vO[5];
+      }
+    }
+    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+        vflag,ans,engv);
+  } // if ii
+}
+
+__kernel void k_lj_tip4p_long_fast() {}
diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h
new file mode 100644
index 0000000000..584a53e22b
--- /dev/null
+++ b/lib/gpu/lal_lj_tip4p_long.h
@@ -0,0 +1,127 @@
+/**************************************************************************
+                               lj_tip4p_long.h
+                             -------------------
+                              V. Nikolskiy (HSE)
+
+  Class for acceleration of the lj/tip4p/long pair style
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : thevsevak@gmail.com
+***************************************************************************/
+
+#ifndef LAL_LJ_TIP4P_LONG_H
+#define LAL_LJ_TIP4P_LONG_H
+
+#include "lal_base_charge.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class LJ_TIP4PLong : public BaseCharge<numtyp, acctyp> {
+public:
+  LJ_TIP4PLong();
+  ~LJ_TIP4PLong();
+
+  /// Clear any previous data and set up for a new LAMMPS run
+  /** \param max_nbors initial number of rows in the neighbor matrix
+    * \param cell_size cutoff + skin
+    * \param gpu_split fraction of particles handled by device
+    *
+    * Returns:
+    * -  0 if successfull
+    * - -1 if fix gpu not found
+    * - -3 if there is an out of memory error
+    * - -4 if the GPU library was not compiled for GPU
+    * - -5 Double precision is not supported on card **/
+  int init(const int ntypes, double **host_cutsq,
+           double **host_lj1, double **host_lj2, double **host_lj3,
+           double **host_lj4, double **host_offset, double *host_special_lj,
+           const int nlocal, const int tH, const int tO,
+           const double alpha, const double qdist,
+           const int nall, const int max_nbors,
+           const int maxspecial, const double cell_size,
+           const double gpu_split, FILE *screen,
+           double **host_cut_ljsq,
+           const double host_cut_coulsq, const double host_cut_coulsqplus,
+           double *host_special_coul, const double qqrd2e,
+           const double g_ewald, int map_size,int max_same);
+
+  /// Clear all host and device data
+  /** \note This is called at the beginning of the init() routine **/
+  void clear();
+
+  /// Returns memory usage on device per atom
+  int bytes_per_atom(const int max_nbors) const;
+
+  /// Total host memory used by library for pair style
+  double host_memory_usage() const;
+
+  /// Copy data from LAMMPS_NS
+  void copy_relations_data(int n, tagint* tag, int *map_array, int map_size,
+                           int *sametag, int max_same, int ago);
+
+  /// Reimplement BaseCharge pair loop with host neighboring
+  void compute(const int f_ago, const int inum_full, 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 *charge,
+               const int nlocal, double *boxlo, double *prd);
+
+  /// Reimplement BaseCharge pair loop with device neighboring
+  int** compute(const int ago, const int inum_full, const int nall,
+                double **host_x, int *host_type, double *sublo,
+                double *subhi, tagint *tag,int *map_array, int map_size, int *sametag, int max_same,
+                int **nspecial,
+                tagint **special, const bool eflag, const bool vflag,
+                const bool eatom, const bool vatom, int &host_start,
+                int **ilist, int **numj, const double cpu_time, bool &success,
+                double *charge, double *boxlo, double *prd);
+
+
+  // --------------------------- TYPE DATA --------------------------
+
+  /// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq_vdw
+  UCL_D_Vec<numtyp4> lj1;
+  /// lj3.x = lj3, lj3.y = lj4, lj3.z = offset
+  UCL_D_Vec<numtyp4> lj3;
+  /// cutsq
+  UCL_D_Vec<numtyp> cutsq;
+  /// Special LJ values [0-3] and Special Coul values [4-7]
+  UCL_D_Vec<numtyp> sp_lj;
+
+  bool shared_types;
+
+  /// Number of atom types
+  int _lj_types;
+
+  numtyp _qqrd2e, _g_ewald;
+  /// TIP4P water parameters
+  int TypeO, TypeH;
+  numtyp alpha, qdist;
+  numtyp cut_coulsq, cut_coulsqplus;
+
+  UCL_D_Vec<int> hneight;
+  UCL_D_Vec<numtyp4> m; // position and charge of virtual particle
+  UCL_D_Vec<acctyp4> ansO; // force applied to virtual particle
+  // UCL_D_Vec<acctyp4> force_comp;
+
+  UCL_D_Vec<int> tag;
+  UCL_D_Vec<int> map_array;
+  UCL_D_Vec<int> atom_sametag;
+
+  UCL_Kernel k_pair_distrib, k_pair_reneigh, k_pair_newsite;
+
+ private:
+  bool _allocated;
+  int t_ago;
+  void loop(const bool _eflag, const bool _vflag);
+};
+
+}
+
+#endif
diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp
new file mode 100644
index 0000000000..d0d6c7a3d2
--- /dev/null
+++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp
@@ -0,0 +1,147 @@
+/***************************************************************************
+                            lj_tip4p_long_ext.cpp
+                             -------------------
+                              V. Nikolskiy (HSE)
+
+  Functions for LAMMPS access to lj/tip4p/long acceleration functions
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : thevsevak@gmail.com
+ ***************************************************************************/
+
+#include <iostream>
+#include <cassert>
+#include <cmath>
+
+#include "lal_lj_tip4p_long.h"
+
+using namespace std;
+using namespace LAMMPS_AL;
+
+static LJ_TIP4PLong<PRECISION,ACC_PRECISION> LJTIP4PLMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
+    double **host_lj2, double **host_lj3, double **host_lj4,
+    double **offset, double *special_lj, const int inum,
+    const int tH, const int tO,
+    const double alpha, const double qdist,
+    const int nall, const int max_nbors,  const int maxspecial,
+    const double cell_size, int &gpu_mode, FILE *screen,
+    double **host_cut_ljsq,
+    const double host_cut_coulsq, const double host_cut_coulsqplus,
+    double *host_special_coul, const double qqrd2e,
+    const double g_ewald, int map_size,int max_same) {
+  LJTIP4PLMF.clear();
+  gpu_mode=LJTIP4PLMF.device->gpu_mode();
+  double gpu_split=LJTIP4PLMF.device->particle_split();
+  int first_gpu=LJTIP4PLMF.device->first_device();
+  int last_gpu=LJTIP4PLMF.device->last_device();
+  int world_me=LJTIP4PLMF.device->world_me();
+  int gpu_rank=LJTIP4PLMF.device->gpu_rank();
+  int procs_per_gpu=LJTIP4PLMF.device->procs_per_gpu();
+
+  LJTIP4PLMF.device->init_message(screen,"lj/cut/tip4p/long/gpu",first_gpu,last_gpu);
+
+  bool message=false;
+  if (LJTIP4PLMF.device->replica_me()==0 && screen)
+    message=true;
+
+  if (message) {
+    fprintf(screen,"Initializing Device and compiling on process 0...");
+    fflush(screen);
+  }
+
+  int init_ok=0;
+  if (world_me==0)
+    init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
+        host_lj4, offset, special_lj, inum,
+        tH, tO, alpha, qdist, nall, 300,
+        maxspecial, cell_size, gpu_split, screen,
+        host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus,
+        host_special_coul, qqrd2e, g_ewald, map_size, max_same);
+
+  LJTIP4PLMF.device->world_barrier();
+  if (message)
+    fprintf(screen,"Done.\n");
+
+  for (int i=0; i<procs_per_gpu; i++) {
+    if (message) {
+      if (last_gpu-first_gpu==0)
+        fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
+      else
+        fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
+                last_gpu,i);
+      fflush(screen);
+    }
+    if (gpu_rank==i && world_me!=0)
+      init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
+          offset, special_lj, inum,
+          tH, tO, alpha, qdist, nall, 300, maxspecial,
+          cell_size, gpu_split, screen, host_cut_ljsq,
+          host_cut_coulsq, host_cut_coulsqplus,
+          host_special_coul, qqrd2e,
+          g_ewald, map_size, max_same);
+
+    LJTIP4PLMF.device->gpu_barrier();
+    if (message)
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+
+  if (init_ok==0)
+    LJTIP4PLMF.estimate_gpu_overhead();
+  return init_ok;
+}
+
+void ljtip4p_long_gpu_clear() {
+  LJTIP4PLMF.clear();
+}
+
+int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum_full,
+                        const int nall, double **host_x, int *host_type,
+                        double *sublo, double *subhi,
+                        tagint *tag, int *map_array, int map_size,
+                        int *sametag, int max_same,
+                        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) {
+  return LJTIP4PLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
+                       subhi, tag, map_array, map_size, sametag, max_same,
+                       nspecial, special, eflag, vflag, eatom,
+                       vatom, host_start, ilist, jnum, cpu_time, success,
+                       host_q,boxlo, prd);
+}
+
+void ljtip4p_long_gpu_compute(const int ago, const int inum_full, 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) {
+  LJTIP4PLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
+      firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q,
+      nlocal,boxlo,prd);
+}
+
+double ljtip4p_long_gpu_bytes() {
+  return LJTIP4PLMF.host_memory_usage();
+}
+
+void ljtip4p_long_copy_molecule_data(int n, tagint* tag,
+                                     int *map_array, int map_size,
+                                     int *sametag, int max_same, int ago) {
+  LJTIP4PLMF.copy_relations_data(n, tag, map_array, map_size, sametag, max_same, ago);
+}
+
+
diff --git a/potentials/AlCu.bop.table b/potentials/AlCu.bop.table
index cc74dbb62a..8e19658c62 100644
--- a/potentials/AlCu.bop.table
+++ b/potentials/AlCu.bop.table
@@ -1,4 +1,4 @@
-# DATE: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, Phys. Chem. Chem. Phys., under consideration
+# DATE: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, J. Alloys Compd., 680, 752 (2016).
     2
    13  2.69800000e+01 Al
    29  6.35500000e+01 Cu
@@ -4835,7 +4835,7 @@
   0.00000000e+00
   0.00000000e+00
   0.00000000e+00
-  4.90000000e+00
+  0.00000000e+00
   0.00000000e+00
   0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
   0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
@@ -5681,4 +5681,359 @@
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   0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
-  0.00000000e+00  0.00000000e+00  
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
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+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
+  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
diff --git a/python/lammps.py b/python/lammps.py
index 9a73688f65..e8fc240c75 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -32,6 +32,11 @@ import select
 import re
 import sys
 
+LAMMPS_INT    = 0
+LAMMPS_DOUBLE = 1
+LAMMPS_BIGINT = 2
+LAMMPS_TAGINT = 3
+
 def get_ctypes_int(size):
   if size == 4:
     return c_int32
@@ -46,6 +51,57 @@ class MPIAbortException(Exception):
   def __str__(self):
     return repr(self.message)
 
+class NeighList:
+    """This is a wrapper class that exposes the contents of a neighbor list
+
+    It can be used like a regular Python list.
+
+    Internally it uses the lower-level LAMMPS C-library interface.
+
+    :param lmp: reference to instance of :class:`lammps`
+    :type  lmp: lammps
+    :param idx: neighbor list index
+    :type  idx: int
+    """
+    def __init__(self, lmp, idx):
+        self.lmp = lmp
+        self.idx = idx
+
+    def __str__(self):
+        return "Neighbor List ({} atoms)".format(self.size)
+
+    def __repr__(self):
+        return self.__str__()
+
+    @property
+    def size(self):
+        """
+        :return: number of elements in neighbor list
+        """
+        return self.lmp.get_neighlist_size(self.idx)
+
+    def get(self, element):
+        """
+        :return: tuple with atom local index, number of neighbors and array of neighbor local atom indices
+        :rtype:  (int, int, numpy.array)
+        """
+        iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element)
+        return iatom, numneigh, neighbors
+
+    # the methods below implement the iterator interface, so NeighList can be used like a regular Python list
+
+    def __getitem__(self, element):
+        return self.get(element)
+
+    def __len__(self):
+        return self.size
+
+    def __iter__(self):
+        inum = self.size
+
+        for ii in range(inum):
+            yield self.get(ii)
+
 class lammps(object):
 
   # detect if Python is using version of mpi4py that can pass a communicator
@@ -68,6 +124,7 @@ class lammps(object):
 
     modpath = dirname(abspath(getsourcefile(lambda:0)))
     self.lib = None
+    self.lmp = None
 
     # if a pointer to a LAMMPS object is handed in,
     # all symbols should already be available
@@ -132,6 +189,21 @@ class lammps(object):
       [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
     self.lib.lammps_scatter_atoms_subset.restype = None
 
+    self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int]
+    self.lib.lammps_find_pair_neighlist.restype  = c_int
+
+    self.lib.lammps_find_fix_neighlist.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_find_fix_neighlist.restype  = c_int
+
+    self.lib.lammps_find_compute_neighlist.argtypes = [c_void_p, c_char_p, c_int]
+    self.lib.lammps_find_compute_neighlist.restype  = c_int
+
+    self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int]
+    self.lib.lammps_neighlist_num_elements.restype  = c_int
+
+    self.lib.lammps_neighlist_element_neighbors.argtypes = [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))]
+    self.lib.lammps_neighlist_element_neighbors.restype  = None
+
     # if no ptr provided, create an instance of LAMMPS
     #   don't know how to pass an MPI communicator from PyPar
     #   but we can pass an MPI communicator from mpi4py v2.0.0 and later
@@ -221,8 +293,8 @@ class lammps(object):
 
     # add way to insert Python callback for fix external
     self.callback = {}
-    self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, c_void_p, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
-    self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, c_void_p]
+    self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
+    self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, py_object]
     self.lib.lammps_set_fix_external_callback.restype = None
 
   # shut-down LAMMPS instance
@@ -283,10 +355,14 @@ class lammps(object):
 
   def extract_global(self,name,type):
     if name: name = name.encode()
-    if type == 0:
+    if type == LAMMPS_INT:
       self.lib.lammps_extract_global.restype = POINTER(c_int)
-    elif type == 1:
+    elif type == LAMMPS_DOUBLE:
       self.lib.lammps_extract_global.restype = POINTER(c_double)
+    elif type == LAMMPS_BIGINT:
+      self.lib.lammps_extract_global.restype = POINTER(self.c_bigint)
+    elif type == LAMMPS_TAGINT:
+      self.lib.lammps_extract_global.restype = POINTER(self.c_tagint)
     else: return None
     ptr = self.lib.lammps_extract_global(self.lmp,name)
     return ptr[0]
@@ -357,26 +433,38 @@ class lammps(object):
           else:
             c_int_type = c_int
 
+          if dim == 1:
+            raw_ptr = self.lmp.extract_atom(name, 0)
+          else:
+            raw_ptr = self.lmp.extract_atom(name, 1)
+
+          return self.iarray(c_int_type, raw_ptr, nelem, dim)
+
+        def extract_atom_darray(self, name, nelem, dim=1):
+          if dim == 1:
+            raw_ptr = self.lmp.extract_atom(name, 2)
+          else:
+            raw_ptr = self.lmp.extract_atom(name, 3)
+
+          return self.darray(raw_ptr, nelem, dim)
+
+        def iarray(self, c_int_type, raw_ptr, nelem, dim=1):
           np_int_type = self._ctype_to_numpy_int(c_int_type)
 
           if dim == 1:
-            tmp = self.lmp.extract_atom(name, 0)
-            ptr = cast(tmp, POINTER(c_int_type * nelem))
+            ptr = cast(raw_ptr, POINTER(c_int_type * nelem))
           else:
-            tmp = self.lmp.extract_atom(name, 1)
-            ptr = cast(tmp[0], POINTER(c_int_type * nelem * dim))
+            ptr = cast(raw_ptr[0], POINTER(c_int_type * nelem * dim))
 
           a = np.frombuffer(ptr.contents, dtype=np_int_type)
           a.shape = (nelem, dim)
           return a
 
-        def extract_atom_darray(self, name, nelem, dim=1):
+        def darray(self, raw_ptr, nelem, dim=1):
           if dim == 1:
-            tmp = self.lmp.extract_atom(name, 2)
-            ptr = cast(tmp, POINTER(c_double * nelem))
+            ptr = cast(raw_ptr, POINTER(c_double * nelem))
           else:
-            tmp = self.lmp.extract_atom(name, 3)
-            ptr = cast(tmp[0], POINTER(c_double * nelem * dim))
+            ptr = cast(raw_ptr[0], POINTER(c_double * nelem * dim))
 
           a = np.frombuffer(ptr.contents)
           a.shape = (nelem, dim)
@@ -617,33 +705,114 @@ class lammps(object):
             return np.int64
           return np.intc
 
-    def callback_wrapper(caller_ptr, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
-      if cast(caller_ptr,POINTER(py_object)).contents:
-        pyCallerObj = cast(caller_ptr,POINTER(py_object)).contents.value
-      else:
-        pyCallerObj = None
-
-      tptr = cast(tag_ptr, POINTER(self.c_tagint * nlocal))
-      tag = np.frombuffer(tptr.contents, dtype=_ctype_to_numpy_int(self.c_tagint))
-      tag.shape = (nlocal)
-
-      xptr = cast(x_ptr[0], POINTER(c_double * nlocal * 3))
-      x = np.frombuffer(xptr.contents)
-      x.shape = (nlocal, 3)
-
-      fptr = cast(fext_ptr[0], POINTER(c_double * nlocal * 3))
-      f = np.frombuffer(fptr.contents)
-      f.shape = (nlocal, 3)
-
-      callback(pyCallerObj, ntimestep, nlocal, tag, x, f)
+    def callback_wrapper(caller, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
+      tag = self.numpy.iarray(self.c_tagint, tag_ptr, nlocal, 1)
+      x   = self.numpy.darray(x_ptr, nlocal, 3)
+      f   = self.numpy.darray(fext_ptr, nlocal, 3)
+      callback(caller, ntimestep, nlocal, tag, x, f)
 
     cFunc   = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper)
-    cCaller = cast(pointer(py_object(caller)), c_void_p)
+    cCaller = caller
 
     self.callback[fix_name] = { 'function': cFunc, 'caller': caller }
 
     self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller)
 
+  def get_neighlist(self, idx):
+    """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index
+
+    :param idx: index of neighbor list
+    :type  idx: int
+    :return: an instance of :class:`NeighList` wrapping access to neighbor list data
+    :rtype:  NeighList
+    """
+    if idx < 0:
+        return None
+    return NeighList(self, idx)
+
+  def find_pair_neighlist(self, style, exact=True, nsub=0, request=0):
+    """Find neighbor list index of pair style neighbor list
+
+    Try finding pair instance that matches style. If exact is set, the pair must
+    match style exactly. If exact is 0, style must only be contained. If pair is
+    of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style.
+
+    Once the pair instance has been identified, multiple neighbor list requests
+    may be found. Every neighbor list is uniquely identified by its request
+    index. Thus, providing this request index ensures that the correct neighbor
+    list index is returned.
+
+    :param style: name of pair style that should be searched for
+    :type  style: string
+    :param exact: controls whether style should match exactly or only must be contained in pair style name, defaults to True
+    :type  exact: bool, optional
+    :param nsub:  match nsub-th hybrid sub-style, defaults to 0
+    :type  nsub:  int, optional
+    :param request:   index of neighbor list request, in case there are more than one, defaults to 0
+    :type  request:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+     """
+    style = style.encode()
+    exact = int(exact)
+    idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, request)
+    return self.get_neighlist(idx)
+
+  def find_fix_neighlist(self, fixid, request=0):
+    """Find neighbor list index of fix neighbor list
+
+    :param fixid: name of fix
+    :type  fixid: string
+    :param request:   index of neighbor list request, in case there are more than one, defaults to 0
+    :type  request:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+     """
+    fixid = fixid.encode()
+    idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, request)
+    return self.get_neighlist(idx)
+
+  def find_compute_neighlist(self, computeid, request=0):
+    """Find neighbor list index of compute neighbor list
+
+    :param computeid: name of compute
+    :type  computeid: string
+    :param request:   index of neighbor list request, in case there are more than one, defaults to 0
+    :type  request:   int, optional
+    :return: neighbor list index if found, otherwise -1
+    :rtype:  int
+     """
+    computeid = computeid.encode()
+    idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, request)
+    return self.get_neighlist(idx)
+
+  def get_neighlist_size(self, idx):
+    """Return the number of elements in neighbor list with the given index
+
+    :param idx: neighbor list index
+    :type  idx: int
+    :return: number of elements in neighbor list with index idx
+    :rtype:  int
+     """
+    return self.lib.lammps_neighlist_num_elements(self.lmp, idx)
+
+  def get_neighlist_element_neighbors(self, idx, element):
+    """Return data of neighbor list entry
+
+    :param element: neighbor list index
+    :type  element: int
+    :param element: neighbor list element index
+    :type  element: int
+    :return: tuple with atom local index, number of neighbors and array of neighbor local atom indices
+    :rtype:  (int, int, numpy.array)
+    """
+    c_iatom = c_int()
+    c_numneigh = c_int()
+    c_neighbors = POINTER(c_int)()
+    self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), byref(c_numneigh), byref(c_neighbors))
+    neighbors = self.numpy.iarray(c_int, c_neighbors, c_numneigh.value, 1)
+    return c_iatom.value, c_numneigh.value, neighbors
+
 # -------------------------------------------------------------------------
 # -------------------------------------------------------------------------
 # -------------------------------------------------------------------------
diff --git a/src/.gitignore b/src/.gitignore
index 5848874d94..1b7dc7e6b2 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -280,6 +280,8 @@
 /bond_oxdna_fene.h
 /bond_oxdna2_fene.cpp
 /bond_oxdna2_fene.h
+/bond_oxrna2_fene.cpp
+/bond_oxrna2_fene.h
 /bond_quartic.cpp
 /bond_quartic.h
 /bond_table.cpp
@@ -982,6 +984,8 @@
 /pair_oxdna_*.h
 /pair_oxdna2_*.cpp
 /pair_oxdna2_*.h
+/pair_oxrna2_*.cpp
+/pair_oxrna2_*.h
 /mf_oxdna.h
 /pair_peri_eps.cpp
 /pair_peri_eps.h
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 1544232e49..0bb802579c 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -48,6 +48,7 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)
   respa_enable = 1;
   writedata = 1;
   ftable = NULL;
+  cut_respa = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh
index 20429009db..f46c3b7fe0 100755
--- a/src/GPU/Install.sh
+++ b/src/GPU/Install.sh
@@ -143,6 +143,8 @@ action pair_ufm_gpu.cpp
 action pair_ufm_gpu.h
 action pair_lj_cut_dipole_long_gpu.cpp pair_lj_cut_dipole_long.cpp
 action pair_lj_cut_dipole_long_gpu.h pair_lj_cut_dipole_long.cpp
+action pair_lj_cut_tip4p_long_gpu.h
+action pair_lj_cut_tip4p_long_gpu.cpp
 
 # edit 2 Makefile.package files to include/exclude package info
 
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index d4397503dc..cb2930a3ea 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -88,6 +88,12 @@ static const char cite_gpu_package[] =
   " year =    2017,\n"
   " volume =  212,\n"
   " pages =   {113--122}\n"
+  "}\n\n"
+  "@Article{Nikolskiy19,\n"
+  " author = {V. Nikolskiy, V. Stegailov},\n"
+  " title = {GPU acceleration of four-site water models in LAMMPS},\n"
+  " journal = {Proceeding of the International Conference on Parallel Computing (ParCo 2019), Prague, Czech Republic},\n"
+  " year =    2019\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
new file mode 100644
index 0000000000..99668d26b8
--- /dev/null
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -0,0 +1,250 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Vsevolod Nikolskiy (HSE)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_cut_tip4p_long_gpu.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "integrate.h"
+#include "memory.h"
+#include "error.h"
+#include "neigh_request.h"
+#include "universe.h"
+#include "update.h"
+#include "domain.h"
+#include "kspace.h"
+#include "angle.h"
+#include "bond.h"
+#include "gpu_extra.h"
+
+#define EWALD_F   1.12837917
+#define EWALD_P   0.3275911
+#define A1        0.254829592
+#define A2       -0.284496736
+#define A3        1.421413741
+#define A4       -1.453152027
+#define A5        1.061405429
+
+using namespace LAMMPS_NS;
+
+// External functions from cuda library for atom decomposition
+
+int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
+    double **host_lj2, double **host_lj3, double **host_lj4,
+    double **offset, double *special_lj, const int nlocal,
+    const int tH, const int tO, const double alpha, const double qdist,
+    const int nall, const int max_nbors, const int maxspecial,
+    const double cell_size, int &gpu_mode, FILE *screen,
+    double **host_cut_ljsq, const double host_cut_coulsq,
+    const double host_cut_coulsqplus, double *host_special_coul,
+    const double qqrd2e, const double g_ewald,
+    int map_size, int max_same);
+void ljtip4p_long_gpu_clear();
+int ** ljtip4p_long_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 *map_array, int map_size,
+    int *sametag, int max_same,
+    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 ljtip4p_long_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);
+double ljtip4p_long_gpu_bytes();
+void ljtip4p_long_copy_molecule_data(int, tagint *, int *,
+                                     int, int *, int, int);
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCutTIP4PLongGPU::PairLJCutTIP4PLongGPU(LAMMPS *lmp)
+: PairLJCutTIP4PLong(lmp), gpu_mode(GPU_FORCE)
+{
+  respa_enable = 0;
+  reinitflag = 0;
+  cpu_time = 0.0;
+  GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
+}
+
+/* ----------------------------------------------------------------------
+   free all arrays
+------------------------------------------------------------------------- */
+
+PairLJCutTIP4PLongGPU::~PairLJCutTIP4PLongGPU()
+{
+  ljtip4p_long_gpu_clear();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCutTIP4PLongGPU::compute(int eflag, int vflag)
+{
+
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  int nall = atom->nlocal + atom->nghost;
+  int inum, host_start;
+
+  bool success = true;
+  int *ilist, *numneigh, **firstneigh;
+  if (gpu_mode != GPU_FORCE) {
+    inum = atom->nlocal;
+    firstneigh = ljtip4p_long_gpu_compute_n(neighbor->ago, inum, nall,
+        atom->x, atom->type, domain->sublo,
+        domain->subhi,
+        atom->tag, atom->get_map_array(), atom->get_map_size(),
+        atom->sametag, atom->get_max_same(),
+        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;
+    ljtip4p_long_copy_molecule_data(nall, atom->tag,
+        atom->get_map_array(), atom->get_map_size(),
+        atom->sametag, atom->get_max_same(), neighbor->ago);
+    ljtip4p_long_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);
+  }
+  if (!success)
+    error->one(FLERR,"Insufficient memory on accelerator");
+
+//  if (host_start<inum) {
+//    cpu_time = MPI_Wtime();
+//    cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
+//    cpu_time = MPI_Wtime() - cpu_time;
+//  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCutTIP4PLongGPU::init_style()
+{
+
+  cut_respa = NULL;
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Pair style lj/cut/tip4p/long/gpu requires atom IDs");
+  if (!atom->q_flag)
+    error->all(FLERR,
+               "Pair style lj/cut/tip4p/long/gpu requires atom attribute q");
+  if (force->bond == NULL)
+    error->all(FLERR,"Must use a bond style with TIP4P potential");
+  if (force->angle == NULL)
+    error->all(FLERR,"Must use an angle style with TIP4P potential");
+
+  if (atom->map_style == 2)
+    error->all(FLERR,"GPU-accelerated lj/cut/tip4p/long currently"
+        " requires map style 'array' (atom_modify map array)");
+
+  //PairLJCutCoulLong::init_style();
+  // Repeat cutsq calculation because done after call to init_style
+  double maxcut = -1.0;
+  double cut;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
+        cut = init_one(i,j);
+        cut *= cut;
+        if (cut > maxcut)
+          maxcut = cut;
+        cutsq[i][j] = cutsq[j][i] = cut;
+      } else
+        cutsq[i][j] = cutsq[j][i] = 0.0;
+    }
+  }
+  double cell_size = sqrt(maxcut) + neighbor->skin;
+
+  // insure use of KSpace long-range solver, set g_ewald
+  if (force->kspace == NULL)
+    error->all(FLERR,"Pair style requires a KSpace style");
+  g_ewald = force->kspace->g_ewald;
+
+  // setup force tables
+  if (ncoultablebits) init_tables(cut_coul,cut_respa);
+
+  int maxspecial=0;
+  if (atom->molecular)
+    maxspecial=atom->maxspecial;
+
+  // set alpha parameter
+  double theta = force->angle->equilibrium_angle(typeA);
+  double blen = force->bond->equilibrium_distance(typeB);
+  alpha = qdist / (cos(0.5*theta) * blen);
+
+  cut_coulsq = cut_coul * cut_coul;
+  double cut_coulsqplus = (cut_coul+qdist+blen) * (cut_coul+qdist+blen);
+  if (maxcut < cut_coulsqplus) {
+    cell_size = (cut_coul+qdist+blen) + neighbor->skin;
+  }
+  if (comm->cutghostuser < cell_size) {
+    comm->cutghostuser = cell_size;
+    if (comm->me == 0)
+      error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style");
+  }
+
+  int success = ljtip4p_long_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
+                             offset, force->special_lj, atom->nlocal,
+                             typeH, typeO, alpha, qdist,
+                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             cell_size, gpu_mode, screen, cut_ljsq,
+                             cut_coulsq, cut_coulsqplus,
+                             force->special_coul, force->qqrd2e,
+                             g_ewald, atom->get_map_size(),
+                             atom->get_max_same());
+  GPU_EXTRA::check_flag(success,error,world);
+  if (gpu_mode == GPU_FORCE) {
+    int irequest = neighbor->request(this,instance_me);
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full = 1;
+    neighbor->requests[irequest]->cut = 1;
+    neighbor->requests[irequest]->cutoff = cut_coul+qdist+blen + neighbor->skin;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCutTIP4PLongGPU::memory_usage()
+{
+  double bytes = PairLJCutTIP4PLong::memory_usage();
+  return bytes + ljtip4p_long_gpu_bytes();
+}
+
+/* ---------------------------------------------------------------------- */
+
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h
new file mode 100644
index 0000000000..e7ba93afb2
--- /dev/null
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h
@@ -0,0 +1,48 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Vsevolod Nikolskiy (HSE)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/cut/tip4p/long/gpu,PairLJCutTIP4PLongGPU)
+
+#else
+
+#ifndef LMP_PAIR_LJ_TIP4P_LONG_GPU_H
+#define LMP_PAIR_LJ_TIP4P_LONG_GPU_H
+
+#include "pair_lj_cut_tip4p_long.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCutTIP4PLongGPU : public PairLJCutTIP4PLong {
+ public:
+  PairLJCutTIP4PLongGPU(LAMMPS *lmp);
+  ~PairLJCutTIP4PLongGPU();
+  void compute(int, int);
+  void init_style();
+  double memory_usage();
+
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
+
+ private:
+  int gpu_mode;
+  double cpu_time;
+};
+
+}
+#endif
+#endif
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index 38ae57c25a..12c93c80c2 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -72,6 +72,7 @@
 #if defined(LMP_KIM_CURL)
 #include <sys/types.h>
 #include <curl/curl.h>
+#include <cstdlib>
 #endif
 
 using namespace LAMMPS_NS;
@@ -257,11 +258,25 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
       curl_easy_setopt(handle, CURLOPT_VERBOSE, 1L);
 #endif
 
-#if defined(LMP_NO_SSL_CHECK)
-      // disable verifying SSL certificate and host name
+#if LMP_NO_SSL_CHECK
+      // Certificate Verification
+      // by telling libcurl to not verify the peer.
+      // Disable verifying SSL certificate and host name. Insecure.
       curl_easy_setopt(handle, CURLOPT_SSL_VERIFYPEER, 0L);
       curl_easy_setopt(handle, CURLOPT_SSL_VERIFYHOST, 0L);
 #endif
+
+      {
+        char *env_c = std::getenv("CURL_CA_BUNDLE");
+        if (env_c)
+        {
+          // Certificate Verification
+          // by specifying your own CA cert path. Set the environment variable
+          // CURL_CA_BUNDLE to the path of your choice.
+          curl_easy_setopt(handle, CURLOPT_CAINFO, env_c);
+        }
+      }
+
       std::string user_agent = std::string("kim_query--LAMMPS/")
                                + LAMMPS_VERSION
                                + " (" + Info::get_os_info() + ")";
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index 4b8d171f61..0310053b5e 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -243,15 +243,20 @@ void DihedralClass2Kokkos<DeviceType>::operator()(TagDihedralClass2Compute<NEWTO
   const F_FLOAT sb3 = 1.0/r3mag2;
   const F_FLOAT rb3 = 1.0/r3;
 
-  const F_FLOAT c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
+  F_FLOAT c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3;
 
   // 1st and 2nd angle
 
   const F_FLOAT r12c1 = rb1*rb2;
   const F_FLOAT r12c2 = rb2*rb3;
-  const F_FLOAT costh12 = (vb1x*vb2x + vb1y*vb2y + vb1z*vb2z) * r12c1;
-  const F_FLOAT costh13 = c0;
-  const F_FLOAT costh23 = (vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z) * r12c2;
+  F_FLOAT costh12 = (vb1x*vb2x + vb1y*vb2y + vb1z*vb2z) * r12c1;
+  F_FLOAT costh13 = c0;
+  F_FLOAT costh23 = (vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z) * r12c2;
+
+  costh12 = MAX(MIN(costh12, 1.0), -1.0);
+  costh13 = MAX(MIN(costh13, 1.0), -1.0);
+  costh23 = MAX(MIN(costh23, 1.0), -1.0);
+  c0 = costh13;
 
   // cos and sin of 2 angles and final c
 
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 720dd3b3b2..8f60f3526d 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -220,7 +220,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   int nmpi = 0;
   MPI_Comm_size(world,&nmpi);
-  if (nmpi > 0) {
+  if (nmpi > 1) {
 
 #if defined(MPI_VERSION) && (MPI_VERSION > 2)
     // Check for IBM Spectrum MPI
@@ -397,9 +397,14 @@ void KokkosLMP::accelerator(int narg, char **arg)
     } else error->all(FLERR,"Illegal package kokkos command");
   }
 
+#ifdef KOKKOS_ENABLE_CUDA
+
+  int nmpi = 0;
+  MPI_Comm_size(world,&nmpi);
+
   // if "cuda/aware off" and "comm device", change to "comm host"
 
-  if (!cuda_aware_flag) {
+  if (!cuda_aware_flag && nmpi > 1) {
     if (exchange_comm_classic == 0 && exchange_comm_on_host == 0) {
       exchange_comm_on_host = 1;
       exchange_comm_changed = 1;
@@ -431,6 +436,8 @@ void KokkosLMP::accelerator(int narg, char **arg)
     }
   }
 
+#endif
+
   // set newton flags
   // set neighbor binsize, same as neigh_modify command
 
diff --git a/src/MAKE/MACHINES/Makefile.stampede b/src/MAKE/MACHINES/Makefile.stampede
index 69da22c9c9..ecd0810d1d 100644
--- a/src/MAKE/MACHINES/Makefile.stampede
+++ b/src/MAKE/MACHINES/Makefile.stampede
@@ -6,13 +6,13 @@ SHELL = /bin/sh
 # compiler/linker settings
 # specify flags and libraries needed for your compiler
 
-CC =		mpicc -openmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64
-MIC_OPT =       -offload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\""
-CCFLAGS =	-O3 -xhost -fp-model precise -restrict -override-limits $(MIC_OPT)
+CC =		mpicc -qopenmp -DLMP_INTEL_OFFLOAD -DLAMMPS_MEMALIGN=64
+MIC_OPT =       -qoffload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\""
+CCFLAGS =	-O3 -xhost -fp-model precise -restrict -qoverride-limits $(MIC_OPT)
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		mpicc -openmp
+LINK =		mpicc -qopenmp
 LINKFLAGS =	-O3 -xhost
 LIB =           -ltbbmalloc
 SIZE =		size
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 3e6130ac7c..101b94c2a4 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -52,8 +52,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   torque(NULL), quat(NULL), imagebody(NULL), fflag(NULL),
   tflag(NULL), langextra(NULL), sum(NULL), all(NULL),
   remapflag(NULL), xcmimage(NULL), eflags(NULL), orient(NULL),
-  dorient(NULL), id_dilate(NULL), random(NULL), avec_ellipsoid(NULL),
-  avec_line(NULL), avec_tri(NULL)
+  dorient(NULL), id_dilate(NULL), id_gravity(NULL), random(NULL),
+  avec_ellipsoid(NULL), avec_line(NULL), avec_tri(NULL)
 {
   int i,ibody;
 
@@ -124,14 +124,17 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
     if (custom_flag) {
       if (narg < 5) error->all(FLERR,"Illegal fix rigid command");
 
-      // determine whether atom-style variable or atom property is used.
+      // determine whether atom-style variable or atom property is used
+
       if (strstr(arg[4],"i_") == arg[4]) {
         int is_double=0;
         int custom_index = atom->find_custom(arg[4]+2,is_double);
         if (custom_index == -1)
-          error->all(FLERR,"Fix rigid custom requires previously defined property/atom");
+          error->all(FLERR,"Fix rigid custom requires "
+                     "previously defined property/atom");
         else if (is_double)
-          error->all(FLERR,"Fix rigid custom requires integer-valued property/atom");
+          error->all(FLERR,"Fix rigid custom requires "
+                     "integer-valued property/atom");
         int minval = INT_MAX;
         int *value = atom->ivector[custom_index];
         for (i = 0; i < nlocal; i++)
@@ -163,12 +166,15 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
           if (mask[i] & groupbit)
             molecule[i] = (tagint)((tagint)value[i] - minval + 1);
         delete[] value;
+
       } else error->all(FLERR,"Unsupported fix rigid custom property");
+
     } else {
       if (atom->molecule_flag == 0)
         error->all(FLERR,"Fix rigid molecule requires atom attribute molecule");
       molecule = atom->molecule;
     }
+
     iarg = 4 + custom_flag;
 
     tagint maxmol_tag = -1;
@@ -297,6 +303,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   }
 
   // number of linear rigid bodies is counted later
+
   nlinear = 0;
 
   // parse optional args
@@ -308,12 +315,14 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   tstat_flag = 0;
   pstat_flag = 0;
   allremap = 1;
-  id_dilate = NULL;
   t_chain = 10;
   t_iter = 1;
   t_order = 3;
   p_chain = 10;
+
   inpfile = NULL;
+  id_gravity = NULL;
+  id_dilate = NULL;
 
   pcouple = NONE;
   pstyle = ANISO;
@@ -543,12 +552,20 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"reinit") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
       if (strcmp("yes",arg[iarg+1]) == 0) reinitflag = 1;
       else if  (strcmp("no",arg[iarg+1]) == 0) reinitflag = 0;
       else error->all(FLERR,"Illegal fix rigid command");
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"gravity") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
+      delete [] id_gravity;
+      int n = strlen(arg[iarg+1]) + 1;
+      id_gravity = new char[n];
+      strcpy(id_gravity,arg[iarg+1]);
+      iarg += 2;
+
     } else error->all(FLERR,"Illegal fix rigid command");
   }
 
@@ -621,6 +638,9 @@ FixRigid::~FixRigid()
 
   delete random;
   delete [] inpfile;
+  delete [] id_dilate;
+  delete [] id_gravity;
+
   memory->destroy(mol2body);
   memory->destroy(body2mol);
 
@@ -687,7 +707,7 @@ void FixRigid::init()
   avec_tri = (AtomVecTri *) atom->style_match("tri");
 
   // warn if more than one rigid fix
-  // if earlyflag, warn if any post-force fixes come after POEMS fix
+  // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
   for (i = 0; i < modify->nfix; i++)
@@ -701,24 +721,54 @@ void FixRigid::init()
       if (rflag && (modify->fmask[i] & POST_FORCE) &&
           !modify->fix[i]->rigid_flag) {
         char str[128];
-        snprintf(str,128,"Fix %s alters forces after fix rigid",modify->fix[i]->id);
+        snprintf(str,128,"Fix %s alters forces after fix rigid",
+                 modify->fix[i]->id);
         error->warning(FLERR,str);
       }
     }
   }
 
+  // warn if body properties are read from inpfile
+  //   and the gravity keyword is not set and a gravity fix exists
+  // this could mean body particles are overlapped
+  //   and gravity is not applied correctly
+
+  if (inpfile && !id_gravity) {
+    for (i = 0; i < modify->nfix; i++) {
+      if (strcmp(modify->fix[i]->style,"gravity") == 0) {
+        if (comm->me == 0)
+          error->warning(FLERR,"Gravity may not be correctly applied "
+                         "to rigid bodies if they consist of "
+                         "overlapped particles");
+        break;
+      }
+    }
+  }
+
   // error if npt,nph fix comes before rigid fix
 
   for (i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"npt") == 0) break;
     if (strcmp(modify->fix[i]->style,"nph") == 0) break;
   }
+
   if (i < modify->nfix) {
     for (int j = i; j < modify->nfix; j++)
       if (strcmp(modify->fix[j]->style,"rigid") == 0)
         error->all(FLERR,"Rigid fix must come before NPT/NPH fix");
   }
 
+  // add gravity forces based on gravity vector from fix
+
+  if (id_gravity) {
+    int ifix = modify->find_fix(id_gravity);
+    if (ifix < 0) error->all(FLERR,"Fix rigid cannot find fix gravity ID");
+    if (strcmp(modify->fix[ifix]->style,"gravity") != 0)
+      error->all(FLERR,"Fix rigid gravity fix is invalid");
+    int tmp;
+    gvec = (double *) modify->fix[ifix]->extract("gvec",tmp);
+  }
+
   // timestep info
 
   dtv = update->dt;
@@ -1061,8 +1111,17 @@ void FixRigid::compute_forces_and_torques()
     torque[ibody][1] = all[ibody][4] + langextra[ibody][4];
     torque[ibody][2] = all[ibody][5] + langextra[ibody][5];
   }
-}
 
+  // add gravity force to COM of each body
+
+  if (id_gravity) {
+    for (ibody = 0; ibody < nbody; ibody++) {
+      fcm[ibody][0] += gvec[0]*masstotal[ibody];
+      fcm[ibody][1] += gvec[1]*masstotal[ibody];
+      fcm[ibody][2] += gvec[2]*masstotal[ibody];
+    }
+  }
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index 8c4ab9ed49..c261d89cce 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -66,7 +66,8 @@ class FixRigid : public Fix {
   double *step_respa;
   int triclinic;
 
-  char *inpfile;             // file to read rigid body attributes from
+  char *inpfile;            // file to read rigid body attributes from
+
   int rstyle;               // SINGLE,MOLECULE,GROUP
   int setupflag;            // 1 if body properties are setup, else 0
   int earlyflag;            // 1 if forces/torques computed at post_force()
@@ -131,6 +132,9 @@ class FixRigid : public Fix {
   int dilate_group_bit;      // mask for dilation group
   char *id_dilate;           // group name to dilate
 
+  char *id_gravity;         // ID of fix gravity command to add gravity forces
+  double *gvec;             // ptr to gravity vector inside the fix
+
   class RanMars *random;
   class AtomVecEllipsoid *avec_ellipsoid;
   class AtomVecLine *avec_line;
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index ba570d5840..33105418ff 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -57,7 +57,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   xcmimage(NULL), displace(NULL), eflags(NULL), orient(NULL), dorient(NULL),
   avec_ellipsoid(NULL), avec_line(NULL), avec_tri(NULL), counts(NULL),
   itensor(NULL), mass_body(NULL), langextra(NULL), random(NULL),
-  id_dilate(NULL), onemols(NULL)
+  id_dilate(NULL), id_gravity(NULL), onemols(NULL)
 {
   int i;
 
@@ -107,7 +107,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
       bodyID = new tagint[nlocal];
       customflag = 1;
 
-      // determine whether atom-style variable or atom property is used.
+      // determine whether atom-style variable or atom property is used
+
       if (strstr(arg[4],"i_") == arg[4]) {
         int is_double=0;
         int custom_index = atom->find_custom(arg[4]+2,is_double);
@@ -356,6 +357,13 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
       p_chain = force->numeric(FLERR,arg[iarg+1]);
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"gravity") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
+      delete [] id_gravity;
+      int n = strlen(arg[iarg+1]) + 1;
+      id_gravity = new char[n];
+      strcpy(id_gravity,arg[iarg+1]);
+      iarg += 2;
 
     } else error->all(FLERR,"Illegal fix rigid/small command");
   }
@@ -515,6 +523,8 @@ FixRigidSmall::~FixRigidSmall()
 
   delete random;
   delete [] inpfile;
+  delete [] id_dilate;
+  delete [] id_gravity;
 
   memory->destroy(langextra);
   memory->destroy(mass_body);
@@ -543,6 +553,7 @@ void FixRigidSmall::init()
   triclinic = domain->triclinic;
 
   // warn if more than one rigid fix
+  // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
   for (i = 0; i < modify->nfix; i++)
@@ -563,6 +574,23 @@ void FixRigidSmall::init()
     }
   }
 
+  // warn if body properties are read from inpfile or a mol template file
+  //   and the gravity keyword is not set and a gravity fix exists
+  // this could mean body particles are overlapped
+  //   and gravity is not applied correctly
+
+  if ((inpfile || onemols) && !id_gravity) {
+    for (i = 0; i < modify->nfix; i++) {
+      if (strcmp(modify->fix[i]->style,"gravity") == 0) {
+        if (comm->me == 0)
+          error->warning(FLERR,"Gravity may not be correctly applied "
+                         "to rigid bodies if they consist of "
+                         "overlapped particles");
+        break;
+      }
+    }
+  }
+
   // error if npt,nph fix comes before rigid fix
 
   for (i = 0; i < modify->nfix; i++) {
@@ -575,6 +603,17 @@ void FixRigidSmall::init()
         error->all(FLERR,"Rigid fix must come before NPT/NPH fix");
   }
 
+  // add gravity forces based on gravity vector from fix
+
+  if (id_gravity) {
+    int ifix = modify->find_fix(id_gravity);
+    if (ifix < 0) error->all(FLERR,"Fix rigid/small cannot find fix gravity ID");
+    if (strcmp(modify->fix[ifix]->style,"gravity") != 0)
+      error->all(FLERR,"Fix rigid/small gravity fix is invalid");
+    int tmp;
+    gvec = (double *) modify->fix[ifix]->extract("gvec",tmp);
+  }
+
   // timestep info
 
   dtv = update->dt;
@@ -954,8 +993,20 @@ void FixRigidSmall::compute_forces_and_torques()
       tcm[2] += langextra[ibody][5];
     }
   }
-}
 
+  // add gravity force to COM of each body
+
+  if (id_gravity) {
+    double mass;
+    for (ibody = 0; ibody < nlocal_body; ibody++) {
+      mass = body[ibody].mass;
+      fcm = body[ibody].fcm;
+      fcm[0] += gvec[0]*mass;
+      fcm[1] += gvec[1]*mass;
+      fcm[2] += gvec[2]*mass;
+    }
+  }
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 0d1cdb5963..974f5711e2 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -164,6 +164,9 @@ class FixRigidSmall : public Fix {
   int dilate_group_bit;      // mask for dilation group
   char *id_dilate;           // group name to dilate
 
+  char *id_gravity;         // ID of fix gravity command to add gravity forces
+  double *gvec;             // ptr to gravity vector inside the fix
+
   double p_current[3],p_target[3];
 
   // molecules added on-the-fly as rigid bodies
diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp
new file mode 100644
index 0000000000..43b6a419da
--- /dev/null
+++ b/src/SNAP/compute_snap.cpp
@@ -0,0 +1,515 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compute_snap.h"
+#include <cstring>
+#include <cstdlib>
+#include "sna.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{SCALAR,VECTOR,ARRAY};
+
+ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg), cutsq(NULL), list(NULL), snap(NULL),
+  radelem(NULL), wjelem(NULL), snap_peratom(NULL), snapall(NULL)
+{
+
+  array_flag = 1;
+  extarray = 0;
+
+  double rfac0, rmin0;
+  int twojmax, switchflag, bzeroflag;
+  radelem = NULL;
+  wjelem = NULL;
+
+  int ntypes = atom->ntypes;
+  int nargmin = 6+2*ntypes;
+
+  if (narg < nargmin) error->all(FLERR,"Illegal compute snap command");
+
+  // default values
+
+  rmin0 = 0.0;
+  switchflag = 1;
+  bzeroflag = 1;
+  quadraticflag = 0;
+
+  // process required arguments
+
+  memory->create(radelem,ntypes+1,"snap:radelem"); // offset by 1 to match up with types
+  memory->create(wjelem,ntypes+1,"snap:wjelem");
+  rcutfac = atof(arg[3]);
+  rfac0 = atof(arg[4]);
+  twojmax = atoi(arg[5]);
+  for(int i = 0; i < ntypes; i++)
+    radelem[i+1] = atof(arg[6+i]);
+  for(int i = 0; i < ntypes; i++)
+    wjelem[i+1] = atof(arg[6+ntypes+i]);
+
+  // construct cutsq
+
+  double cut;
+  cutmax = 0.0;
+  memory->create(cutsq,ntypes+1,ntypes+1,"snap:cutsq");
+  for(int i = 1; i <= ntypes; i++) {
+    cut = 2.0*radelem[i]*rcutfac;
+    if (cut > cutmax) cutmax = cut;
+    cutsq[i][i] = cut*cut;
+    for(int j = i+1; j <= ntypes; j++) {
+      cut = (radelem[i]+radelem[j])*rcutfac;
+      cutsq[i][j] = cutsq[j][i] = cut*cut;
+    }
+  }
+
+  // process optional args
+
+  int iarg = nargmin;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"rmin0") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      rmin0 = atof(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bzeroflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      bzeroflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"switchflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      switchflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"quadraticflag") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal compute snap command");
+      quadraticflag = atoi(arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Illegal compute snap command");
+  }
+
+  snaptr = new SNA(lmp,rfac0,twojmax,
+                   rmin0,switchflag,bzeroflag);
+
+  ncoeff = snaptr->ncoeff;
+  nperdim = ncoeff;
+  if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;
+  ndims_force = 3;
+  ndims_virial = 6;
+  yoffset = nperdim;
+  zoffset = 2*nperdim;
+  natoms = atom->natoms;
+  size_array_rows = 1+ndims_force*natoms+ndims_virial;
+  size_array_cols = nperdim*atom->ntypes+1;
+  lastcol = size_array_cols-1;
+
+  ndims_peratom = ndims_force;
+  size_peratom = ndims_peratom*nperdim*atom->ntypes;
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeSnap::~ComputeSnap()
+{
+  memory->destroy(snap);
+  memory->destroy(snapall);
+  memory->destroy(snap_peratom);
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+  memory->destroy(cutsq);
+  delete snaptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnap::init()
+{
+  if (force->pair == NULL)
+    error->all(FLERR,"Compute snap requires a pair style be defined");
+
+  if (cutmax > force->pair->cutforce)
+    error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
+
+  // need an occasional full neighbor list
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->compute = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"snap") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute snap");
+  snaptr->init();
+
+  // allocate memory for global array
+
+  memory->create(snap,size_array_rows,size_array_cols,
+                 "snap:snap");
+  memory->create(snapall,size_array_rows,size_array_cols,
+                 "snap:snapall");
+  array = snapall;
+
+  // INCOMPLETE: modify->find_compute()
+  // was called 223960 times by snappy Ta example
+  // that is over 600 times per config?
+  // how is this possible???
+
+  // find compute for reference energy
+
+  char *id_pe = (char *) "thermo_pe";
+  int ipe = modify->find_compute(id_pe);
+  if (ipe == -1)
+    error->all(FLERR,"compute thermo_pe does not exist.");
+  c_pe = modify->compute[ipe];
+
+  // add compute for reference virial tensor
+
+  char *id_virial = (char *) "snap_press";
+  char **newarg = new char*[5];
+  newarg[0] = id_virial;
+  newarg[1] = (char *) "all";
+  newarg[2] = (char *) "pressure";
+  newarg[3] = (char *) "NULL";
+  newarg[4] = (char *) "virial";
+  modify->add_compute(5,newarg);
+  delete [] newarg;
+
+  int ivirial = modify->find_compute(id_virial);
+  if (ivirial == -1)
+    error->all(FLERR,"compute snap_press does not exist.");
+  c_virial = modify->compute[ivirial];
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeSnap::compute_array()
+{
+  int ntotal = atom->nlocal + atom->nghost;
+
+  invoked_array = update->ntimestep;
+
+  // grow snap_peratom array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(snap_peratom);
+    nmax = atom->nmax;
+    memory->create(snap_peratom,nmax,size_peratom,
+                   "snap:snap_peratom");
+  }
+
+  // clear global array
+
+  for (int irow = 0; irow < size_array_rows; irow++)
+    for (int icoeff = 0; icoeff < size_array_cols; icoeff++)
+      snap[irow][icoeff] = 0.0;
+
+  // clear local peratom array
+
+  for (int i = 0; i < ntotal; i++)
+    for (int icoeff = 0; icoeff < size_peratom; icoeff++) {
+      snap_peratom[i][icoeff] = 0.0;
+    }
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  const int inum = list->inum;
+  const int* const ilist = list->ilist;
+  const int* const numneigh = list->numneigh;
+  int** const firstneigh = list->firstneigh;
+  int * const type = atom->type;
+
+  // compute sna derivatives for each atom in group
+  // use full neighbor list to count atoms less than cutoff
+
+  double** const x = atom->x;
+  const int* const mask = atom->mask;
+
+  for (int ii = 0; ii < inum; ii++) {
+    const int i = ilist[ii];
+    if (mask[i] & groupbit) {
+
+      const double xtmp = x[i][0];
+      const double ytmp = x[i][1];
+      const double ztmp = x[i][2];
+      const int itype = type[i];
+      const double radi = radelem[itype];
+      const int* const jlist = firstneigh[i];
+      const int jnum = numneigh[i];
+      const int typeoffset_local = ndims_peratom*nperdim*(itype-1);
+      const int typeoffset_global = nperdim*(itype-1);
+
+      // insure rij, inside, and typej  are of size jnum
+
+      snaptr->grow_rij(jnum);
+
+      // rij[][3] = displacements between atom I and those neighbors
+      // inside = indices of neighbors of I within cutoff
+      // typej = types of neighbors of I within cutoff
+      // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
+
+      int ninside = 0;
+      for (int jj = 0; jj < jnum; jj++) {
+        int j = jlist[jj];
+        j &= NEIGHMASK;
+
+        const double delx = x[j][0] - xtmp;
+        const double dely = x[j][1] - ytmp;
+        const double delz = x[j][2] - ztmp;
+        const double rsq = delx*delx + dely*dely + delz*delz;
+        int jtype = type[j];
+        if (rsq < cutsq[itype][jtype]&&rsq>1e-20) {
+          snaptr->rij[ninside][0] = delx;
+          snaptr->rij[ninside][1] = dely;
+          snaptr->rij[ninside][2] = delz;
+          snaptr->inside[ninside] = j;
+          snaptr->wj[ninside] = wjelem[jtype];
+          snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac;
+          ninside++;
+        }
+      }
+
+      snaptr->compute_ui(ninside);
+      snaptr->compute_zi();
+      snaptr->compute_bi();
+
+      for (int jj = 0; jj < ninside; jj++) {
+        const int j = snaptr->inside[jj];
+        snaptr->compute_duidrj(snaptr->rij[jj],
+                                    snaptr->wj[jj],
+                                    snaptr->rcutij[jj],jj);
+        snaptr->compute_dbidrj();
+
+        // Accumulate dBi/dRi, -dBi/dRj
+
+        double *snadi = snap_peratom[i]+typeoffset_local;
+        double *snadj = snap_peratom[j]+typeoffset_local;
+
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          snadi[icoeff] += snaptr->dblist[icoeff][0];
+          snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+          snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
+          snadj[icoeff] -= snaptr->dblist[icoeff][0];
+          snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+          snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+        }
+
+        if (quadraticflag) {
+          const int quadraticoffset = ncoeff;
+          snadi += quadraticoffset;
+          snadj += quadraticoffset;
+          int ncount = 0;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+            double bi = snaptr->blist[icoeff];
+            double bix = snaptr->dblist[icoeff][0];
+            double biy = snaptr->dblist[icoeff][1];
+            double biz = snaptr->dblist[icoeff][2];
+
+            // diagonal elements of quadratic matrix
+
+            double dbxtmp = bi*bix;
+            double dbytmp = bi*biy;
+            double dbztmp = bi*biz;
+
+            snadi[ncount] +=         dbxtmp;
+            snadi[ncount+yoffset] += dbytmp;
+            snadi[ncount+zoffset] += dbztmp;
+            snadj[ncount] -=         dbxtmp;
+            snadj[ncount+yoffset] -= dbytmp;
+            snadj[ncount+zoffset] -= dbztmp;
+
+            ncount++;
+
+            // upper-triangular elements of quadratic matrix
+
+            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+              double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+                + bix*snaptr->blist[jcoeff];
+              double dbytmp = bi*snaptr->dblist[jcoeff][1]
+                + biy*snaptr->blist[jcoeff];
+              double dbztmp = bi*snaptr->dblist[jcoeff][2]
+                + biz*snaptr->blist[jcoeff];
+
+              snadi[ncount] +=         dbxtmp;
+              snadi[ncount+yoffset] += dbytmp;
+              snadi[ncount+zoffset] += dbztmp;
+              snadj[ncount] -=         dbxtmp;
+              snadj[ncount+yoffset] -= dbytmp;
+              snadj[ncount+zoffset] -= dbztmp;
+
+              ncount++;
+            }
+          }
+
+        }
+      }
+
+      // Accumulate Bi
+
+      // linear contributions
+
+      int k = typeoffset_global;
+      for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+        snap[0][k++] += snaptr->blist[icoeff];
+
+      // quadratic contributions
+
+      if (quadraticflag) {
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+          double bveci = snaptr->blist[icoeff];
+          snap[0][k++] += 0.5*bveci*bveci;
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+            double bvecj = snaptr->blist[jcoeff];
+            snap[0][k++] += bveci*bvecj;
+          }
+        }
+      }
+    }
+  }
+
+  // accumulate bispectrum force contributions to global array
+
+  for (int itype = 0; itype < atom->ntypes; itype++) {
+    const int typeoffset_local = ndims_peratom*nperdim*itype;
+    const int typeoffset_global = nperdim*itype;
+    for (int icoeff = 0; icoeff < nperdim; icoeff++) {
+      int irow = 1;
+      for (int i = 0; i < ntotal; i++) {
+        double *snadi = snap_peratom[i]+typeoffset_local;
+        int iglobal = atom->tag[i];
+        int irow = 3*(iglobal-1)+1;
+        snap[irow][icoeff+typeoffset_global] += snadi[icoeff];
+        snap[irow+1][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
+        snap[irow+2][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
+      }
+    }
+  }
+
+ // accumulate forces to global array
+
+  for (int i = 0; i < atom->nlocal; i++) {
+    int iglobal = atom->tag[i];
+    int irow = 3*(iglobal-1)+1;
+    snap[irow][lastcol] = atom->f[i][0];
+    snap[irow+1][lastcol] = atom->f[i][1];
+    snap[irow+2][lastcol] = atom->f[i][2];
+  }
+
+  // accumulate bispectrum virial contributions to global array
+
+  dbdotr_compute();
+
+  // sum up over all processes
+
+  MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
+
+  // assign energy to last column
+
+  int irow = 0;
+  double reference_energy = c_pe->compute_scalar();
+  snapall[irow++][lastcol] = reference_energy;
+
+  // assign virial stress to last column
+  // switch to Voigt notation
+
+  c_virial->compute_vector();
+  irow += 3*natoms;
+  snapall[irow++][lastcol] = c_virial->vector[0];
+  snapall[irow++][lastcol] = c_virial->vector[1];
+  snapall[irow++][lastcol] = c_virial->vector[2];
+  snapall[irow++][lastcol] = c_virial->vector[5];
+  snapall[irow++][lastcol] = c_virial->vector[4];
+  snapall[irow++][lastcol] = c_virial->vector[3];
+
+}
+
+/* ----------------------------------------------------------------------
+   compute global virial contributions via summing r_i.dB^j/dr_i over
+   own & ghost atoms
+------------------------------------------------------------------------- */
+
+void ComputeSnap::dbdotr_compute()
+{
+  double **x = atom->x;
+  int irow0 = 1+ndims_force*natoms;
+
+  // sum over bispectrum contributions to forces
+  // on all particles including ghosts
+
+  int nall = atom->nlocal + atom->nghost;
+  for (int i = 0; i < nall; i++)
+    for (int itype = 0; itype < atom->ntypes; itype++) {
+      const int typeoffset_local = ndims_peratom*nperdim*itype;
+      const int typeoffset_global = nperdim*itype;
+      double *snadi = snap_peratom[i]+typeoffset_local;
+      for (int icoeff = 0; icoeff < nperdim; icoeff++) {
+        double dbdx = snadi[icoeff];
+        double dbdy = snadi[icoeff+yoffset];
+        double dbdz = snadi[icoeff+zoffset];
+        int irow = irow0;
+        snap[irow++][icoeff+typeoffset_global] += dbdx*x[i][0];
+        snap[irow++][icoeff+typeoffset_global] += dbdy*x[i][1];
+        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][2];
+        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][1];
+        snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][0];
+        snap[irow++][icoeff+typeoffset_global] += dbdy*x[i][0];
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double ComputeSnap::memory_usage()
+{
+
+  double bytes = size_array_rows*size_array_cols *
+    sizeof(double);                                     // snap
+  bytes += size_array_rows*size_array_cols *
+    sizeof(double);                                     // snapall
+  bytes += nmax*size_peratom * sizeof(double);          // snap_peratom
+  bytes += snaptr->memory_usage();                      // SNA object
+
+  return bytes;
+}
diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h
new file mode 100644
index 0000000000..4f30b7c507
--- /dev/null
+++ b/src/SNAP/compute_snap.h
@@ -0,0 +1,82 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(snap,ComputeSnap)
+
+#else
+
+#ifndef LMP_COMPUTE_SNAP_H
+#define LMP_COMPUTE_SNAP_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeSnap : public Compute {
+ public:
+  ComputeSnap(class LAMMPS *, int, char **);
+  ~ComputeSnap();
+  void init();
+  void init_list(int, class NeighList *);
+  void compute_array();
+  double memory_usage();
+
+ private:
+  int natoms, nmax, size_peratom, lastcol;
+  int ncoeff, nperdim, yoffset, zoffset;
+  int ndims_peratom, ndims_force, ndims_virial;
+  double **cutsq;
+  class NeighList *list;
+  double **snap, **snapall;
+  double **snap_peratom;
+  double rcutfac;
+  double *radelem;
+  double *wjelem;
+  class SNA* snaptr;
+  double cutmax;
+  int quadraticflag;
+
+  Compute *c_pe;
+  Compute *c_virial;
+
+  void dbdotr_compute();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute snap requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute snap cutoff is longer than pairwise cutoff
+
+UNDOCUMENTED
+
+W: More than one compute snad/atom
+
+Self-explanatory.
+
+*/
diff --git a/src/SPIN/README b/src/SPIN/README
index a4eb4ff22b..ad296c69b7 100644
--- a/src/SPIN/README
+++ b/src/SPIN/README
@@ -8,7 +8,6 @@ atom in the system
 * integrating the equations of motion for the coupled spin-lattice system
 * implementing magnetic pair interactions and magnetic forces
 * thermostating and applying a transverse damping to the magnetic spins
-* minimizing spin configurations with an adaptive timestep scheme
 * performing geodesic NEB calculations
 * computing and outputing magnetic quantities
 * minimizing the energy or total torque of a magnetic system
diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp
index ad1384ffd2..28c52bb39d 100644
--- a/src/SPIN/atom_vec_spin.cpp
+++ b/src/SPIN/atom_vec_spin.cpp
@@ -848,17 +848,16 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
 
 int AtomVecSpin::data_atom_hybrid(int nlocal, char **values)
 {
-
-  sp[nlocal][0] = utils::numeric(FLERR,values[0],true,lmp);
-  sp[nlocal][1] = utils::numeric(FLERR,values[1],true,lmp);
-  sp[nlocal][2] = utils::numeric(FLERR,values[2],true,lmp);
+  sp[nlocal][3] = utils::numeric(FLERR,values[0],true,lmp);
+  sp[nlocal][0] = utils::numeric(FLERR,values[1],true,lmp);
+  sp[nlocal][1] = utils::numeric(FLERR,values[2],true,lmp);
+  sp[nlocal][2] = utils::numeric(FLERR,values[3],true,lmp);
   double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
                           sp[nlocal][1]*sp[nlocal][1] +
                           sp[nlocal][2]*sp[nlocal][2]);
   sp[nlocal][0] *= inorm;
   sp[nlocal][1] *= inorm;
   sp[nlocal][2] *= inorm;
-  sp[nlocal][3] = utils::numeric(FLERR,values[3],true,lmp);
 
   return 4;
 }
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index 1f808eb1bd..7ee2b5bcfc 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -128,7 +128,7 @@ void ComputeSpin::compute_vector()
   magtot[2] *= scale;
   magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2]));
   spintemperature = hbar*tempnumtot;
-  spintemperature /= (kb*tempdenomtot);
+  spintemperature /= (2.0*kb*tempdenomtot);
 
   vector[0] = magtot[0];
   vector[1] = magtot[1];
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index ec9c98c4f8..6b9ad517bb 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -30,7 +30,8 @@
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
-#include "random_park.h"
+// #include "random_park.h"
+#include "random_mars.h"
 #include "respa.h"
 #include "update.h"
 #include "utils.h"
@@ -74,7 +75,8 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
 
   // initialize Marsaglia RNG with processor-unique seed
 
-  random = new RanPark(lmp,seed + comm->me);
+  // random = new RanPark(lmp,seed + comm->me);
+  random = new RanMars(lmp,seed + comm->me);
 
 }
 
@@ -82,8 +84,6 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) :
 
 FixLangevinSpin::~FixLangevinSpin()
 {
-  memory->destroy(spi);
-  memory->destroy(fmi);
   delete random;
 }
 
@@ -113,15 +113,15 @@ void FixLangevinSpin::init()
   }
   if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin has to come after all other spin fixes");
 
-  memory->create(spi,3,"langevin:spi");
-  memory->create(fmi,3,"langevin:fmi");
-
   gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t));
-  dts = update->dt;
+  dts = 0.25 * update->dt;
 
   double hbar = force->hplanck/MY_2PI;  // eV/(rad.THz)
   double kb = force->boltz;             // eV/K
-  D = (MY_2PI*alpha_t*gil_factor*kb*temp);
+  // D = (MY_2PI*alpha_t*gil_factor*kb*temp);
+
+  D = (alpha_t*gil_factor*kb*temp);
+  // D = (12.0/MY_2PI)*(MY_2PI*alpha_t*gil_factor*kb*temp);
   D /= (hbar*dts);
   sigma = sqrt(2.0*D);
 }
@@ -157,9 +157,12 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3])
 void FixLangevinSpin::add_temperature(double fmi[3])
 {
 
-  double rx = sigma*(2.0*random->uniform() - 1.0);
-  double ry = sigma*(2.0*random->uniform() - 1.0);
-  double rz = sigma*(2.0*random->uniform() - 1.0);
+  // double rx = sigma*(2.0*random->uniform() - 1.0);
+  // double ry = sigma*(2.0*random->uniform() - 1.0);
+  // double rz = sigma*(2.0*random->uniform() - 1.0);
+  double rx = sigma*random->gaussian();
+  double ry = sigma*random->gaussian();
+  double rz = sigma*random->gaussian();
 
   // adding the random field
 
diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h
index b581b70d34..0e4fc69f92 100644
--- a/src/SPIN/fix_langevin_spin.h
+++ b/src/SPIN/fix_langevin_spin.h
@@ -32,12 +32,11 @@ class FixLangevinSpin : public Fix {
   void init();
   void setup(int);
   void post_force_respa(int, int, int);
-  void add_tdamping(double spi[3], double fmi[3]);      // add transverse damping
-  void add_temperature(double fmi[3]);                  // add temperature
-  int tdamp_flag, ldamp_flag, temp_flag;                // damping and temperature flags
+  void add_tdamping(double *, double *);                 // add transverse damping
+  void add_temperature(double *);                        // add temperature
+  int tdamp_flag, ldamp_flag, temp_flag;                 // damping and temperature flags
 
  protected:
-  double *spi, *fmi;
   double alpha_t;               // transverse mag. damping
   double dts;                   // magnetic timestep
   double temp;                  // spin bath temperature
@@ -48,7 +47,7 @@ class FixLangevinSpin : public Fix {
   class Compute *temperature;
 
   int nlevels_respa;
-  class RanPark *random;
+  class RanMars *random;
   int seed;
 
 };
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index e1f24e36c2..2d55de33ea 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -175,7 +175,7 @@ void FixPrecessionSpin::init()
 {
   const double hbar = force->hplanck/MY_2PI;    // eV/(rad.THz)
   const double mub = 5.78901e-5;                // in eV/T
-  const double gyro = mub/hbar;                 // in rad.THz/T
+  const double gyro = 2.0*mub/hbar;             // in rad.THz/T
 
   // convert field quantities to rad.THz
 
@@ -320,48 +320,6 @@ double FixPrecessionSpin::compute_anisotropy_energy(double spi[3])
   return energy;
 }
 
-/* ---------------------------------------------------------------------- */
-
-void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
-{
-  if (ilevel == ilevel_respa) post_force(vflag);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixPrecessionSpin::set_magneticprecession()
-{
-  if (zeeman_flag) {
-    hx = H_field*nhx;
-    hy = H_field*nhy;
-    hz = H_field*nhz;
-  }
-  if (aniso_flag) {
-    Kax = 2.0*Kah*nax;
-    Kay = 2.0*Kah*nay;
-    Kaz = 2.0*Kah*naz;
-  }
-}
-
-/* ----------------------------------------------------------------------
-   compute cubic aniso energy of spin i
-------------------------------------------------------------------------- */
-
-double FixPrecessionSpin::compute_cubic_energy(double spi[3])
-{
-  double energy = 0.0;
-  double skx,sky,skz;
-
-  skx = spi[0]*nc1x+spi[1]*nc1y+spi[2]*nc1z;
-  sky = spi[0]*nc2x+spi[1]*nc2y+spi[2]*nc2z;
-  skz = spi[0]*nc3x+spi[1]*nc3y+spi[2]*nc3z;
-
-  energy = k1c*(skx*skx*sky*sky + sky*sky*skz*skz + skx*skx*skz*skz);
-  energy += k2c*skx*skx*sky*sky*skz*skz;
-
-  return energy;
-}
-
 /* ----------------------------------------------------------------------
    compute cubic anisotropy interaction for spin i
 ------------------------------------------------------------------------- */
@@ -396,9 +354,44 @@ void FixPrecessionSpin::compute_cubic(double spi[3], double fmi[3])
   sixy = k2ch*(nc1y*six1 + nc2y*six2 + nc3y*six3);
   sixz = k2ch*(nc1z*six1 + nc2z*six2 + nc3z*six3);
 
-  fmi[0] += fourx + sixx;
-  fmi[1] += foury + sixy;
-  fmi[2] += fourz + sixz;
+  fmi[0] += (fourx + sixx);
+  fmi[1] += (foury + sixy);
+  fmi[2] += (fourz + sixz);
+}
+
+/* ----------------------------------------------------------------------
+   compute cubic aniso energy of spin i
+------------------------------------------------------------------------- */
+
+double FixPrecessionSpin::compute_cubic_energy(double spi[3])
+{
+  double energy = 0.0;
+  double skx,sky,skz;
+
+  skx = spi[0]*nc1x+spi[1]*nc1y+spi[2]*nc1z;
+  sky = spi[0]*nc2x+spi[1]*nc2y+spi[2]*nc2z;
+  skz = spi[0]*nc3x+spi[1]*nc3y+spi[2]*nc3z;
+
+  energy = k1c*(skx*skx*sky*sky + sky*sky*skz*skz + skx*skx*skz*skz);
+  energy += k2c*skx*skx*sky*sky*skz*skz;
+
+  return energy;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::set_magneticprecession()
+{
+  if (zeeman_flag) {
+    hx = H_field*nhx;
+    hy = H_field*nhy;
+    hz = H_field*nhz;
+  }
+  if (aniso_flag) {
+    Kax = 2.0*Kah*nax;
+    Kay = 2.0*Kah*nay;
+    Kaz = 2.0*Kah*naz;
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -422,3 +415,10 @@ void FixPrecessionSpin::min_post_force(int vflag)
 {
   post_force(vflag);
 }
+
+/* ---------------------------------------------------------------------- */
+
+void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+{
+  if (ilevel == ilevel_respa) post_force(vflag);
+}
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index a393fe7021..a7372b480d 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -252,7 +252,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
       if (eflag) {
         if (rsq <= local_cut2) {
           evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
-          evdwl *= hbar;
+          evdwl *= 0.5*hbar;
         }
       } else evdwl = 0.0;
 
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index 356f73a809..124522a9b9 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -296,7 +296,7 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
         if (rsq <= local_cut2) {
           evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] +
             spi[2]*fmi[2];
-          evdwl *= hbar;
+          evdwl *= 0.5*hbar;
         }
       } else evdwl = 0.0;
 
diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
index af68c0d256..04c2dc408d 100644
--- a/src/SPIN/pair_spin_dmi.cpp
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -319,7 +319,6 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
   // if interaction applies to type ii,
   // locflag = 1 and compute pair interaction
 
-  //i = ilist[ii];
   if (locflag == 1) {
 
     xi[0] = x[ii][0];
@@ -373,9 +372,9 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double
   dmiy = eij[2]*v_dmx[itype][jtype] - eij[0]*v_dmz[itype][jtype];
   dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype];
 
-  fmi[0] -= 2.0*(dmiy*spj[2] - dmiz*spj[1]);
-  fmi[1] -= 2.0*(dmiz*spj[0] - dmix*spj[2]);
-  fmi[2] -= 2.0*(dmix*spj[1] - dmiy*spj[0]);
+  fmi[0] -= (dmiy*spj[2] - dmiz*spj[1]);
+  fmi[1] -= (dmiz*spj[0] - dmix*spj[2]);
+  fmi[2] -= (dmix*spj[1] - dmiy*spj[0]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index ce5cf325c6..6eacb04ee3 100644
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -243,6 +243,7 @@ void PairSpinExchange::compute(int eflag, int vflag)
       if (eflag) {
         evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
         evdwl *= 0.5*hbar;
+        // evdwl *= hbar;
       } else evdwl = 0.0;
 
       if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
@@ -351,9 +352,9 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3],
   Jex *= (1.0-J2[itype][jtype]*ra);
   Jex *= exp(-ra);
 
-  fmi[0] += 2.0*Jex*spj[0];
-  fmi[1] += 2.0*Jex*spj[1];
-  fmi[2] += 2.0*Jex*spj[2];
+  fmi[0] += Jex*spj[0];
+  fmi[1] += Jex*spj[1];
+  fmi[2] += Jex*spj[2];
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp
index 664f8df56c..fabad4ae4d 100644
--- a/src/SPIN/pair_spin_magelec.cpp
+++ b/src/SPIN/pair_spin_magelec.cpp
@@ -251,7 +251,7 @@ void PairSpinMagelec::compute(int eflag, int vflag)
 
       if (eflag) {
         evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
-        evdwl *= hbar;
+        evdwl *= 0.5*hbar;
       } else evdwl = 0.0;
 
       if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
@@ -362,17 +362,17 @@ void PairSpinMagelec::compute_magelec(int i, int j, double eij[3], double fmi[3]
   vy = v_mey[itype][jtype];
   vz = v_mez[itype][jtype];
 
-  meix = vy*eij[2] - vz*eij[1];
-  meiy = vz*eij[0] - vx*eij[2];
-  meiz = vx*eij[1] - vy*eij[0];
+  meix = (vy*eij[2] - vz*eij[1]);
+  meiy = (vz*eij[0] - vx*eij[2]);
+  meiz = (vx*eij[1] - vy*eij[0]);
 
   meix *= ME[itype][jtype];
   meiy *= ME[itype][jtype];
   meiz *= ME[itype][jtype];
 
-  fmi[0] += spj[1]*meiz - spj[2]*meiy;
-  fmi[1] += spj[2]*meix - spj[0]*meiz;
-  fmi[2] += spj[0]*meiy - spj[1]*meix;
+  fmi[0] += (spj[1]*meiz - spj[2]*meiy);
+  fmi[1] += (spj[2]*meix - spj[0]*meiz);
+  fmi[2] += (spj[0]*meiy - spj[1]*meix);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -391,17 +391,17 @@ void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double sp
   vy = v_mey[itype][jtype];
   vz = v_mez[itype][jtype];
 
-  meix = spi[1]*spi[2] - spi[2]*spj[1];
-  meiy = spi[2]*spi[0] - spi[0]*spj[2];
-  meiz = spi[0]*spi[1] - spi[1]*spj[0];
+  meix = (spi[1]*spi[2] - spi[2]*spj[1]);
+  meiy = (spi[2]*spi[0] - spi[0]*spj[2]);
+  meiz = (spi[0]*spi[1] - spi[1]*spj[0]);
 
   meix *= ME_mech[itype][jtype];
   meiy *= ME_mech[itype][jtype];
   meiz *= ME_mech[itype][jtype];
 
-  fi[0] += meiy*vz - meiz*vy;
-  fi[1] += meiz*vx - meix*vz;
-  fi[2] += meix*vy - meiy*vx;
+  fi[0] += (meiy*vz - meiz*vy);
+  fi[1] += (meiz*vx - meix*vz);
+  fi[2] += (meix*vy - meiy*vx);
 
 }
 
diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
index a3114497a6..4a5d453de2 100644
--- a/src/SPIN/pair_spin_neel.cpp
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -260,7 +260,7 @@ void PairSpinNeel::compute(int eflag, int vflag)
 
       if (eflag) {
         evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
-        evdwl *= hbar;
+        evdwl *= 0.5*hbar;
       } else evdwl = 0.0;
 
       if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
diff --git a/src/USER-CGDNA/Install.sh b/src/USER-CGDNA/Install.sh
index fa62b0daf2..9ef10d3f62 100755
--- a/src/USER-CGDNA/Install.sh
+++ b/src/USER-CGDNA/Install.sh
@@ -30,8 +30,10 @@ action () {
 
 action  bond_oxdna_fene.cpp bond_fene.h
 action  bond_oxdna2_fene.cpp bond_fene.h
+action  bond_oxrna2_fene.cpp bond_fene.h
 action  bond_oxdna_fene.h bond_fene.h
 action  bond_oxdna2_fene.h bond_fene.h
+action  bond_oxrna2_fene.h bond_fene.h
 action  fix_nve_dotc_langevin.cpp atom_vec_ellipsoid.h
 action  fix_nve_dotc_langevin.h atom_vec_ellipsoid.h
 action  fix_nve_dot.cpp atom_vec_ellipsoid.h
@@ -43,13 +45,23 @@ action  pair_oxdna_coaxstk.h atom_vec_ellipsoid.h
 action  pair_oxdna2_coaxstk.h atom_vec_ellipsoid.h
 action  pair_oxdna_excv.cpp atom_vec_ellipsoid.h
 action  pair_oxdna2_excv.cpp atom_vec_ellipsoid.h
+action  pair_oxrna2_excv.cpp atom_vec_ellipsoid.h
 action  pair_oxdna_excv.h atom_vec_ellipsoid.h
 action  pair_oxdna2_excv.h atom_vec_ellipsoid.h
+action  pair_oxrna2_excv.h atom_vec_ellipsoid.h
 action  pair_oxdna_hbond.cpp atom_vec_ellipsoid.h
 action  pair_oxdna_hbond.h atom_vec_ellipsoid.h
+action  pair_oxrna2_hbond.cpp atom_vec_ellipsoid.h
+action  pair_oxrna2_hbond.h atom_vec_ellipsoid.h
 action  pair_oxdna_stk.cpp atom_vec_ellipsoid.h
 action  pair_oxdna_stk.h atom_vec_ellipsoid.h
+action  pair_oxrna2_stk.cpp atom_vec_ellipsoid.h
+action  pair_oxrna2_stk.h atom_vec_ellipsoid.h
 action  pair_oxdna_xstk.cpp atom_vec_ellipsoid.h
 action  pair_oxdna_xstk.h atom_vec_ellipsoid.h
+action  pair_oxrna2_xstk.cpp atom_vec_ellipsoid.h
+action  pair_oxrna2_xstk.h atom_vec_ellipsoid.h
 action  pair_oxdna2_dh.cpp atom_vec_ellipsoid.h
 action  pair_oxdna2_dh.h atom_vec_ellipsoid.h
+action  pair_oxrna2_dh.cpp atom_vec_ellipsoid.h
+action  pair_oxrna2_dh.h atom_vec_ellipsoid.h
diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README
deleted file mode 100644
index 48d6178d13..0000000000
--- a/src/USER-CGDNA/README
+++ /dev/null
@@ -1,87 +0,0 @@
-This package contains a LAMMPS implementation of coarse-grained
-models of DNA, which can be used to model sequence-specific
-DNA strands.
-
-Please cite [1] and the relevant oxDNA articles in any publication 
-that uses this package.
-
-See the doc pages and [2,3,4] for the individual bond and pair styles. 
-The packages contains also a new Langevin-type rigid-body integrator,
-which has also its own doc page and is explained in [5].
-
-[1] O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge,
-"Coarse-grained simulation of DNA using LAMMPS", 
-Eur. Phys. J. E 41, 57 (2018).
-
-[2] T. Ouldridge, A. Louis, J. Doye, "Structural, mechanical, 
-and thermodynamic properties of a coarse-grained DNA model",
-J. Chem. Phys. 134, 085101 (2011).
-
-[3] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA 
-self-assembly, DPhil. University of Oxford (2011).
-
-[4] B.E. Snodin, F. Randisi, M. Mosayebi, et al., Introducing
-Improved Structural Properties and Salt Dependence into a Coarse-Grained
-Model of DNA, J. Chem. Phys. 142, 234901 (2015).
-
-[5] R. Davidchack, T. Ouldridge, M. Tretyakov, "New Langevin and 
-gradient thermostats for rigid body dynamics", J. Chem. Phys. 142, 
-144114 (2015).
-
-Example input and data files can be found in
-/examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. Python setup 
-tools which create single straight or helical DNA strands as
-well as DNA duplexes or arrays of duplexes can be found in
-/examples/USER/cgdna/util/. A technical report with more information
-on the models, the structure of the input and data file, the setup tool
-and the performance of the LAMMPS-implementation of oxDNA can be found
-in /doc/src/PDF/USER-CGDNA.pdf.
-
-IMPORTANT NOTE: This package can only be used if LAMMPS is compiled
-with the MOLECULE and ASPHERE packages.  These should be included in
-the LAMMPS build by typing "make yes-asphere yes-molecule" prior to
-the usual compilation (see the "Including/excluding packages" section
-of the LAMMPS manual).
-
-The creator of this package is:
-
-Dr Oliver Henrich
-University of Strathclyde, Glasgow, UK
-oliver d o t henrich a t strath d o t ac d o t uk
-
-
---------------------------------------------------------------------------
-
-** Bond styles provided by this package:
-
-bond_oxdna_fene.cpp:  backbone connectivity, a modified FENE potential
-
-bond_oxdna2_fene.cpp: corresponding bond style in oxDNA2 (see [3])
-
-** Pair styles provided by this package:
-
-pair_oxdna_excv.cpp:  excluded volume interaction between the nucleotides
-
-pair_oxdna_stk.cpp:  stacking interaction between consecutive nucleotides
-                     on the same strand
-
-pair_oxdna_hbond.cpp:  hydrogen-bonding interaction between complementary
-                       nucleotides on different strands, e.g. A-T and C-G
-
-pair_oxdna_xstk.cpp:  cross-stacking interaction between nucleotides
-
-pair_oxdna_coaxstk.cpp:  coaxial stacking interaction between nucleotides
-
-
-pair_oxdna2_excv.cpp, pair_oxdna2_coaxstk.cpp:
-                     corresponding pair styles in oxDNA2 (see [3])
-
-pair_oxdna2_dh.cpp:  Debye-Hueckel electrostatic interaction between backbone
-                     sites
-
-** Fixes provided by this package:
-
-fix_nve_dotc_langevin.cpp:  fix for Langevin-type rigid body integrator "C"
-                            in above Ref. [3] 
-
-fix_nve_dot.cpp:  NVE-type rigid body integrator without noise
diff --git a/src/USER-CGDNA/README.md b/src/USER-CGDNA/README.md
new file mode 100644
index 0000000000..138638525e
--- /dev/null
+++ b/src/USER-CGDNA/README.md
@@ -0,0 +1,105 @@
+This package contains a LAMMPS implementation of coarse-grained
+models of DNA, which can be used to model sequence-specific
+DNA strands.
+
+Please cite 
+
+[![DOI](https://zenodo.org/badge/132764768.svg)](https://zenodo.org/badge/latestdoi/132764768)
+
+as well as [1] and the relevant oxDNA, oxDNA2 and oxRNA2 articles 
+in any publication that uses this package.
+
+See the doc pages and [2,3,4,5,6] for the individual bond and pair styles. 
+The packages contains also a new Langevin-type rigid-body integrator,
+which has also its own doc page and is explained in [7].
+
+[1] O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge,
+"Coarse-grained simulation of DNA using LAMMPS", 
+Eur. Phys. J. E 41, 57 (2018).
+
+[2] T. Ouldridge, A. Louis, J. Doye, "Structural, mechanical, 
+and thermodynamic properties of a coarse-grained DNA model",
+J. Chem. Phys. 134, 085101 (2011).
+
+[3] T.E. Ouldridge, "Coarse-grained modelling of DNA and DNA 
+self-assembly", DPhil. University of Oxford (2011).
+
+[4] B.E. Snodin, F. Randisi, M. Mosayebi, et al., "Introducing
+Improved structural properties and salt dependence into a coarse-grained
+model of DNA", J. Chem. Phys. 142, 234901 (2015).
+
+[5] P. Sulc, F. Romano, T.E. Ouldridge, et al., "A nucleotide-level 
+coarse-grained model of RNA", J. Chem. Phys. 140, 235102 (2014).
+
+[6] P. Sulc, F. Romano, T.E. Ouldridge, et al., "Sequence-dependent 
+thermodynamics of a coarse-grained DNA model",
+J. Chem. Phys. 137, 135101 (2012). 
+
+[7] R. Davidchack, T. Ouldridge, M. Tretyakov, "New Langevin and 
+gradient thermostats for rigid body dynamics", J. Chem. Phys. 142, 
+144114 (2015).
+
+Example input and data files can be found in
+/examples/USER/cgdna/examples/oxDNA/, /oxDNA2/ and /oxRNA2/. 
+Python setup tools which create single straight or helical DNA or RNA 
+strands as well as DNA or RNA duplexes or arrays of duplexes can be 
+found in /examples/USER/cgdna/util/. A technical report with more 
+general information on the model, its implementation and performance 
+as well as the structure of the data and input file can be found
+in /doc/src/PDF/USER-CGDNA.pdf.
+
+IMPORTANT NOTE: This package can only be used if LAMMPS is compiled
+with the MOLECULE and ASPHERE packages.  These should be included in
+the LAMMPS build by typing "make yes-asphere yes-molecule" prior to
+the usual compilation (see the "Including/excluding packages" section
+of the LAMMPS manual).
+
+The creator of this package is:
+
+Dr Oliver Henrich
+University of Strathclyde, Glasgow, UK
+oliver d o t henrich a t strath d o t ac d o t uk
+
+
+--------------------------------------------------------------------------
+
+** Bond styles provided by this package:
+
+bond_oxdna_fene.cpp:    backbone connectivity, 
+                        a modified FENE potential (see [2,3])
+
+bond_oxdna2_fene.cpp:   corresponding bond style in oxDNA2 (see [4])
+
+bond_oxrna2_fene.cpp:   corresponding bond style in oxRNA2 (see [5])
+
+** Pair styles provided by this package:
+
+pair_oxdna_excv.cpp:    excluded volume interaction between the nucleotides
+
+pair_oxdna_stk.cpp:     stacking interaction between consecutive nucleotides
+                        on the same strand
+
+pair_oxdna_hbond.cpp:   hydrogen-bonding interaction between complementary
+                        nucleotides on different strands, e.g. A-T and C-G
+
+pair_oxdna_xstk.cpp:    cross-stacking interaction between nucleotides
+
+pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides
+
+pair_oxdna2_excv.cpp, pair_oxdna2_coaxstk.cpp: 
+                        corresponding pair styles in oxDNA2 (see [4])
+
+pair_oxrna2_excv.cpp, pair_oxrna2_stk.cpp, pair_oxrna2_hbond.cpp, 
+pair_oxrna2_xstk.cpp: 
+                        corresponding pair styles in oxDNA2 (see [5])
+
+pair_oxdna2_dh.cpp, pair_oxrna2_dh.cpp:  
+               Debye-Hueckel electrostatic interaction between backbone sites
+
+
+** Fixes provided by this package:
+
+fix_nve_dotc_langevin.cpp:  fix for Langevin-type rigid body integrator "C"
+                            in above Ref. [7] 
+
+fix_nve_dot.cpp:  NVE-type rigid body integrator without noise
diff --git a/src/USER-CGDNA/bond_oxrna2_fene.cpp b/src/USER-CGDNA/bond_oxrna2_fene.cpp
new file mode 100644
index 0000000000..bdddccda87
--- /dev/null
+++ b/src/USER-CGDNA/bond_oxrna2_fene.cpp
@@ -0,0 +1,49 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include "bond_oxrna2_fene.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+BondOxrna2Fene::BondOxrna2Fene(LAMMPS *lmp) : BondOxdnaFene(lmp)
+{
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+BondOxrna2Fene::~BondOxrna2Fene()
+{
+
+}
+
+/* ----------------------------------------------------------------------
+    compute vector COM-sugar-phosphate backbone interaction site in oxRNA2
+------------------------------------------------------------------------- */
+void BondOxrna2Fene::compute_interaction_sites(double e1[3], double /*e2*/[3],
+  double e3[3], double r[3])
+{
+  double d_cs_x=-0.4, d_cs_z=+0.2;
+
+  r[0] = d_cs_x*e1[0] + d_cs_z*e3[0];
+  r[1] = d_cs_x*e1[1] + d_cs_z*e3[1];
+  r[2] = d_cs_x*e1[2] + d_cs_z*e3[2];
+
+}
diff --git a/src/USER-CGDNA/bond_oxrna2_fene.h b/src/USER-CGDNA/bond_oxrna2_fene.h
new file mode 100644
index 0000000000..585a253eb5
--- /dev/null
+++ b/src/USER-CGDNA/bond_oxrna2_fene.h
@@ -0,0 +1,65 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(oxrna2/fene,BondOxrna2Fene)
+
+#else
+
+#ifndef LMP_BOND_OXRNA2_FENE_H
+#define LMP_BOND_OXRNA2_FENE_H
+
+#include "bond_oxdna_fene.h"
+
+namespace LAMMPS_NS {
+
+class BondOxrna2Fene : public BondOxdnaFene {
+ public:
+  BondOxrna2Fene(class LAMMPS *);
+  virtual ~BondOxrna2Fene();
+  virtual void compute_interaction_sites(double *, double *, double *,
+    double *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+W: FENE bond too long: %ld %d %d %g
+
+A FENE bond has stretched dangerously far.  It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up.
+
+E: Bad FENE bond
+
+Two atoms in a FENE bond have become so far apart that the bond cannot
+be computed.
+
+E: Incorrect args for bond coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+W: Use special bonds = 0,1,1 with bond style oxrna
+
+Most FENE models need this setting for the special_bonds command.
+
+W: FENE bond too long: %ld %g
+
+A FENE bond has stretched dangerously far.  It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp
index 44413ee7f1..e698d8d906 100644
--- a/src/USER-CGDNA/pair_oxdna2_dh.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp
@@ -64,7 +64,7 @@ PairOxdna2Dh::~PairOxdna2Dh()
     compute vector COM-sugar-phosphate backbone interaction site in oxDNA2
 ------------------------------------------------------------------------- */
 void PairOxdna2Dh::compute_interaction_sites(double e1[3],
-  double e2[3], double r[3])
+  double e2[3], double /*e3*/[3], double r[3])
 {
   double d_cs_x=-0.34, d_cs_y=+0.3408;
 
@@ -125,7 +125,7 @@ void PairOxdna2Dh::compute(int eflag, int vflag)
     MathExtra::q_to_exyz(qa,ax,ay,az);
 
     // vector COM-backbone site a
-    compute_interaction_sites(ax,ay,ra_cs);
+    compute_interaction_sites(ax,ay,az,ra_cs);
 
     rtmp_s[0] = x[a][0] + ra_cs[0];
     rtmp_s[1] = x[a][1] + ra_cs[1];
@@ -145,7 +145,7 @@ void PairOxdna2Dh::compute(int eflag, int vflag)
       MathExtra::q_to_exyz(qb,bx,by,bz);
 
       // vector COM-backbone site b
-      compute_interaction_sites(bx,by,rb_cs);
+      compute_interaction_sites(bx,by,bz,rb_cs);
 
       // vector backbone site b to a
       delr[0] = rtmp_s[0] - x[b][0] - rb_cs[0];
diff --git a/src/USER-CGDNA/pair_oxdna2_dh.h b/src/USER-CGDNA/pair_oxdna2_dh.h
index 7c907168e3..da72060927 100644
--- a/src/USER-CGDNA/pair_oxdna2_dh.h
+++ b/src/USER-CGDNA/pair_oxdna2_dh.h
@@ -28,7 +28,8 @@ class PairOxdna2Dh : public Pair {
  public:
   PairOxdna2Dh(class LAMMPS *);
   virtual ~PairOxdna2Dh();
-  virtual void compute_interaction_sites(double *, double *, double *);
+  virtual void compute_interaction_sites(double *, double *, double *,
+    double *);
   virtual void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h
index e89e9bdbaa..79c8fa24ed 100644
--- a/src/USER-CGDNA/pair_oxdna_coaxstk.h
+++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h
@@ -14,6 +14,7 @@
 #ifdef PAIR_CLASS
 
 PairStyle(oxdna/coaxstk,PairOxdnaCoaxstk)
+PairStyle(oxrna2/coaxstk,PairOxdnaCoaxstk)
 
 #else
 
diff --git a/src/USER-CGDNA/pair_oxrna2_dh.cpp b/src/USER-CGDNA/pair_oxrna2_dh.cpp
new file mode 100644
index 0000000000..7cc785ad39
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_dh.cpp
@@ -0,0 +1,47 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
+------------------------------------------------------------------------- */
+
+#include "pair_oxrna2_dh.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Dh::PairOxrna2Dh(LAMMPS *lmp) : PairOxdna2Dh(lmp)
+{
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Dh::~PairOxrna2Dh()
+{
+
+}
+
+/* ----------------------------------------------------------------------
+    compute vector COM-sugar-phosphate backbone interaction site in oxRNA2
+------------------------------------------------------------------------- */
+void PairOxrna2Dh::compute_interaction_sites(double e1[3], double /*e2*/[3],
+  double e3[3], double r[3])
+{
+  double d_cs_x=-0.4, d_cs_z=+0.2;
+
+  r[0] = d_cs_x*e1[0] + d_cs_z*e3[0];
+  r[1] = d_cs_x*e1[1] + d_cs_z*e3[1];
+  r[2] = d_cs_x*e1[2] + d_cs_z*e3[2];
+
+}
diff --git a/src/USER-CGDNA/pair_oxrna2_dh.h b/src/USER-CGDNA/pair_oxrna2_dh.h
new file mode 100644
index 0000000000..8ff4010113
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_dh.h
@@ -0,0 +1,53 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxrna2/dh,PairOxrna2Dh)
+
+#else
+
+#ifndef LMP_PAIR_OXRNA2_DH_H
+#define LMP_PAIR_OXRNA2_DH_H
+
+#include "pair_oxdna2_dh.h"
+
+namespace LAMMPS_NS {
+
+class PairOxrna2Dh : public PairOxdna2Dh {
+ public:
+  PairOxrna2Dh(class LAMMPS *);
+  virtual ~PairOxrna2Dh();
+  virtual void compute_interaction_sites(double *, double *, double *,
+    double *);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxrna2_excv.cpp b/src/USER-CGDNA/pair_oxrna2_excv.cpp
new file mode 100644
index 0000000000..3c0194d636
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_excv.cpp
@@ -0,0 +1,55 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_oxrna2_excv.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Excv::PairOxrna2Excv(LAMMPS *lmp) : PairOxdnaExcv(lmp)
+{
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Excv::~PairOxrna2Excv()
+{
+
+}
+
+/* ----------------------------------------------------------------------
+    compute vector COM-excluded volume interaction sites in oxRNA2
+------------------------------------------------------------------------- */
+void PairOxrna2Excv::compute_interaction_sites(double e1[3], double /*e2*/[3],
+  double e3[3], double rs[3], double rb[3])
+{
+  double d_cs_x=-0.4, d_cs_z=+0.2, d_cb=+0.4;
+
+  rs[0] = d_cs_x*e1[0] + d_cs_z*e3[0];
+  rs[1] = d_cs_x*e1[1] + d_cs_z*e3[1];
+  rs[2] = d_cs_x*e1[2] + d_cs_z*e3[2];
+
+  rb[0] = d_cb*e1[0];
+  rb[1] = d_cb*e1[1];
+  rb[2] = d_cb*e1[2];
+
+}
diff --git a/src/USER-CGDNA/pair_oxrna2_excv.h b/src/USER-CGDNA/pair_oxrna2_excv.h
new file mode 100644
index 0000000000..2dfb356203
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_excv.h
@@ -0,0 +1,52 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxrna2/excv,PairOxrna2Excv)
+
+#else
+
+#ifndef LMP_PAIR_OXRNA2_EXCV_H
+#define LMP_PAIR_OXRNA2_EXCV_H
+
+#include "pair_oxdna_excv.h"
+
+namespace LAMMPS_NS {
+
+class PairOxrna2Excv : public PairOxdnaExcv {
+ public:
+  PairOxrna2Excv(class LAMMPS *);
+  virtual ~PairOxrna2Excv();
+  virtual void compute_interaction_sites(double *, double *,
+    double *, double *, double *);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.cpp b/src/USER-CGDNA/pair_oxrna2_hbond.cpp
new file mode 100644
index 0000000000..08e1b1d737
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_hbond.cpp
@@ -0,0 +1,58 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
+------------------------------------------------------------------------- */
+
+#include "pair_oxrna2_hbond.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Hbond::PairOxrna2Hbond(LAMMPS *lmp) : PairOxdnaHbond(lmp)
+{
+  single_enable = 0;
+  writedata = 1;
+
+  // sequence-specific base-pairing strength
+  // A:0 C:1 G:2 U:3, 5'- [i][j] -3'
+
+  alpha_hb[0][0] = 1.00000;
+  alpha_hb[0][1] = 1.00000;
+  alpha_hb[0][2] = 1.00000;
+  alpha_hb[0][3] = 0.94253;
+
+  alpha_hb[1][0] = 1.00000;
+  alpha_hb[1][1] = 1.00000;
+  alpha_hb[1][2] = 1.22288;
+  alpha_hb[1][3] = 1.00000;
+
+  alpha_hb[2][0] = 1.00000;
+  alpha_hb[2][1] = 1.22288;
+  alpha_hb[2][2] = 1.00000;
+  alpha_hb[2][3] = 0.58655;
+
+  alpha_hb[3][0] = 0.94253;
+  alpha_hb[3][1] = 1.00000;
+  alpha_hb[3][2] = 0.58655;
+  alpha_hb[3][3] = 1.00000;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Hbond::~PairOxrna2Hbond()
+{
+
+}
diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.h b/src/USER-CGDNA/pair_oxrna2_hbond.h
new file mode 100644
index 0000000000..3386cc23ec
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_hbond.h
@@ -0,0 +1,50 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxrna2/hbond,PairOxrna2Hbond)
+
+#else
+
+#ifndef LMP_PAIR_OXRNA2_HBOND_H
+#define LMP_PAIR_OXRNA2_HBOND_H
+
+#include "pair_oxdna_hbond.h"
+
+namespace LAMMPS_NS {
+
+class PairOxrna2Hbond : public PairOxdnaHbond {
+ public:
+  PairOxrna2Hbond(class LAMMPS *);
+  virtual ~PairOxrna2Hbond();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxrna2_stk.cpp b/src/USER-CGDNA/pair_oxrna2_stk.cpp
new file mode 100644
index 0000000000..de2cd63799
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_stk.cpp
@@ -0,0 +1,1435 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_oxrna2_stk.h"
+#include "mf_oxdna.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "utils.h"
+#include "atom_vec_ellipsoid.h"
+#include "math_extra.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MFOxdna;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Stk::PairOxrna2Stk(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+  writedata = 1;
+
+  // sequence-specific stacking strength
+  // A:0 C:1 G:2 U:3, 5'- [i][j] -3'
+
+  eta_st[0][0] = 0.93851;
+  eta_st[0][1] = 1.12901;
+  eta_st[0][2] = 1.15626;
+  eta_st[0][3] = 0.88850;
+
+  eta_st[1][0] = 0.86331;
+  eta_st[1][1] = 1.05060;
+  eta_st[1][2] = 0.90982;
+  eta_st[1][3] = 0.83252;
+
+  eta_st[2][0] = 0.99407;
+  eta_st[2][1] = 1.14333;
+  eta_st[2][2] = 1.06573;
+  eta_st[2][3] = 0.91705;
+
+  eta_st[3][0] = 0.98804;
+  eta_st[3][1] = 1.04949;
+  eta_st[3][2] = 1.12063;
+  eta_st[3][3] = 0.83818;
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Stk::~PairOxrna2Stk()
+{
+  if (allocated) {
+
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(epsilon_st);
+    memory->destroy(a_st);
+    memory->destroy(cut_st_0);
+    memory->destroy(cut_st_c);
+    memory->destroy(cut_st_lo);
+    memory->destroy(cut_st_hi);
+    memory->destroy(cut_st_lc);
+    memory->destroy(cut_st_hc);
+    memory->destroy(b_st_lo);
+    memory->destroy(b_st_hi);
+    memory->destroy(shift_st);
+    memory->destroy(cutsq_st_hc);
+
+    memory->destroy(a_st5);
+    memory->destroy(theta_st5_0);
+    memory->destroy(dtheta_st5_ast);
+    memory->destroy(b_st5);
+    memory->destroy(dtheta_st5_c);
+
+    memory->destroy(a_st6);
+    memory->destroy(theta_st6_0);
+    memory->destroy(dtheta_st6_ast);
+    memory->destroy(b_st6);
+    memory->destroy(dtheta_st6_c);
+
+    memory->destroy(a_st9);
+    memory->destroy(theta_st9_0);
+    memory->destroy(dtheta_st9_ast);
+    memory->destroy(b_st9);
+    memory->destroy(dtheta_st9_c);
+
+    memory->destroy(a_st10);
+    memory->destroy(theta_st10_0);
+    memory->destroy(dtheta_st10_ast);
+    memory->destroy(b_st10);
+    memory->destroy(dtheta_st10_c);
+
+    memory->destroy(a_st1);
+    memory->destroy(cosphi_st1_ast);
+    memory->destroy(b_st1);
+    memory->destroy(cosphi_st1_c);
+    memory->destroy(a_st2);
+    memory->destroy(cosphi_st2_ast);
+    memory->destroy(b_st2);
+    memory->destroy(cosphi_st2_c);
+
+  }
+}
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+
+   NOTE: Although this is a pair style interaction, the algorithm below
+   follows the virial incrementation of the bond style. This is because
+   the bond topology is used in the main compute loop.
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::ev_tally_xyz(int i, int j, int nlocal, int newton_bond,
+                    double evdwl,
+                    double fx, double fy, double fz,
+                    double delx, double dely, double delz)
+{
+  double evdwlhalf,v[6];
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) eng_vdwl += evdwl;
+      else {
+        evdwlhalf = 0.5*evdwl;
+        if (i < nlocal) eng_vdwl += evdwlhalf;
+        if (j < nlocal) eng_vdwl += evdwlhalf;
+      }
+    }
+    if (eflag_atom) {
+      evdwlhalf = 0.5*evdwl;
+      if (newton_bond || i < nlocal) eatom[i] += evdwlhalf;
+      if (newton_bond || j < nlocal) eatom[j] += evdwlhalf;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*fx;
+    v[1] = dely*fy;
+    v[2] = delz*fz;
+    v[3] = delx*fy;
+    v[4] = delx*fz;
+    v[5] = dely*fz;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        virial[0] += v[0];
+        virial[1] += v[1];
+        virial[2] += v[2];
+        virial[3] += v[3];
+        virial[4] += v[4];
+        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];
+        }
+        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];
+        }
+      }
+    }
+
+    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];
+      }
+      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];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute function for oxRNA2 pair interactions
+   s=sugar-phosphate backbone site, b=base site, st=stacking site
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::compute(int eflag, int vflag)
+{
+
+  double delf[3],delta[3],deltb[3]; // force, torque increment;
+  double evdwl,fpair,finc,tpair;
+  double delr_ss[3],delr_ss_norm[3],rsq_ss,r_ss,rinv_ss;
+  double delr_st[3],delr_st_norm[3],rsq_st,r_st,rinv_st;
+  double theta5p,t5pdir[3],cost5p;
+  double theta6p,t6pdir[3],cost6p;
+  double theta9,t9dir[3],cost9;
+  double theta10,t10dir[3],cost10;
+  double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3];
+
+  // distances COM-backbone site, COM-3' and COM-5' stacking site
+  double d_cs_x=-0.4, d_cs_z=+0.2;
+  double d_cst_x_3p=+0.4, d_cst_y_3p=+0.1;
+  double d_cst_x_5p=+0.124906078525, d_cst_y_5p=-0.00866274917473;
+
+  // 3' and p5' auxiliary vectors
+  double  d3p_x=-0.462510,d3p_y=-0.528218,d3p_z=+0.712089;
+  double  d5p_x=-0.104402,d5p_y=-0.841783,d5p_z=+0.529624;
+  double aux3p[3], aux5p[3];
+
+  // vectors COM-backbone site, COM-stacking site in lab frame
+  double ra_cs[3],ra_cst[3];
+  double rb_cs[3],rb_cst[3];
+
+  // quaternions and Cartesian unit vectors in lab frame
+  double *qa,ax[3],ay[3],az[3];
+  double *qb,bx[3],by[3],bz[3];
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double **torque = atom->torque;
+  int *type = atom->type;
+
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+
+  AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+
+  int a,b,in,atype,btype;
+
+  double f1,f4t5,f4t6,f4t9,f4t10,f5c1,f5c2;
+  double df1,df4t5,df4t6,df4t9,df4t10,df5c1,df5c2;
+  double tptofp;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  // loop over stacking interaction neighbors using bond topology
+
+  for (in = 0; in < nbondlist; in++) {
+
+    a = bondlist[in][1];
+    b = bondlist[in][0];
+
+    qa=bonus[a].quat;
+    MathExtra::q_to_exyz(qa,ax,ay,az);
+    qb=bonus[b].quat;
+    MathExtra::q_to_exyz(qb,bx,by,bz);
+
+    // vector COM a - 3'-stacking site a
+    ra_cst[0] = d_cst_x_3p*ax[0] + d_cst_y_3p*ay[0];
+    ra_cst[1] = d_cst_x_3p*ax[1] + d_cst_y_3p*ay[1];
+    ra_cst[2] = d_cst_x_3p*ax[2] + d_cst_y_3p*ay[2];
+
+    // vector COM b - 5'-stacking site b
+    rb_cst[0] = d_cst_x_5p*bx[0] + d_cst_y_5p*by[0];
+    rb_cst[1] = d_cst_x_5p*bx[1] + d_cst_y_5p*by[1];
+    rb_cst[2] = d_cst_x_5p*bx[2] + d_cst_y_5p*by[2];
+
+    // vector 5'-stacking site b to 3'-stacking site a
+    delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0];
+    delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1];
+    delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2];
+
+    // test for directionality of vector b to a
+    tptofp = MFOxdna::is_3pto5p(delr_st,bz);
+
+    // if b to a is 5' to 3' we need to swap roles of a and b
+    if (tptofp == -1) {
+
+      std::swap(a,b);
+      std::swap(ax,bx);
+      std::swap(ay,by);
+      std::swap(az,bz);
+
+    }
+
+    // a now in 5' direction, b in 3' direction
+    atype = type[a];
+    btype = type[b];
+
+    // calculate again
+    // vector COM a - 3'-stacking site a
+    ra_cst[0] = d_cst_x_3p*ax[0] + d_cst_y_3p*ay[0];
+    ra_cst[1] = d_cst_x_3p*ax[1] + d_cst_y_3p*ay[1];
+    ra_cst[2] = d_cst_x_3p*ax[2] + d_cst_y_3p*ay[2];
+
+    // vector COM b - 5'-stacking site b
+    rb_cst[0] = d_cst_x_5p*bx[0] + d_cst_y_5p*by[0];
+    rb_cst[1] = d_cst_x_5p*bx[1] + d_cst_y_5p*by[1];
+    rb_cst[2] = d_cst_x_5p*bx[2] + d_cst_y_5p*by[2];
+
+    // vector 5'-stacking site b to 3'-stacking site a
+    delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0];
+    delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1];
+    delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2];
+
+    rsq_st = delr_st[0]*delr_st[0] + delr_st[1]*delr_st[1] + delr_st[2]*delr_st[2];
+    r_st = sqrt(rsq_st);
+    rinv_st = 1.0/r_st;
+
+    delr_st_norm[0] = delr_st[0] * rinv_st;
+    delr_st_norm[1] = delr_st[1] * rinv_st;
+    delr_st_norm[2] = delr_st[2] * rinv_st;
+
+    // vector COM a - backbone site a
+    ra_cs[0] = d_cs_x*ax[0] + d_cs_z*az[0];
+    ra_cs[1] = d_cs_x*ax[1] + d_cs_z*az[1];
+    ra_cs[2] = d_cs_x*ax[2] + d_cs_z*az[2];
+
+    // vector COM b - backbone site b
+    rb_cs[0] = d_cs_x*bx[0] + d_cs_z*bz[0];
+    rb_cs[1] = d_cs_x*bx[1] + d_cs_z*bz[1];
+    rb_cs[2] = d_cs_x*bx[2] + d_cs_z*bz[2];
+
+    // vector backbone site b to a
+    delr_ss[0] = (x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]);
+    delr_ss[1] = (x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]);
+    delr_ss[2] = (x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]);
+
+    rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2];
+    r_ss = sqrt(rsq_ss);
+    rinv_ss = 1.0/r_ss;
+
+    delr_ss_norm[0] = delr_ss[0] * rinv_ss;
+    delr_ss_norm[1] = delr_ss[1] * rinv_ss;
+    delr_ss_norm[2] = delr_ss[2] * rinv_ss;
+
+    f1 = F1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype],
+        cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype],
+        b_st_lo[atype][btype], b_st_hi[atype][btype], shift_st[atype][btype]);
+
+    // early rejection criterium
+    if (f1) {
+
+    // theta5 angle and correction
+    cost5p  = MathExtra::dot3(delr_st_norm,az);
+    if (cost5p >  1.0) cost5p =  1.0;
+    if (cost5p < -1.0) cost5p = -1.0;
+    theta5p = acos(cost5p);
+
+    f4t5 = F4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype],
+        b_st5[atype][btype], dtheta_st5_c[atype][btype]);
+
+    // early rejection criterium
+    if (f4t5) {
+
+    cost6p = MathExtra::dot3(delr_st_norm,bz);
+    if (cost6p >  1.0) cost6p =  1.0;
+    if (cost6p < -1.0) cost6p = -1.0;
+    theta6p = acos(cost6p);
+
+    aux3p[0] = d3p_x * ax[0] + d3p_y * ay[0] + d3p_z * az[0];
+    aux3p[1] = d3p_x * ax[1] + d3p_y * ay[1] + d3p_z * az[1];
+    aux3p[2] = d3p_x * ax[2] + d3p_y * ay[2] + d3p_z * az[2];
+
+    aux5p[0] = d5p_x * bx[0] + d5p_y * by[0] + d5p_z * bz[0];
+    aux5p[1] = d5p_x * bx[1] + d5p_y * by[1] + d5p_z * bz[1];
+    aux5p[2] = d5p_x * bx[2] + d5p_y * by[2] + d5p_z * bz[2];
+
+    cost9 = MathExtra::dot3(delr_ss_norm,aux3p);
+    if (cost9 >  1.0) cost9 =  1.0;
+    if (cost9 < -1.0) cost9 = -1.0;
+    theta9 = acos(cost9);
+
+    cost10 = MathExtra::dot3(delr_ss_norm,aux5p);
+    if (cost10 >  1.0) cost10 =  1.0;
+    if (cost10 < -1.0) cost10 = -1.0;
+    theta10 = acos(cost10);
+
+    cosphi1 = MathExtra::dot3(delr_ss_norm,ay);
+    if (cosphi1 >  1.0) cosphi1 =  1.0;
+    if (cosphi1 < -1.0) cosphi1 = -1.0;
+
+    cosphi2 = MathExtra::dot3(delr_ss_norm,by);
+    if (cosphi2 >  1.0) cosphi2 =  1.0;
+    if (cosphi2 < -1.0) cosphi2 = -1.0;
+
+    f4t6 = F4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype],
+        b_st6[atype][btype], dtheta_st6_c[atype][btype]);
+
+    f4t9 = F4(theta9, a_st9[atype][btype], theta_st9_0[atype][btype], dtheta_st9_ast[atype][btype],
+        b_st9[atype][btype], dtheta_st9_c[atype][btype]);
+
+    f4t10 = F4(theta10, a_st10[atype][btype], theta_st10_0[atype][btype], dtheta_st10_ast[atype][btype],
+        b_st10[atype][btype], dtheta_st10_c[atype][btype]);
+
+    f5c1 = F5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype],
+        cosphi_st1_c[atype][btype]);
+
+    f5c2 = F5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype],
+        cosphi_st2_c[atype][btype]);
+
+
+    evdwl = f1 * f4t5 * f4t6 * f4t9 * f4t10 * f5c1 * f5c2;
+
+    // early rejection criterium
+    if (evdwl) {
+
+    df1 = DF1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype],
+        cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype],
+        b_st_lo[atype][btype], b_st_hi[atype][btype]);
+
+    df4t5 = DF4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype],
+        b_st5[atype][btype], dtheta_st5_c[atype][btype])/sin(theta5p);
+
+    df4t6 = DF4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype],
+        b_st6[atype][btype], dtheta_st6_c[atype][btype])/sin(theta6p);
+
+    df4t9 = DF4(theta9, a_st9[atype][btype], theta_st9_0[atype][btype], dtheta_st9_ast[atype][btype],
+        b_st9[atype][btype], dtheta_st9_c[atype][btype])/sin(theta9);
+
+    df4t10 = DF4(theta10, a_st10[atype][btype], theta_st10_0[atype][btype], dtheta_st10_ast[atype][btype],
+        b_st10[atype][btype], dtheta_st10_c[atype][btype])/sin(theta10);
+
+    df5c1 = DF5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype],
+        cosphi_st1_c[atype][btype]);
+
+    df5c2 = DF5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype],
+        cosphi_st2_c[atype][btype]);
+
+
+    // force, torque and virial contribution for forces between stacking sites
+
+    fpair = 0.0;
+
+    delf[0] = 0.0;
+    delf[1] = 0.0;
+    delf[2] = 0.0;
+
+    delta[0] = 0.0;
+    delta[1] = 0.0;
+    delta[2] = 0.0;
+
+    deltb[0] = 0.0;
+    deltb[1] = 0.0;
+    deltb[2] = 0.0;
+
+    // radial force
+    finc  = -df1 * f4t5 * f4t6 * f4t9 * f4t10 * f5c1 * f5c2;
+    fpair += finc;
+
+    delf[0] += delr_st[0] * finc;
+    delf[1] += delr_st[1] * finc;
+    delf[2] += delr_st[2] * finc;
+
+    // theta5p force
+    if (theta5p) {
+
+      finc   = -f1 * df4t5 * f4t6 * f4t9 * f4t10 * f5c1 * f5c2 * rinv_st;
+      fpair += finc;
+
+      delf[0] += (delr_st_norm[0]*cost5p - az[0]) * finc;
+      delf[1] += (delr_st_norm[1]*cost5p - az[1]) * finc;
+      delf[2] += (delr_st_norm[2]*cost5p - az[2]) * finc;
+
+    }
+
+    // theta6p force
+    if (theta6p) {
+
+      finc   = -f1 * f4t5 * df4t6 * f4t9 * f4t10 * f5c1 * f5c2 * rinv_st;
+      fpair += finc;
+
+      delf[0] += (delr_st_norm[0]*cost6p - bz[0]) * finc;
+      delf[1] += (delr_st_norm[1]*cost6p - bz[1]) * finc;
+      delf[2] += (delr_st_norm[2]*cost6p - bz[2]) * finc;
+
+    }
+
+    // increment forces and torques
+
+    if (newton_bond || a < nlocal) {
+
+      f[a][0] += delf[0];
+      f[a][1] += delf[1];
+      f[a][2] += delf[2];
+
+      MathExtra::cross3(ra_cst,delf,delta);
+
+    }
+    if (newton_bond || b < nlocal) {
+
+      f[b][0] -= delf[0];
+      f[b][1] -= delf[1];
+      f[b][2] -= delf[2];
+
+      MathExtra::cross3(rb_cst,delf,deltb);
+
+    }
+
+    if (newton_bond || a < nlocal) {
+
+      torque[a][0] += delta[0];
+      torque[a][1] += delta[1];
+      torque[a][2] += delta[2];
+
+    }
+    if (newton_bond || b < nlocal) {
+
+      torque[b][0] -= deltb[0];
+      torque[b][1] -= deltb[1];
+      torque[b][2] -= deltb[2];
+
+    }
+
+    // increment energy and virial
+    // NOTE: The virial is calculated on the 'molecular' basis.
+    // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+    if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,evdwl,
+        delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
+
+    // force, torque and virial contribution for forces between backbone sites
+
+    fpair = 0.0;
+
+    delf[0] = 0.0;
+    delf[1] = 0.0;
+    delf[2] = 0.0;
+
+    delta[0] = 0.0;
+    delta[1] = 0.0;
+    delta[2] = 0.0;
+
+    deltb[0] = 0.0;
+    deltb[1] = 0.0;
+    deltb[2] = 0.0;
+
+    // theta9 force
+    if (theta9) {
+
+      finc   = -f1 * f4t5 * f4t6 * df4t9 * f4t10 * f5c1 * f5c2 * rinv_ss;
+      fpair += finc;
+
+      delf[0] += (delr_ss_norm[0]*cost9 - aux3p[0]) * finc;
+      delf[1] += (delr_ss_norm[1]*cost9 - aux3p[1]) * finc;
+      delf[2] += (delr_ss_norm[2]*cost9 - aux3p[2]) * finc;
+
+    }
+
+    // theta10 force
+    if (theta10) {
+
+      finc   = -f1 * f4t5 * f4t6 * f4t9 * df4t10 * f5c1 * f5c2 * rinv_ss;
+      fpair += finc;
+
+      delf[0] += (delr_ss_norm[0]*cost10 - aux5p[0]) * finc;
+      delf[1] += (delr_ss_norm[1]*cost10 - aux5p[1]) * finc;
+      delf[2] += (delr_ss_norm[2]*cost10 - aux5p[2]) * finc;
+
+    }
+
+    // cosphi1 force
+    if (cosphi1) {
+
+      finc   = -f1 * f4t5 * f4t6 * f4t9 * f4t10 * df5c1 * f5c2 * rinv_ss;
+      fpair += finc;
+
+      delf[0] += (delr_ss_norm[0]*cosphi1 - ay[0]) * finc;
+      delf[1] += (delr_ss_norm[1]*cosphi1 - ay[1]) * finc;
+      delf[2] += (delr_ss_norm[2]*cosphi1 - ay[2]) * finc;
+
+    }
+
+    // cosphi2 force
+    if (cosphi2) {
+
+      finc   = -f1 * f4t5 * f4t6 * f4t9 * f4t10 * f5c1 * df5c2 * rinv_ss;
+      fpair += finc;
+
+      delf[0] += (delr_ss_norm[0]*cosphi2 - by[0]) * finc;
+      delf[1] += (delr_ss_norm[1]*cosphi2 - by[1]) * finc;
+      delf[2] += (delr_ss_norm[2]*cosphi2 - by[2]) * finc;
+
+    }
+
+    // increment forces and torques
+
+    if (newton_bond || a < nlocal) {
+
+      f[a][0] += delf[0];
+      f[a][1] += delf[1];
+      f[a][2] += delf[2];
+
+      MathExtra::cross3(ra_cs,delf,delta);
+
+    }
+    if (newton_bond || b < nlocal) {
+
+      f[b][0] -= delf[0];
+      f[b][1] -= delf[1];
+      f[b][2] -= delf[2];
+
+      MathExtra::cross3(rb_cs,delf,deltb);
+
+    }
+
+    if (newton_bond || a < nlocal) {
+
+      torque[a][0] += delta[0];
+      torque[a][1] += delta[1];
+      torque[a][2] += delta[2];
+
+    }
+    if (newton_bond || b < nlocal) {
+
+      torque[b][0] -= deltb[0];
+      torque[b][1] -= deltb[1];
+      torque[b][2] -= deltb[2];
+
+    }
+
+    // increment virial only
+    if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,0.0,
+        delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
+
+    // pure torques not expressible as r x f
+
+    delta[0] = 0.0;
+    delta[1] = 0.0;
+    delta[2] = 0.0;
+    deltb[0] = 0.0;
+    deltb[1] = 0.0;
+    deltb[2] = 0.0;
+
+    // theta5p torque
+    if (theta5p) {
+
+      tpair = -f1 * df4t5 * f4t6 * f4t9 * f4t10 * f5c1 * f5c2;
+      MathExtra::cross3(delr_st_norm,az,t5pdir);
+
+      delta[0] += t5pdir[0] * tpair;
+      delta[1] += t5pdir[1] * tpair;
+      delta[2] += t5pdir[2] * tpair;
+
+    }
+
+    // theta6p torque
+    if (theta6p) {
+
+      tpair = -f1 * f4t5 * df4t6 * f4t9 * f4t10 * f5c1 * f5c2;
+      MathExtra::cross3(delr_st_norm,bz,t6pdir);
+
+      deltb[0] -= t6pdir[0] * tpair;
+      deltb[1] -= t6pdir[1] * tpair;
+      deltb[2] -= t6pdir[2] * tpair;
+
+    }
+
+    // theta9 torque
+    if (theta9) {
+
+      tpair = -f1 * f4t5 * f4t6 * df4t9 * f4t10 * f5c1 * f5c2;
+      MathExtra::cross3(delr_ss_norm,aux3p,t9dir);
+
+      delta[0] += t9dir[0] * tpair;
+      delta[1] += t9dir[1] * tpair;
+      delta[2] += t9dir[2] * tpair;
+
+    }
+
+    // theta10 torque
+    if (theta10) {
+
+      tpair = -f1 * f4t5 * f4t6 * f4t9 * df4t10 * f5c1 * f5c2;
+      MathExtra::cross3(delr_ss_norm,aux5p,t10dir);
+
+      deltb[0] -= t10dir[0] * tpair;
+      deltb[1] -= t10dir[1] * tpair;
+      deltb[2] -= t10dir[2] * tpair;
+
+    }
+
+    // cosphi1 torque
+    if (cosphi1) {
+
+      tpair   = -f1 * f4t5 * f4t6 * f4t9 * f4t10 * df5c1 * f5c2;
+      MathExtra::cross3(delr_ss_norm,ay,cosphi1dir);
+
+      delta[0] += cosphi1dir[0] * tpair;
+      delta[1] += cosphi1dir[1] * tpair;
+      delta[2] += cosphi1dir[2] * tpair;
+
+    }
+
+    // cosphi2 torque
+    if (cosphi2) {
+
+      tpair   = -f1 * f4t5 * f4t6 * f4t9 * f4t10 * f5c1 * df5c2;
+      MathExtra::cross3(delr_ss_norm,by,cosphi2dir);
+
+      deltb[0] -= cosphi2dir[0] * tpair;
+      deltb[1] -= cosphi2dir[1] * tpair;
+      deltb[2] -= cosphi2dir[2] * tpair;
+
+    }
+
+    // increment torques
+    if (newton_bond || a < nlocal) {
+
+      torque[a][0] += delta[0];
+      torque[a][1] += delta[1];
+      torque[a][2] += delta[2];
+
+    }
+    if (newton_bond || b < nlocal) {
+
+      torque[b][0] -= deltb[0];
+      torque[b][1] -= deltb[1];
+      torque[b][2] -= deltb[2];
+
+    }
+
+    }
+    }
+    }
+    // end early rejection criteria
+
+  }
+  // end stacking interaction
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(epsilon_st,n+1,n+1,"pair:epsilon_st");
+  memory->create(a_st,n+1,n+1,"pair:a_st");
+  memory->create(cut_st_0,n+1,n+1,"pair:cut_st_0");
+  memory->create(cut_st_c,n+1,n+1,"pair:cut_st_c");
+  memory->create(cut_st_lo,n+1,n+1,"pair:cut_st_lo");
+  memory->create(cut_st_hi,n+1,n+1,"pair:cut_st_hi");
+  memory->create(cut_st_lc,n+1,n+1,"pair:cut_st_lc");
+  memory->create(cut_st_hc,n+1,n+1,"pair:cut_st_hc");
+  memory->create(b_st_lo,n+1,n+1,"pair:b_st_lo");
+  memory->create(b_st_hi,n+1,n+1,"pair:b_st_hi");
+  memory->create(shift_st,n+1,n+1,"pair:shift_st");
+  memory->create(cutsq_st_hc,n+1,n+1,"pair:cutsq_st_hc");
+
+  memory->create(a_st5,n+1,n+1,"pair:a_st5");
+  memory->create(theta_st5_0,n+1,n+1,"pair:theta_st5_0");
+  memory->create(dtheta_st5_ast,n+1,n+1,"pair:dtheta_st5_ast");
+  memory->create(b_st5,n+1,n+1,"pair:b_st5");
+  memory->create(dtheta_st5_c,n+1,n+1,"pair:dtheta_st5_c");
+
+  memory->create(a_st6,n+1,n+1,"pair:a_st6");
+  memory->create(theta_st6_0,n+1,n+1,"pair:theta_st6_0");
+  memory->create(dtheta_st6_ast,n+1,n+1,"pair:dtheta_st6_ast");
+  memory->create(b_st6,n+1,n+1,"pair:b_st6");
+  memory->create(dtheta_st6_c,n+1,n+1,"pair:dtheta_st6_c");
+
+  memory->create(a_st9,n+1,n+1,"pair:a_st9");
+  memory->create(theta_st9_0,n+1,n+1,"pair:theta_st9_0");
+  memory->create(dtheta_st9_ast,n+1,n+1,"pair:dtheta_st9_ast");
+  memory->create(b_st9,n+1,n+1,"pair:b_st9");
+  memory->create(dtheta_st9_c,n+1,n+1,"pair:dtheta_st9_c");
+
+  memory->create(a_st10,n+1,n+1,"pair:a_st10");
+  memory->create(theta_st10_0,n+1,n+1,"pair:theta_st10_0");
+  memory->create(dtheta_st10_ast,n+1,n+1,"pair:dtheta_st10_ast");
+  memory->create(b_st10,n+1,n+1,"pair:b_st10");
+  memory->create(dtheta_st10_c,n+1,n+1,"pair:dtheta_st10_c");
+
+  memory->create(a_st1,n+1,n+1,"pair:a_st1");
+  memory->create(cosphi_st1_ast,n+1,n+1,"pair:cosphi_st1_ast");
+  memory->create(b_st1,n+1,n+1,"pair:b_st1");
+  memory->create(cosphi_st1_c,n+1,n+1,"pair:cosphi_st1_c");
+  memory->create(a_st2,n+1,n+1,"pair:a_st2");
+  memory->create(cosphi_st2_ast,n+1,n+1,"pair:cosphi_st2_ast");
+  memory->create(b_st2,n+1,n+1,"pair:b_st2");
+  memory->create(cosphi_st2_c,n+1,n+1,"pair:cosphi_st2_c");
+
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::settings(int narg, char **/*arg*/)
+{
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+   return temperature dependent oxRNA stacking strength
+------------------------------------------------------------------------- */
+
+double PairOxrna2Stk::stacking_strength(double xi_st, double kappa_st, double T)
+{
+  double eps;
+
+  eps = xi_st + kappa_st * T;
+
+  return eps;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::coeff(int narg, char **arg)
+{
+  int count;
+
+  if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  // stacking interaction
+  count = 0;
+
+  double T, epsilon_st_one, xi_st_one, kappa_st_one, a_st_one, b_st_lo_one, b_st_hi_one;
+  double cut_st_0_one, cut_st_c_one, cut_st_lo_one, cut_st_hi_one;
+  double cut_st_lc_one, cut_st_hc_one, tmp, shift_st_one;
+
+  double a_st5_one, theta_st5_0_one, dtheta_st5_ast_one;
+  double b_st5_one, dtheta_st5_c_one;
+
+  double a_st6_one, theta_st6_0_one, dtheta_st6_ast_one;
+  double b_st6_one, dtheta_st6_c_one;
+
+  double a_st9_one, theta_st9_0_one, dtheta_st9_ast_one;
+  double b_st9_one, dtheta_st9_c_one;
+
+  double a_st10_one, theta_st10_0_one, dtheta_st10_ast_one;
+  double b_st10_one, dtheta_st10_c_one;
+
+  double a_st1_one, cosphi_st1_ast_one, b_st1_one, cosphi_st1_c_one;
+  double a_st2_one, cosphi_st2_ast_one, b_st2_one, cosphi_st2_c_one;
+
+  if (strcmp(arg[2], "seqav") != 0 && strcmp(arg[2], "seqdep") != 0) {
+    error->all(FLERR,"Incorrect setting, select seqav or seqdep in oxrna2/stk");
+  }
+  if (strcmp(arg[2],"seqav")  == 0) seqdepflag = 0;
+  if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1;
+
+  T = force->numeric(FLERR,arg[3]);
+  xi_st_one = force->numeric(FLERR,arg[4]);
+  kappa_st_one = force->numeric(FLERR,arg[5]);
+  epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T);
+
+  a_st_one = force->numeric(FLERR,arg[6]);
+  cut_st_0_one = force->numeric(FLERR,arg[7]);
+  cut_st_c_one = force->numeric(FLERR,arg[8]);
+  cut_st_lo_one = force->numeric(FLERR,arg[9]);
+  cut_st_hi_one = force->numeric(FLERR,arg[10]);
+
+  a_st5_one = force->numeric(FLERR,arg[11]);
+  theta_st5_0_one = force->numeric(FLERR,arg[12]);
+  dtheta_st5_ast_one = force->numeric(FLERR,arg[13]);
+  a_st6_one = force->numeric(FLERR,arg[14]);
+  theta_st6_0_one = force->numeric(FLERR,arg[15]);
+  dtheta_st6_ast_one = force->numeric(FLERR,arg[16]);
+
+  a_st9_one = force->numeric(FLERR,arg[17]);
+  theta_st9_0_one = force->numeric(FLERR,arg[18]);
+  dtheta_st9_ast_one = force->numeric(FLERR,arg[19]);
+  a_st10_one = force->numeric(FLERR,arg[20]);
+  theta_st10_0_one = force->numeric(FLERR,arg[21]);
+  dtheta_st10_ast_one = force->numeric(FLERR,arg[22]);
+
+  a_st1_one = force->numeric(FLERR,arg[23]);
+  cosphi_st1_ast_one = force->numeric(FLERR,arg[24]);
+  a_st2_one = force->numeric(FLERR,arg[25]);
+  cosphi_st2_ast_one = force->numeric(FLERR,arg[26]);
+
+  b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
+        2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
+        (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))*
+        (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/
+        (4*((1-exp(-a_st_one*(cut_st_lo_one -cut_st_0_one)))*
+        (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))-
+        (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))*
+        (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one)))));
+
+  cut_st_lc_one = cut_st_lo_one - a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))*
+        (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/b_st_lo_one;
+
+  b_st_hi_one = 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))*
+        2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))*
+        (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))*
+        (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/
+        (4*((1-exp(-a_st_one*(cut_st_hi_one -cut_st_0_one)))*
+        (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))-
+        (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))*
+        (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one)))));
+
+  cut_st_hc_one = cut_st_hi_one - a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))*
+        (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/b_st_hi_one;
+
+  tmp = 1 - exp(-(cut_st_c_one-cut_st_0_one) * a_st_one);
+  shift_st_one = epsilon_st_one * tmp * tmp;
+
+  b_st5_one = a_st5_one*a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one/(1-a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one);
+  dtheta_st5_c_one = 1/(a_st5_one*dtheta_st5_ast_one);
+
+  b_st6_one = a_st6_one*a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one/(1-a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one);
+  dtheta_st6_c_one = 1/(a_st6_one*dtheta_st6_ast_one);
+
+  b_st9_one = a_st9_one*a_st9_one*dtheta_st9_ast_one*dtheta_st9_ast_one/(1-a_st9_one*dtheta_st9_ast_one*dtheta_st9_ast_one);
+  dtheta_st9_c_one = 1/(a_st9_one*dtheta_st9_ast_one);
+
+  b_st10_one = a_st10_one*a_st10_one*dtheta_st10_ast_one*dtheta_st10_ast_one/(1-a_st10_one*dtheta_st10_ast_one*dtheta_st10_ast_one);
+  dtheta_st10_c_one = 1/(a_st10_one*dtheta_st10_ast_one);
+
+  b_st1_one = a_st1_one*a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one/(1-a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one);
+  cosphi_st1_c_one=1/(a_st1_one*cosphi_st1_ast_one);
+
+  b_st2_one = a_st2_one*a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one/(1-a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one);
+  cosphi_st2_c_one=1/(a_st2_one*cosphi_st2_ast_one);
+
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+
+      epsilon_st[i][j] = epsilon_st_one;
+      if (seqdepflag) epsilon_st[i][j] *= eta_st[i-1][j-1];
+      a_st[i][j] = a_st_one;
+      cut_st_0[i][j] = cut_st_0_one;
+      cut_st_c[i][j] = cut_st_c_one;
+      cut_st_lo[i][j] = cut_st_lo_one;
+      cut_st_hi[i][j] = cut_st_hi_one;
+      cut_st_lc[i][j] = cut_st_lc_one;
+      cut_st_hc[i][j] = cut_st_hc_one;
+      b_st_lo[i][j] = b_st_lo_one;
+      b_st_hi[i][j] = b_st_hi_one;
+      shift_st[i][j] = shift_st_one;
+      if (seqdepflag) shift_st[i][j] *= eta_st[i-1][j-1];
+
+      a_st5[i][j] = a_st5_one;
+      theta_st5_0[i][j] = theta_st5_0_one;
+      dtheta_st5_ast[i][j] = dtheta_st5_ast_one;
+      b_st5[i][j] = b_st5_one;
+      dtheta_st5_c[i][j] = dtheta_st5_c_one;
+
+      a_st6[i][j] = a_st6_one;
+      theta_st6_0[i][j] = theta_st6_0_one;
+      dtheta_st6_ast[i][j] = dtheta_st6_ast_one;
+      b_st6[i][j] = b_st6_one;
+      dtheta_st6_c[i][j] = dtheta_st6_c_one;
+
+      a_st9[i][j] = a_st9_one;
+      theta_st9_0[i][j] = theta_st9_0_one;
+      dtheta_st9_ast[i][j] = dtheta_st9_ast_one;
+      b_st9[i][j] = b_st9_one;
+      dtheta_st9_c[i][j] = dtheta_st9_c_one;
+
+      a_st10[i][j] = a_st10_one;
+      theta_st10_0[i][j] = theta_st10_0_one;
+      dtheta_st10_ast[i][j] = dtheta_st10_ast_one;
+      b_st10[i][j] = b_st10_one;
+      dtheta_st10_c[i][j] = dtheta_st10_c_one;
+
+      a_st1[i][j] = a_st1_one;
+      cosphi_st1_ast[i][j] = cosphi_st1_ast_one;
+      b_st1[i][j] = b_st1_one;
+      cosphi_st1_c[i][j] = cosphi_st1_c_one;
+
+      a_st2[i][j] = a_st2_one;
+      cosphi_st2_ast[i][j] = cosphi_st2_ast_one;
+      b_st2[i][j] = b_st2_one;
+      cosphi_st2_c[i][j] = cosphi_st2_c_one;
+
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk");
+
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use regular
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  if (id  > 0) error->all(FLERR,"Respa not supported");
+
+}
+
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairOxrna2Stk::init_one(int i, int j)
+{
+
+  if (setflag[i][j] == 0) {
+    error->all(FLERR,"Coefficient mixing not defined in oxRNA");
+  }
+  if (offset_flag) {
+    error->all(FLERR,"Offset not supported in oxRNA");
+  }
+
+  if (seqdepflag) {
+    epsilon_st[j][i] = epsilon_st[i][j]  / eta_st[i-1][j-1] * eta_st[j-1][i-1];
+  }
+  else {
+    epsilon_st[j][i] = epsilon_st[i][j];
+  }
+  a_st[j][i] = a_st[i][j];
+  b_st_lo[j][i] = b_st_lo[i][j];
+  b_st_hi[j][i] = b_st_hi[i][j];
+  cut_st_0[j][i] = cut_st_0[i][j];
+  cut_st_c[j][i] = cut_st_c[i][j];
+  cut_st_lo[j][i] = cut_st_lo[i][j];
+  cut_st_hi[j][i] = cut_st_hi[i][j];
+  cut_st_lc[j][i] = cut_st_lc[i][j];
+  cut_st_hc[j][i] = cut_st_hc[i][j];
+  if (seqdepflag) {
+    shift_st[j][i] = shift_st[i][j] / eta_st[i-1][j-1] * eta_st[j-1][i-1];
+  }
+  else {
+    shift_st[j][i] = shift_st[i][j];
+  }
+
+  a_st5[j][i] = a_st5[i][j];
+  theta_st5_0[j][i] = theta_st5_0[i][j];
+  dtheta_st5_ast[j][i] = dtheta_st5_ast[i][j];
+  b_st5[j][i] = b_st5[i][j];
+  dtheta_st5_c[j][i] = dtheta_st5_c[i][j];
+
+  a_st6[j][i] = a_st6[i][j];
+  theta_st6_0[j][i] = theta_st6_0[i][j];
+  dtheta_st6_ast[j][i] = dtheta_st6_ast[i][j];
+  b_st6[j][i] = b_st6[i][j];
+  dtheta_st6_c[j][i] = dtheta_st6_c[i][j];
+
+  a_st9[j][i] = a_st9[i][j];
+  theta_st9_0[j][i] = theta_st9_0[i][j];
+  dtheta_st9_ast[j][i] = dtheta_st9_ast[i][j];
+  b_st9[j][i] = b_st9[i][j];
+  dtheta_st9_c[j][i] = dtheta_st9_c[i][j];
+
+  a_st10[j][i] = a_st10[i][j];
+  theta_st10_0[j][i] = theta_st10_0[i][j];
+  dtheta_st10_ast[j][i] = dtheta_st10_ast[i][j];
+  b_st10[j][i] = b_st10[i][j];
+  dtheta_st10_c[j][i] = dtheta_st10_c[i][j];
+
+  a_st1[j][i] = a_st1[i][j];
+  cosphi_st1_ast[j][i] = cosphi_st1_ast[i][j];
+  b_st1[j][i] = b_st1[i][j];
+  cosphi_st1_c[j][i] = cosphi_st1_c[i][j];
+
+  a_st2[j][i] = a_st2[i][j];
+  cosphi_st2_ast[j][i] = cosphi_st2_ast[i][j];
+  b_st2[j][i] = b_st2[i][j];
+  cosphi_st2_c[j][i] = cosphi_st2_c[i][j];
+
+  cutsq_st_hc[i][j] = cut_st_hc[i][j]*cut_st_hc[i][j];
+  cutsq_st_hc[j][i] = cutsq_st_hc[i][j];
+
+  // set the master list distance cutoff
+  return cut_st_hc[i][j];
+
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+
+        fwrite(&epsilon_st[i][j],sizeof(double),1,fp);
+        fwrite(&a_st[i][j],sizeof(double),1,fp);
+        fwrite(&cut_st_0[i][j],sizeof(double),1,fp);
+        fwrite(&cut_st_c[i][j],sizeof(double),1,fp);
+        fwrite(&cut_st_lo[i][j],sizeof(double),1,fp);
+        fwrite(&cut_st_hi[i][j],sizeof(double),1,fp);
+        fwrite(&cut_st_lc[i][j],sizeof(double),1,fp);
+        fwrite(&cut_st_hc[i][j],sizeof(double),1,fp);
+        fwrite(&b_st_lo[i][j],sizeof(double),1,fp);
+        fwrite(&b_st_hi[i][j],sizeof(double),1,fp);
+        fwrite(&shift_st[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_st5[i][j],sizeof(double),1,fp);
+        fwrite(&theta_st5_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_st5_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_st5[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_st5_c[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_st6[i][j],sizeof(double),1,fp);
+        fwrite(&theta_st6_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_st6_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_st6[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_st6_c[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_st9[i][j],sizeof(double),1,fp);
+        fwrite(&theta_st9_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_st9_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_st9[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_st9_c[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_st10[i][j],sizeof(double),1,fp);
+        fwrite(&theta_st10_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_st10_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_st10[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_st10_c[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_st1[i][j],sizeof(double),1,fp);
+        fwrite(&cosphi_st1_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_st1[i][j],sizeof(double),1,fp);
+        fwrite(&cosphi_st1_c[i][j],sizeof(double),1,fp);
+        fwrite(&a_st2[i][j],sizeof(double),1,fp);
+        fwrite(&cosphi_st2_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_st2[i][j],sizeof(double),1,fp);
+        fwrite(&cosphi_st2_c[i][j],sizeof(double),1,fp);
+
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+
+          utils::sfread(FLERR,&epsilon_st[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&a_st[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_st_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_st_c[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_st_lo[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_st_hi[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_st_lc[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_st_hc[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_st_lo[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_st_hi[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&shift_st[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_st5[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_st5_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_st5_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_st5[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_st5_c[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_st6[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_st6_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_st6_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_st6[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_st6_c[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_st9[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_st9_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_st9_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_st9[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_st9_c[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_st10[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_st10_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_st10_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_st10[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_st10_c[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_st1[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cosphi_st1_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_st1[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cosphi_st1_c[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&a_st2[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cosphi_st2_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_st2[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cosphi_st2_c[i][j],sizeof(double),1,fp,NULL,error);
+
+        }
+
+        MPI_Bcast(&epsilon_st[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&a_st[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_st_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_st_c[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_st_lo[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_st_hi[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_st_lc[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_st_hc[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_st_lo[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_st_hi[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&shift_st[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_st5[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_st5_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_st5_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_st5[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_st5_c[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_st6[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_st6_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_st6_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_st6[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_st6_c[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_st9[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_st9_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_st9_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_st9[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_st9_c[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_st10[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_st10_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_st10_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_st10[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_st10_c[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_st1[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cosphi_st1_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_st1[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cosphi_st1_c[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&a_st2[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cosphi_st2_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_st2[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cosphi_st2_c[i][j],1,MPI_DOUBLE,0,world);
+
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::write_restart_settings(FILE *fp)
+{
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error);
+    utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
+    utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error);
+  }
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d\
+         %g %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g\
+         %g %g %g %g\
+         \n",i,
+        epsilon_st[i][i],a_st[i][i],cut_st_0[i][i],cut_st_c[i][i],cut_st_lo[i][i],cut_st_hi[i][i],
+        cut_st_lc[i][i],cut_st_hc[i][i],b_st_lo[i][i],b_st_hi[i][i],shift_st[i][i],
+        a_st5[i][i],theta_st5_0[i][i],dtheta_st5_ast[i][i],b_st5[i][i],dtheta_st5_c[i][i],
+        a_st6[i][i],theta_st6_0[i][i],dtheta_st6_ast[i][i],b_st6[i][i],dtheta_st6_c[i][i],
+        a_st9[i][i],theta_st9_0[i][i],dtheta_st9_ast[i][i],b_st9[i][i],dtheta_st9_c[i][i],
+        a_st10[i][i],theta_st10_0[i][i],dtheta_st10_ast[i][i],b_st10[i][i],dtheta_st10_c[i][i],
+        a_st1[i][i],cosphi_st1_ast[i][i],b_st1[i][i], cosphi_st1_c[i][i],
+        a_st2[i][i],cosphi_st2_ast[i][i],b_st2[i][i], cosphi_st2_c[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairOxrna2Stk::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d\
+         %g %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g\
+         %g %g %g %g\
+         \n",i,j,
+        epsilon_st[i][j],a_st[i][j],cut_st_0[i][j],cut_st_c[i][j],cut_st_lo[i][j],cut_st_hi[i][j],
+        cut_st_lc[i][j],cut_st_hc[i][j],b_st_lo[i][j],b_st_hi[i][j],shift_st[i][j],
+        a_st5[i][j],theta_st5_0[i][j],dtheta_st5_ast[i][j],b_st5[i][j],dtheta_st5_c[i][j],
+        a_st6[i][j],theta_st6_0[i][j],dtheta_st6_ast[i][j],b_st6[i][j],dtheta_st6_c[i][j],
+        a_st9[i][j],theta_st9_0[i][j],dtheta_st9_ast[i][j],b_st9[i][j],dtheta_st9_c[i][j],
+        a_st10[i][j],theta_st10_0[i][j],dtheta_st10_ast[i][j],b_st10[i][j],dtheta_st10_c[i][j],
+        a_st1[i][j],cosphi_st1_ast[i][j],b_st1[i][j],cosphi_st1_c[i][j],
+        a_st2[i][j],cosphi_st2_ast[i][j],b_st2[i][j],cosphi_st2_c[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairOxrna2Stk::extract(const char *str, int &dim)
+{
+  dim = 2;
+
+  if (strcmp(str,"epsilon_st") == 0) return (void *) epsilon_st;
+  if (strcmp(str,"a_st") == 0) return (void *) a_st;
+  if (strcmp(str,"cut_st_0") == 0) return (void *) cut_st_0;
+  if (strcmp(str,"cut_st_c") == 0) return (void *) cut_st_c;
+  if (strcmp(str,"cut_st_lo") == 0) return (void *) cut_st_lo;
+  if (strcmp(str,"cut_st_hi") == 0) return (void *) cut_st_hi;
+  if (strcmp(str,"cut_st_lc") == 0) return (void *) cut_st_lc;
+  if (strcmp(str,"cut_st_hc") == 0) return (void *) cut_st_hc;
+  if (strcmp(str,"b_st_lo") == 0) return (void *) b_st_lo;
+  if (strcmp(str,"b_st_hi") == 0) return (void *) b_st_hi;
+  if (strcmp(str,"shift_st") == 0) return (void *) shift_st;
+
+  if (strcmp(str,"a_st5") == 0) return (void *) a_st5;
+  if (strcmp(str,"theta_st5_0") == 0) return (void *) theta_st5_0;
+  if (strcmp(str,"dtheta_st5_ast") == 0) return (void *) dtheta_st5_ast;
+  if (strcmp(str,"b_st5") == 0) return (void *) b_st5;
+  if (strcmp(str,"dtheta_st5_c") == 0) return (void *) dtheta_st5_c;
+
+  if (strcmp(str,"a_st6") == 0) return (void *) a_st6;
+  if (strcmp(str,"theta_st6_0") == 0) return (void *) theta_st6_0;
+  if (strcmp(str,"dtheta_st6_ast") == 0) return (void *) dtheta_st6_ast;
+  if (strcmp(str,"b_st6") == 0) return (void *) b_st6;
+  if (strcmp(str,"dtheta_st6_c") == 0) return (void *) dtheta_st6_c;
+
+  if (strcmp(str,"a_st9") == 0) return (void *) a_st9;
+  if (strcmp(str,"theta_st9_0") == 0) return (void *) theta_st9_0;
+  if (strcmp(str,"dtheta_st9_ast") == 0) return (void *) dtheta_st9_ast;
+  if (strcmp(str,"b_st9") == 0) return (void *) b_st9;
+  if (strcmp(str,"dtheta_st9_c") == 0) return (void *) dtheta_st9_c;
+
+  if (strcmp(str,"a_st10") == 0) return (void *) a_st10;
+  if (strcmp(str,"theta_st10_0") == 0) return (void *) theta_st10_0;
+  if (strcmp(str,"dtheta_st10_ast") == 0) return (void *) dtheta_st10_ast;
+  if (strcmp(str,"b_st10") == 0) return (void *) b_st10;
+  if (strcmp(str,"dtheta_st10_c") == 0) return (void *) dtheta_st10_c;
+
+  if (strcmp(str,"a_st1") == 0) return (void *) a_st1;
+  if (strcmp(str,"cosphi_st1_ast") == 0) return (void *) cosphi_st1_ast;
+  if (strcmp(str,"b_st1") == 0) return (void *) b_st1;
+  if (strcmp(str,"cosphi_st1_c") == 0) return (void *) cosphi_st1_c;
+
+  if (strcmp(str,"a_st2") == 0) return (void *) a_st2;
+  if (strcmp(str,"cosphi_st2_ast") == 0) return (void *) cosphi_st2_ast;
+  if (strcmp(str,"b_st2") == 0) return (void *) b_st2;
+  if (strcmp(str,"cosphi_st2_c") == 0) return (void *) cosphi_st2_c;
+
+  return NULL;
+}
diff --git a/src/USER-CGDNA/pair_oxrna2_stk.h b/src/USER-CGDNA/pair_oxrna2_stk.h
new file mode 100644
index 0000000000..519f7c0707
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_stk.h
@@ -0,0 +1,86 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxrna2/stk,PairOxrna2Stk)
+
+#else
+
+#ifndef LMP_PAIR_OXRNA2_STK_H
+#define LMP_PAIR_OXRNA2_STK_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairOxrna2Stk : public Pair {
+ public:
+  PairOxrna2Stk(class LAMMPS *);
+  virtual ~PairOxrna2Stk();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_list(int, class NeighList *);
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  void *extract(const char *, int &);
+
+ protected:
+  // stacking interaction
+  double eta_st[4][4];
+  double stacking_strength(double, double, double);
+  double **epsilon_st, **a_st, **cut_st_0, **cut_st_c;
+  double **cut_st_lo, **cut_st_hi;
+  double **cut_st_lc, **cut_st_hc, **b_st_lo, **b_st_hi, **shift_st;
+  double **cutsq_st_hc;
+  double **a_st5, **theta_st5_0, **dtheta_st5_ast;
+  double **b_st5, **dtheta_st5_c;
+  double **a_st6, **theta_st6_0, **dtheta_st6_ast;
+  double **b_st6, **dtheta_st6_c;
+  double **a_st9, **theta_st9_0, **dtheta_st9_ast;
+  double **b_st9, **dtheta_st9_c;
+  double **a_st10, **theta_st10_0, **dtheta_st10_ast;
+  double **b_st10, **dtheta_st10_c;
+  double **a_st1, **cosphi_st1_ast, **b_st1, **cosphi_st1_c;
+  double **a_st2, **cosphi_st2_ast, **b_st2, **cosphi_st2_c;
+
+  int seqdepflag;
+
+  virtual void allocate();
+  void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.cpp b/src/USER-CGDNA/pair_oxrna2_xstk.cpp
new file mode 100644
index 0000000000..f5207c53e7
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_xstk.cpp
@@ -0,0 +1,1079 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, 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.
+------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
+------------------------------------------------------------------------- */
+
+#include "pair_oxrna2_xstk.h"
+#include <mpi.h>
+#include <cmath>
+#include <cstring>
+#include "mf_oxdna.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+#include "utils.h"
+#include "atom_vec_ellipsoid.h"
+#include "math_extra.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MFOxdna;
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Xstk::PairOxrna2Xstk(LAMMPS *lmp) : Pair(lmp)
+{
+  single_enable = 0;
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairOxrna2Xstk::~PairOxrna2Xstk()
+{
+  if (allocated) {
+
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(k_xst);
+    memory->destroy(cut_xst_0);
+    memory->destroy(cut_xst_c);
+    memory->destroy(cut_xst_lo);
+    memory->destroy(cut_xst_hi);
+    memory->destroy(cut_xst_lc);
+    memory->destroy(cut_xst_hc);
+    memory->destroy(cutsq_xst_hc);
+    memory->destroy(b_xst_lo);
+    memory->destroy(b_xst_hi);
+
+    memory->destroy(a_xst1);
+    memory->destroy(theta_xst1_0);
+    memory->destroy(dtheta_xst1_ast);
+    memory->destroy(b_xst1);
+    memory->destroy(dtheta_xst1_c);
+
+    memory->destroy(a_xst2);
+    memory->destroy(theta_xst2_0);
+    memory->destroy(dtheta_xst2_ast);
+    memory->destroy(b_xst2);
+    memory->destroy(dtheta_xst2_c);
+
+    memory->destroy(a_xst3);
+    memory->destroy(theta_xst3_0);
+    memory->destroy(dtheta_xst3_ast);
+    memory->destroy(b_xst3);
+    memory->destroy(dtheta_xst3_c);
+
+    memory->destroy(a_xst7);
+    memory->destroy(theta_xst7_0);
+    memory->destroy(dtheta_xst7_ast);
+    memory->destroy(b_xst7);
+    memory->destroy(dtheta_xst7_c);
+
+    memory->destroy(a_xst8);
+    memory->destroy(theta_xst8_0);
+    memory->destroy(dtheta_xst8_ast);
+    memory->destroy(b_xst8);
+    memory->destroy(dtheta_xst8_c);
+
+  }
+}
+
+/* ----------------------------------------------------------------------
+   compute function for oxDNA pair interactions
+   hb=hydrogen bonding site
+
+   NOTE: The cross-stacking interaction takes place between hb sites
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::compute(int eflag, int vflag)
+{
+
+  double delf[3],delta[3],deltb[3]; // force, torque increment;
+  double evdwl,fpair,finc,tpair,factor_lj;
+  double delr_hb[3],delr_hb_norm[3],rsq_hb,r_hb,rinv_hb;
+  double theta1,t1dir[3],cost1;
+  double theta2,t2dir[3],cost2;
+  double theta3,t3dir[3],cost3;
+  double theta4,theta4p,t4dir[3],cost4;
+  double theta7,theta7p,t7dir[3],cost7;
+  double theta8,theta8p,t8dir[3],cost8;
+
+  // distance COM-h-bonding site
+  double d_chb=+0.4;
+  // vectors COM-h-bonding site in lab frame
+  double ra_chb[3],rb_chb[3];
+
+  // quaternions and Cartesian unit vectors in lab frame
+  double *qa,ax[3],ay[3],az[3];
+  double *qb,bx[3],by[3],bz[3];
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double **torque = atom->torque;
+  int *type = atom->type;
+
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+  int *alist,*blist,*numneigh,**firstneigh;
+  double *special_lj = force->special_lj;
+
+  AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+
+  int a,b,ia,ib,anum,bnum,atype,btype;
+
+  double f2,f4t1,f4t2,f4t3,f4t7,f4t8;
+  double df2,df4t1,df4t2,df4t3,df4t7,df4t8,rsint;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  anum = list->inum;
+  alist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over pair interaction neighbors of my atoms
+
+  for (ia = 0; ia < anum; ia++) {
+
+    a = alist[ia];
+    atype = type[a];
+
+    qa=bonus[a].quat;
+    MathExtra::q_to_exyz(qa,ax,ay,az);
+
+    ra_chb[0] = d_chb*ax[0];
+    ra_chb[1] = d_chb*ax[1];
+    ra_chb[2] = d_chb*ax[2];
+
+    blist = firstneigh[a];
+    bnum = numneigh[a];
+
+    for (ib = 0; ib < bnum; ib++) {
+
+      b = blist[ib];
+      factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbors
+      b &= NEIGHMASK;
+
+      btype = type[b];
+
+      qb=bonus[b].quat;
+      MathExtra::q_to_exyz(qb,bx,by,bz);
+
+      rb_chb[0] = d_chb*bx[0];
+      rb_chb[1] = d_chb*bx[1];
+      rb_chb[2] = d_chb*bx[2];
+
+      // vector h-bonding site b to a
+      delr_hb[0] = x[a][0] + ra_chb[0] - x[b][0] - rb_chb[0];
+      delr_hb[1] = x[a][1] + ra_chb[1] - x[b][1] - rb_chb[1];
+      delr_hb[2] = x[a][2] + ra_chb[2] - x[b][2] - rb_chb[2];
+
+      rsq_hb = delr_hb[0]*delr_hb[0] + delr_hb[1]*delr_hb[1] + delr_hb[2]*delr_hb[2];
+      r_hb = sqrt(rsq_hb);
+      rinv_hb = 1.0/r_hb;
+
+      delr_hb_norm[0] = delr_hb[0] * rinv_hb;
+      delr_hb_norm[1] = delr_hb[1] * rinv_hb;
+      delr_hb_norm[2] = delr_hb[2] * rinv_hb;
+
+      f2 = F2(r_hb, k_xst[atype][btype], cut_xst_0[atype][btype],
+           cut_xst_lc[atype][btype], cut_xst_hc[atype][btype], cut_xst_lo[atype][btype], cut_xst_hi[atype][btype],
+           b_xst_lo[atype][btype], b_xst_hi[atype][btype], cut_xst_c[atype][btype]);
+
+      // early rejection criterium
+      if (f2) {
+
+      cost1 = -1.0*MathExtra::dot3(ax,bx);
+      if (cost1 >  1.0) cost1 =  1.0;
+      if (cost1 < -1.0) cost1 = -1.0;
+      theta1 = acos(cost1);
+
+      f4t1 = F4(theta1, a_xst1[atype][btype], theta_xst1_0[atype][btype], dtheta_xst1_ast[atype][btype],
+             b_xst1[atype][btype], dtheta_xst1_c[atype][btype]);
+
+      // early rejection criterium
+      if (f4t1) {
+
+      cost2 = -1.0*MathExtra::dot3(ax,delr_hb_norm);
+      if (cost2 >  1.0) cost2 =  1.0;
+      if (cost2 < -1.0) cost2 = -1.0;
+      theta2 = acos(cost2);
+
+      f4t2 = F4(theta2, a_xst2[atype][btype], theta_xst2_0[atype][btype], dtheta_xst2_ast[atype][btype],
+             b_xst2[atype][btype], dtheta_xst2_c[atype][btype]);
+
+      // early rejection criterium
+      if (f4t2) {
+
+      cost3 = MathExtra::dot3(bx,delr_hb_norm);
+      if (cost3 >  1.0) cost3 =  1.0;
+      if (cost3 < -1.0) cost3 = -1.0;
+      theta3 = acos(cost3);
+
+      f4t3 = F4(theta3, a_xst3[atype][btype], theta_xst3_0[atype][btype], dtheta_xst3_ast[atype][btype],
+             b_xst3[atype][btype], dtheta_xst3_c[atype][btype]);
+
+      // early rejection criterium
+      if (f4t3) {
+
+      cost7 = -1.0*MathExtra::dot3(az,delr_hb_norm);
+      if (cost7 >  1.0) cost7 =  1.0;
+      if (cost7 < -1.0) cost7 = -1.0;
+      theta7 = acos(cost7);
+      theta7p = MY_PI - theta7;
+
+      f4t7 = F4(theta7, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype],
+             b_xst7[atype][btype], dtheta_xst7_c[atype][btype]) +
+             F4(theta7p, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype],
+             b_xst7[atype][btype], dtheta_xst7_c[atype][btype]);
+
+      // early rejection criterium
+      if (f4t7) {
+
+      cost8 = MathExtra::dot3(bz,delr_hb_norm);
+      if (cost8 >  1.0) cost8 =  1.0;
+      if (cost8 < -1.0) cost8 = -1.0;
+      theta8 = acos(cost8);
+      theta8p = MY_PI -theta8;
+
+      f4t8 = F4(theta8, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype],
+             b_xst8[atype][btype], dtheta_xst8_c[atype][btype]) +
+             F4(theta8p, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype],
+             b_xst8[atype][btype], dtheta_xst8_c[atype][btype]);
+
+
+      evdwl = f2 * f4t1 * f4t2 * f4t3 * f4t7 * f4t8 * factor_lj;
+
+
+      // early rejection criterium
+      if (evdwl) {
+
+      df2 = DF2(r_hb, k_xst[atype][btype], cut_xst_0[atype][btype],
+            cut_xst_lc[atype][btype], cut_xst_hc[atype][btype], cut_xst_lo[atype][btype], cut_xst_hi[atype][btype],
+            b_xst_lo[atype][btype], b_xst_hi[atype][btype]);
+
+      df4t1 = DF4(theta1, a_xst1[atype][btype], theta_xst1_0[atype][btype], dtheta_xst1_ast[atype][btype],
+              b_xst1[atype][btype], dtheta_xst1_c[atype][btype])/sin(theta1);
+
+      df4t2 = DF4(theta2, a_xst2[atype][btype], theta_xst2_0[atype][btype], dtheta_xst2_ast[atype][btype],
+              b_xst2[atype][btype], dtheta_xst2_c[atype][btype])/sin(theta2);
+
+      df4t3 = DF4(theta3, a_xst3[atype][btype], theta_xst3_0[atype][btype], dtheta_xst3_ast[atype][btype],
+              b_xst3[atype][btype], dtheta_xst3_c[atype][btype])/sin(theta3);
+
+      rsint = 1.0/sin(theta7);
+      df4t7 = DF4(theta7, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype],
+              b_xst7[atype][btype], dtheta_xst7_c[atype][btype])*rsint -
+              DF4(theta7p, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype],
+              b_xst7[atype][btype], dtheta_xst7_c[atype][btype])*rsint;
+
+      rsint = 1.0/sin(theta8);
+      df4t8 = DF4(theta8, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype],
+              b_xst8[atype][btype], dtheta_xst8_c[atype][btype])*rsint -
+              DF4(theta8p, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype],
+              b_xst8[atype][btype], dtheta_xst8_c[atype][btype])*rsint;
+
+      // force, torque and virial contribution for forces between h-bonding sites
+
+      fpair = 0.0;
+
+      delf[0] = 0.0;
+      delf[1] = 0.0;
+      delf[2] = 0.0;
+
+      delta[0] = 0.0;
+      delta[1] = 0.0;
+      delta[2] = 0.0;
+
+      deltb[0] = 0.0;
+      deltb[1] = 0.0;
+      deltb[2] = 0.0;
+
+      // radial force
+      finc  = -df2 * f4t1 * f4t2 * f4t3 * f4t7 * f4t8 * rinv_hb *factor_lj;
+      fpair += finc;
+
+      delf[0] += delr_hb[0] * finc;
+      delf[1] += delr_hb[1] * finc;
+      delf[2] += delr_hb[2] * finc;
+
+      // theta2 force
+      if (theta2) {
+
+        finc  = -f2 * f4t1 * df4t2 * f4t3 * f4t7 * f4t8 * rinv_hb * factor_lj;
+        fpair += finc;
+
+        delf[0] += (delr_hb_norm[0]*cost2 + ax[0]) * finc;
+        delf[1] += (delr_hb_norm[1]*cost2 + ax[1]) * finc;
+        delf[2] += (delr_hb_norm[2]*cost2 + ax[2]) * finc;
+
+      }
+
+      // theta3 force
+      if (theta3) {
+
+        finc  = -f2 * f4t1 * f4t2 * df4t3 * f4t7 * f4t8 * rinv_hb * factor_lj;
+        fpair += finc;
+
+        delf[0] += (delr_hb_norm[0]*cost3 - bx[0]) * finc;
+        delf[1] += (delr_hb_norm[1]*cost3 - bx[1]) * finc;
+        delf[2] += (delr_hb_norm[2]*cost3 - bx[2]) * finc;
+
+      }
+
+      // theta7 force
+      if (theta7) {
+
+        finc  = -f2 * f4t1 * f4t2 * f4t3 * df4t7 * f4t8 * rinv_hb * factor_lj;
+        fpair += finc;
+
+        delf[0] += (delr_hb_norm[0]*cost7 + az[0]) * finc;
+        delf[1] += (delr_hb_norm[1]*cost7 + az[1]) * finc;
+        delf[2] += (delr_hb_norm[2]*cost7 + az[2]) * finc;
+
+      }
+
+      // theta8 force
+      if (theta8) {
+
+        finc  = -f2 * f4t1 * f4t2 * f4t3 * f4t7 * df4t8 * rinv_hb * factor_lj;
+        fpair += finc;
+
+        delf[0] += (delr_hb_norm[0]*cost8 - bz[0]) * finc;
+        delf[1] += (delr_hb_norm[1]*cost8 - bz[1]) * finc;
+        delf[2] += (delr_hb_norm[2]*cost8 - bz[2]) * finc;
+
+      }
+
+      // increment forces and torques
+
+      f[a][0] += delf[0];
+      f[a][1] += delf[1];
+      f[a][2] += delf[2];
+
+      MathExtra::cross3(ra_chb,delf,delta);
+
+      torque[a][0] += delta[0];
+      torque[a][1] += delta[1];
+      torque[a][2] += delta[2];
+
+      if (newton_pair || b < nlocal) {
+
+        f[b][0] -= delf[0];
+        f[b][1] -= delf[1];
+        f[b][2] -= delf[2];
+
+
+        MathExtra::cross3(rb_chb,delf,deltb);
+
+        torque[b][0] -= deltb[0];
+        torque[b][1] -= deltb[1];
+        torque[b][2] -= deltb[2];
+
+      }
+
+      // increment energy and virial
+      // NOTE: The virial is calculated on the 'molecular' basis.
+      // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986))
+
+      if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0,
+          delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]);
+
+      // pure torques not expressible as r x f
+
+      delta[0] = 0.0;
+      delta[1] = 0.0;
+      delta[2] = 0.0;
+      deltb[0] = 0.0;
+      deltb[1] = 0.0;
+      deltb[2] = 0.0;
+
+      // theta1 torque
+      if (theta1) {
+
+        tpair = -f2 * df4t1 * f4t2 * f4t3 * f4t7 * f4t8 * factor_lj;
+        MathExtra::cross3(ax,bx,t1dir);
+
+        delta[0] += t1dir[0]*tpair;
+        delta[1] += t1dir[1]*tpair;
+        delta[2] += t1dir[2]*tpair;
+
+        deltb[0] += t1dir[0]*tpair;
+        deltb[1] += t1dir[1]*tpair;
+        deltb[2] += t1dir[2]*tpair;
+
+      }
+
+      // theta2 torque
+      if (theta2) {
+
+        tpair = -f2 * f4t1 * df4t2 * f4t3 * f4t7 * f4t8 * factor_lj;
+        MathExtra::cross3(ax,delr_hb_norm,t2dir);
+
+        delta[0] += t2dir[0]*tpair;
+        delta[1] += t2dir[1]*tpair;
+        delta[2] += t2dir[2]*tpair;
+
+      }
+
+      // theta3 torque
+      if (theta3) {
+
+        tpair = -f2 * f4t1 * f4t2 * df4t3 * f4t7 * f4t8 * factor_lj;
+        MathExtra::cross3(bx,delr_hb_norm,t3dir);
+
+        deltb[0] += t3dir[0]*tpair;
+        deltb[1] += t3dir[1]*tpair;
+        deltb[2] += t3dir[2]*tpair;
+
+      }
+
+      // theta7 torque
+      if (theta7) {
+
+        tpair = -f2 * f4t1 * f4t2 * f4t3 * df4t7 * f4t8 * factor_lj;
+        MathExtra::cross3(az,delr_hb_norm,t7dir);
+
+        delta[0] += t7dir[0]*tpair;
+        delta[1] += t7dir[1]*tpair;
+        delta[2] += t7dir[2]*tpair;
+
+      }
+
+      // theta8 torque
+      if (theta8) {
+
+        tpair = -f2 * f4t1 * f4t2 * f4t3 * f4t7 * df4t8 * factor_lj;
+        MathExtra::cross3(bz,delr_hb_norm,t8dir);
+
+        deltb[0] += t8dir[0]*tpair;
+        deltb[1] += t8dir[1]*tpair;
+        deltb[2] += t8dir[2]*tpair;
+
+      }
+
+      // increment torques
+
+      torque[a][0] += delta[0];
+      torque[a][1] += delta[1];
+      torque[a][2] += delta[2];
+
+      if (newton_pair || b < nlocal) {
+
+        torque[b][0] -= deltb[0];
+        torque[b][1] -= deltb[1];
+        torque[b][2] -= deltb[2];
+
+      }
+
+
+      }
+      }
+      }
+      }
+      }
+      }// end early rejection criteria
+
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(k_xst,n+1,n+1,"pair:k_xst");
+  memory->create(cut_xst_0,n+1,n+1,"pair:cut_xst_0");
+  memory->create(cut_xst_c,n+1,n+1,"pair:cut_xst_c");
+  memory->create(cut_xst_lo,n+1,n+1,"pair:cut_xst_lo");
+  memory->create(cut_xst_hi,n+1,n+1,"pair:cut_xst_hi");
+  memory->create(cut_xst_lc,n+1,n+1,"pair:cut_xst_lc");
+  memory->create(cut_xst_hc,n+1,n+1,"pair:cut_xst_hc");
+  memory->create(b_xst_lo,n+1,n+1,"pair:b_xst_lo");
+  memory->create(b_xst_hi,n+1,n+1,"pair:b_xst_hi");
+  memory->create(cutsq_xst_hc,n+1,n+1,"pair:cutsq_xst_hc");
+
+  memory->create(a_xst1,n+1,n+1,"pair:a_xst1");
+  memory->create(theta_xst1_0,n+1,n+1,"pair:theta_xst1_0");
+  memory->create(dtheta_xst1_ast,n+1,n+1,"pair:dtheta_xst1_ast");
+  memory->create(b_xst1,n+1,n+1,"pair:b_xst1");
+  memory->create(dtheta_xst1_c,n+1,n+1,"pair:dtheta_xst1_c");
+
+  memory->create(a_xst2,n+1,n+1,"pair:a_xst2");
+  memory->create(theta_xst2_0,n+1,n+1,"pair:theta_xst2_0");
+  memory->create(dtheta_xst2_ast,n+1,n+1,"pair:dtheta_xst2_ast");
+  memory->create(b_xst2,n+1,n+1,"pair:b_xst2");
+  memory->create(dtheta_xst2_c,n+1,n+1,"pair:dtheta_xst2_c");
+
+  memory->create(a_xst3,n+1,n+1,"pair:a_xst3");
+  memory->create(theta_xst3_0,n+1,n+1,"pair:theta_xst3_0");
+  memory->create(dtheta_xst3_ast,n+1,n+1,"pair:dtheta_xst3_ast");
+  memory->create(b_xst3,n+1,n+1,"pair:b_xst3");
+  memory->create(dtheta_xst3_c,n+1,n+1,"pair:dtheta_xst3_c");
+
+  memory->create(a_xst7,n+1,n+1,"pair:a_xst7");
+  memory->create(theta_xst7_0,n+1,n+1,"pair:theta_xst7_0");
+  memory->create(dtheta_xst7_ast,n+1,n+1,"pair:dtheta_xst7_ast");
+  memory->create(b_xst7,n+1,n+1,"pair:b_xst7");
+  memory->create(dtheta_xst7_c,n+1,n+1,"pair:dtheta_xst7_c");
+
+  memory->create(a_xst8,n+1,n+1,"pair:a_xst8");
+  memory->create(theta_xst8_0,n+1,n+1,"pair:theta_xst8_0");
+  memory->create(dtheta_xst8_ast,n+1,n+1,"pair:dtheta_xst8_ast");
+  memory->create(b_xst8,n+1,n+1,"pair:b_xst8");
+  memory->create(dtheta_xst8_c,n+1,n+1,"pair:dtheta_xst8_c");
+
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::settings(int narg, char **/*arg*/)
+{
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::coeff(int narg, char **arg)
+{
+  int count;
+
+  if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  // cross-stacking interaction
+  count = 0;
+
+  double k_xst_one, cut_xst_0_one, cut_xst_c_one, cut_xst_lo_one, cut_xst_hi_one;
+  double b_xst_lo_one, b_xst_hi_one, cut_xst_lc_one, cut_xst_hc_one;
+
+  double a_xst1_one, theta_xst1_0_one, dtheta_xst1_ast_one;
+  double b_xst1_one, dtheta_xst1_c_one;
+
+  double a_xst2_one, theta_xst2_0_one, dtheta_xst2_ast_one;
+  double b_xst2_one, dtheta_xst2_c_one;
+
+  double a_xst3_one, theta_xst3_0_one, dtheta_xst3_ast_one;
+  double b_xst3_one, dtheta_xst3_c_one;
+
+  double a_xst7_one, theta_xst7_0_one, dtheta_xst7_ast_one;
+  double b_xst7_one, dtheta_xst7_c_one;
+
+  double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one;
+  double b_xst8_one, dtheta_xst8_c_one;
+
+  k_xst_one = force->numeric(FLERR,arg[2]);
+  cut_xst_0_one = force->numeric(FLERR,arg[3]);
+  cut_xst_c_one = force->numeric(FLERR,arg[4]);
+  cut_xst_lo_one = force->numeric(FLERR,arg[5]);
+  cut_xst_hi_one = force->numeric(FLERR,arg[6]);
+
+  a_xst1_one = force->numeric(FLERR,arg[7]);
+  theta_xst1_0_one = force->numeric(FLERR,arg[8]);
+  dtheta_xst1_ast_one = force->numeric(FLERR,arg[9]);
+
+  a_xst2_one = force->numeric(FLERR,arg[10]);
+  theta_xst2_0_one = force->numeric(FLERR,arg[11]);
+  dtheta_xst2_ast_one = force->numeric(FLERR,arg[12]);
+
+  a_xst3_one = force->numeric(FLERR,arg[13]);
+  theta_xst3_0_one = force->numeric(FLERR,arg[14]);
+  dtheta_xst3_ast_one = force->numeric(FLERR,arg[15]);
+
+  a_xst7_one = force->numeric(FLERR,arg[16]);
+  theta_xst7_0_one = force->numeric(FLERR,arg[17]);
+  dtheta_xst7_ast_one = force->numeric(FLERR,arg[18]);
+
+  a_xst8_one = force->numeric(FLERR,arg[19]);
+  theta_xst8_0_one = force->numeric(FLERR,arg[20]);
+  dtheta_xst8_ast_one = force->numeric(FLERR,arg[21]);
+
+
+  b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/
+        (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) -
+        k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
+
+  cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;;
+
+  b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/
+        (0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) -
+        k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
+
+  cut_xst_hc_one = cut_xst_hi_one - 0.5* (cut_xst_hi_one - cut_xst_0_one)/b_xst_hi_one;
+
+
+  b_xst1_one = a_xst1_one*a_xst1_one*dtheta_xst1_ast_one*dtheta_xst1_ast_one/(1-a_xst1_one*dtheta_xst1_ast_one*dtheta_xst1_ast_one);
+  dtheta_xst1_c_one = 1/(a_xst1_one*dtheta_xst1_ast_one);
+
+  b_xst2_one = a_xst2_one*a_xst2_one*dtheta_xst2_ast_one*dtheta_xst2_ast_one/(1-a_xst2_one*dtheta_xst2_ast_one*dtheta_xst2_ast_one);
+  dtheta_xst2_c_one = 1/(a_xst2_one*dtheta_xst2_ast_one);
+
+  b_xst3_one = a_xst3_one*a_xst3_one*dtheta_xst3_ast_one*dtheta_xst3_ast_one/(1-a_xst3_one*dtheta_xst3_ast_one*dtheta_xst3_ast_one);
+  dtheta_xst3_c_one = 1/(a_xst3_one*dtheta_xst3_ast_one);
+
+  b_xst7_one = a_xst7_one*a_xst7_one*dtheta_xst7_ast_one*dtheta_xst7_ast_one/(1-a_xst7_one*dtheta_xst7_ast_one*dtheta_xst7_ast_one);
+  dtheta_xst7_c_one = 1/(a_xst7_one*dtheta_xst7_ast_one);
+
+  b_xst8_one = a_xst8_one*a_xst8_one*dtheta_xst8_ast_one*dtheta_xst8_ast_one/(1-a_xst8_one*dtheta_xst8_ast_one*dtheta_xst8_ast_one);
+  dtheta_xst8_c_one = 1/(a_xst8_one*dtheta_xst8_ast_one);
+
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+
+      k_xst[i][j] = k_xst_one;
+      cut_xst_0[i][j] = cut_xst_0_one;
+      cut_xst_c[i][j] = cut_xst_c_one;
+      cut_xst_lo[i][j] = cut_xst_lo_one;
+      cut_xst_hi[i][j] = cut_xst_hi_one;
+      cut_xst_lc[i][j] = cut_xst_lc_one;
+      cut_xst_hc[i][j] = cut_xst_hc_one;
+      b_xst_lo[i][j] = b_xst_lo_one;
+      b_xst_hi[i][j] = b_xst_hi_one;
+
+      a_xst1[i][j] = a_xst1_one;
+      theta_xst1_0[i][j] = theta_xst1_0_one;
+      dtheta_xst1_ast[i][j] = dtheta_xst1_ast_one;
+      b_xst1[i][j] = b_xst1_one;
+      dtheta_xst1_c[i][j] = dtheta_xst1_c_one;
+
+      a_xst2[i][j] = a_xst2_one;
+      theta_xst2_0[i][j] = theta_xst2_0_one;
+      dtheta_xst2_ast[i][j] = dtheta_xst2_ast_one;
+      b_xst2[i][j] = b_xst2_one;
+      dtheta_xst2_c[i][j] = dtheta_xst2_c_one;
+
+      a_xst3[i][j] = a_xst3_one;
+      theta_xst3_0[i][j] = theta_xst3_0_one;
+      dtheta_xst3_ast[i][j] = dtheta_xst3_ast_one;
+      b_xst3[i][j] = b_xst3_one;
+      dtheta_xst3_c[i][j] = dtheta_xst3_c_one;
+
+      a_xst7[i][j] = a_xst7_one;
+      theta_xst7_0[i][j] = theta_xst7_0_one;
+      dtheta_xst7_ast[i][j] = dtheta_xst7_ast_one;
+      b_xst7[i][j] = b_xst7_one;
+      dtheta_xst7_c[i][j] = dtheta_xst7_c_one;
+
+      a_xst8[i][j] = a_xst8_one;
+      theta_xst8_0[i][j] = theta_xst8_0_one;
+      dtheta_xst8_ast[i][j] = dtheta_xst8_ast_one;
+      b_xst8[i][j] = b_xst8_one;
+      dtheta_xst8_c[i][j] = dtheta_xst8_c_one;
+
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk");
+
+}
+
+/* ----------------------------------------------------------------------
+   neighbor callback to inform pair style of neighbor list to use regular
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::init_list(int id, NeighList *ptr)
+{
+  if (id == 0) list = ptr;
+  if (id  > 0) error->all(FLERR,"Respa not supported");
+
+}
+
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairOxrna2Xstk::init_one(int i, int j)
+{
+
+  if (setflag[i][j] == 0) {
+    error->all(FLERR,"Coefficient mixing not defined in oxDNA");
+  }
+  if (offset_flag) {
+    error->all(FLERR,"Offset not supported in oxDNA");
+  }
+
+  k_xst[j][i] = k_xst[i][j];
+  cut_xst_0[j][i] = cut_xst_0[i][j];
+  cut_xst_c[j][i] = cut_xst_c[i][j];
+  cut_xst_lo[j][i] = cut_xst_lo[i][j];
+  cut_xst_hi[j][i] = cut_xst_hi[i][j];
+  b_xst_lo[j][i] = b_xst_lo[i][j];
+  b_xst_hi[j][i] = b_xst_hi[i][j];
+  cut_xst_lc[j][i] = cut_xst_lc[i][j];
+  cut_xst_hc[j][i] = cut_xst_hc[i][j];
+
+  a_xst1[j][i] = a_xst1[i][j];
+  theta_xst1_0[j][i] = theta_xst1_0[i][j];
+  dtheta_xst1_ast[j][i] = dtheta_xst1_ast[i][j];
+  b_xst1[j][i] = b_xst1[i][j];
+  dtheta_xst1_c[j][i] = dtheta_xst1_c[i][j];
+
+  a_xst2[j][i] = a_xst2[i][j];
+  theta_xst2_0[j][i] = theta_xst2_0[i][j];
+  dtheta_xst2_ast[j][i] = dtheta_xst2_ast[i][j];
+  b_xst2[j][i] = b_xst2[i][j];
+  dtheta_xst2_c[j][i] = dtheta_xst2_c[i][j];
+
+  a_xst3[j][i] = a_xst3[i][j];
+  theta_xst3_0[j][i] = theta_xst3_0[i][j];
+  dtheta_xst3_ast[j][i] = dtheta_xst3_ast[i][j];
+  b_xst3[j][i] = b_xst3[i][j];
+  dtheta_xst3_c[j][i] = dtheta_xst3_c[i][j];
+
+  a_xst7[j][i] = a_xst7[i][j];
+  theta_xst7_0[j][i] = theta_xst7_0[i][j];
+  dtheta_xst7_ast[j][i] = dtheta_xst7_ast[i][j];
+  b_xst7[j][i] = b_xst7[i][j];
+  dtheta_xst7_c[j][i] = dtheta_xst7_c[i][j];
+
+  a_xst8[j][i] = a_xst8[i][j];
+  theta_xst8_0[j][i] = theta_xst8_0[i][j];
+  dtheta_xst8_ast[j][i] = dtheta_xst8_ast[i][j];
+  b_xst8[j][i] = b_xst8[i][j];
+  dtheta_xst8_c[j][i] = dtheta_xst8_c[i][j];
+
+  cutsq_xst_hc[i][j] = cut_xst_hc[i][j]*cut_xst_hc[i][j];
+  cutsq_xst_hc[j][i] = cutsq_xst_hc[i][j];
+
+  // set the master list distance cutoff
+  return cut_xst_hc[i][j];
+
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+
+        fwrite(&k_xst[i][j],sizeof(double),1,fp);
+        fwrite(&cut_xst_0[i][j],sizeof(double),1,fp);
+        fwrite(&cut_xst_c[i][j],sizeof(double),1,fp);
+        fwrite(&cut_xst_lo[i][j],sizeof(double),1,fp);
+        fwrite(&cut_xst_hi[i][j],sizeof(double),1,fp);
+        fwrite(&cut_xst_lc[i][j],sizeof(double),1,fp);
+        fwrite(&cut_xst_hc[i][j],sizeof(double),1,fp);
+        fwrite(&b_xst_lo[i][j],sizeof(double),1,fp);
+        fwrite(&b_xst_hi[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_xst1[i][j],sizeof(double),1,fp);
+        fwrite(&theta_xst1_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst1_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_xst1[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst1_c[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_xst2[i][j],sizeof(double),1,fp);
+        fwrite(&theta_xst2_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst2_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_xst2[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst2_c[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_xst3[i][j],sizeof(double),1,fp);
+        fwrite(&theta_xst3_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst3_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_xst3[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst3_c[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_xst7[i][j],sizeof(double),1,fp);
+        fwrite(&theta_xst7_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst7_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_xst7[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst7_c[i][j],sizeof(double),1,fp);
+
+        fwrite(&a_xst8[i][j],sizeof(double),1,fp);
+        fwrite(&theta_xst8_0[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst8_ast[i][j],sizeof(double),1,fp);
+        fwrite(&b_xst8[i][j],sizeof(double),1,fp);
+        fwrite(&dtheta_xst8_c[i][j],sizeof(double),1,fp);
+
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+
+          utils::sfread(FLERR,&k_xst[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_xst_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_xst_c[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_xst_lo[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_xst_hi[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_xst_lc[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&cut_xst_hc[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_xst_lo[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_xst_hi[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_xst1[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_xst1_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst1_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_xst1[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst1_c[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_xst2[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_xst2_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst2_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_xst2[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst2_c[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_xst3[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_xst3_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst3_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_xst3[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst3_c[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_xst7[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_xst7_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst7_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_xst7[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst7_c[i][j],sizeof(double),1,fp,NULL,error);
+
+          utils::sfread(FLERR,&a_xst8[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&theta_xst8_0[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst8_ast[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&b_xst8[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&dtheta_xst8_c[i][j],sizeof(double),1,fp,NULL,error);
+
+        }
+
+        MPI_Bcast(&k_xst[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_xst_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_xst_c[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_xst_lo[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_xst_hi[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_xst_lc[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_xst_hc[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_xst_lo[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_xst_hi[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_xst1[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_xst1_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst1_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_xst1[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst1_c[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_xst2[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_xst2_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst2_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_xst2[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst2_c[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_xst3[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_xst3_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst3_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_xst3[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst3_c[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_xst7[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_xst7_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst7_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_xst7[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst7_c[i][j],1,MPI_DOUBLE,0,world);
+
+        MPI_Bcast(&a_xst8[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&theta_xst8_0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst8_ast[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&b_xst8[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&dtheta_xst8_c[i][j],1,MPI_DOUBLE,0,world);
+
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::write_restart_settings(FILE *fp)
+{
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error);
+    utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
+    utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error);
+  }
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d\
+         %g %g %g %g %g\
+         %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         \n",i,
+        k_xst[i][i],cut_xst_0[i][i],cut_xst_c[i][i],cut_xst_lo[i][i],cut_xst_hi[i][i],
+        cut_xst_lc[i][i],cut_xst_hc[i][i],b_xst_lo[i][i],b_xst_hi[i][i],
+        a_xst1[i][i],theta_xst1_0[i][i],dtheta_xst1_ast[i][i],b_xst1[i][i],dtheta_xst1_c[i][i],
+        a_xst2[i][i],theta_xst2_0[i][i],dtheta_xst2_ast[i][i],b_xst2[i][i],dtheta_xst2_c[i][i],
+        a_xst3[i][i],theta_xst3_0[i][i],dtheta_xst3_ast[i][i],b_xst3[i][i],dtheta_xst3_c[i][i],
+        a_xst7[i][i],theta_xst7_0[i][i],dtheta_xst7_ast[i][i],b_xst7[i][i],dtheta_xst7_c[i][i],
+        a_xst8[i][i],theta_xst8_0[i][i],dtheta_xst8_ast[i][i],b_xst8[i][i],dtheta_xst8_c[i][i]);
+
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairOxrna2Xstk::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d\
+         %g %g %g %g %g\
+         %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         %g %g %g %g %g\
+         \n",i,j,
+        k_xst[i][j],cut_xst_0[i][j],cut_xst_c[i][j],cut_xst_lo[i][j],cut_xst_hi[i][j],
+        cut_xst_lc[i][j],cut_xst_hc[i][j],b_xst_lo[i][j],b_xst_hi[i][j],
+        a_xst1[i][j],theta_xst1_0[i][j],dtheta_xst1_ast[i][j],b_xst1[i][j],dtheta_xst1_c[i][j],
+        a_xst2[i][j],theta_xst2_0[i][j],dtheta_xst2_ast[i][j],b_xst2[i][j],dtheta_xst2_c[i][j],
+        a_xst3[i][j],theta_xst3_0[i][j],dtheta_xst3_ast[i][j],b_xst3[i][j],dtheta_xst3_c[i][j],
+        a_xst7[i][j],theta_xst7_0[i][j],dtheta_xst7_ast[i][j],b_xst7[i][j],dtheta_xst7_c[i][j],
+        a_xst8[i][j],theta_xst8_0[i][j],dtheta_xst8_ast[i][j],b_xst8[i][j],dtheta_xst8_c[i][j]);
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairOxrna2Xstk::extract(const char *str, int &dim)
+{
+  dim = 2;
+
+  if (strcmp(str,"k_xst") == 0) return (void *) k_xst;
+  if (strcmp(str,"cut_xst_0") == 0) return (void *) cut_xst_0;
+  if (strcmp(str,"cut_xst_c") == 0) return (void *) cut_xst_c;
+  if (strcmp(str,"cut_xst_lo") == 0) return (void *) cut_xst_lo;
+  if (strcmp(str,"cut_xst_hi") == 0) return (void *) cut_xst_hi;
+  if (strcmp(str,"cut_xst_lc") == 0) return (void *) cut_xst_lc;
+  if (strcmp(str,"cut_xst_hc") == 0) return (void *) cut_xst_hc;
+  if (strcmp(str,"b_xst_lo") == 0) return (void *) b_xst_lo;
+  if (strcmp(str,"b_xst_hi") == 0) return (void *) b_xst_hi;
+
+  if (strcmp(str,"a_xst1") == 0) return (void *) a_xst1;
+  if (strcmp(str,"theta_xst1_0") == 0) return (void *) theta_xst1_0;
+  if (strcmp(str,"dtheta_xst1_ast") == 0) return (void *) dtheta_xst1_ast;
+  if (strcmp(str,"b_xst1") == 0) return (void *) b_xst1;
+  if (strcmp(str,"dtheta_xst1_c") == 0) return (void *) dtheta_xst1_c;
+
+  if (strcmp(str,"a_xst2") == 0) return (void *) a_xst2;
+  if (strcmp(str,"theta_xst2_0") == 0) return (void *) theta_xst2_0;
+  if (strcmp(str,"dtheta_xst2_ast") == 0) return (void *) dtheta_xst2_ast;
+  if (strcmp(str,"b_xst2") == 0) return (void *) b_xst2;
+  if (strcmp(str,"dtheta_xst2_c") == 0) return (void *) dtheta_xst2_c;
+
+  if (strcmp(str,"a_xst3") == 0) return (void *) a_xst3;
+  if (strcmp(str,"theta_xst3_0") == 0) return (void *) theta_xst3_0;
+  if (strcmp(str,"dtheta_xst3_ast") == 0) return (void *) dtheta_xst3_ast;
+  if (strcmp(str,"b_xst3") == 0) return (void *) b_xst3;
+  if (strcmp(str,"dtheta_xst3_c") == 0) return (void *) dtheta_xst3_c;
+
+  if (strcmp(str,"a_xst7") == 0) return (void *) a_xst7;
+  if (strcmp(str,"theta_xst7_0") == 0) return (void *) theta_xst7_0;
+  if (strcmp(str,"dtheta_xst7_ast") == 0) return (void *) dtheta_xst7_ast;
+  if (strcmp(str,"b_xst7") == 0) return (void *) b_xst7;
+  if (strcmp(str,"dtheta_xst7_c") == 0) return (void *) dtheta_xst7_c;
+
+  if (strcmp(str,"a_xst8") == 0) return (void *) a_xst8;
+  if (strcmp(str,"theta_xst8_0") == 0) return (void *) theta_xst8_0;
+  if (strcmp(str,"dtheta_xst8_ast") == 0) return (void *) dtheta_xst8_ast;
+  if (strcmp(str,"b_xst8") == 0) return (void *) b_xst8;
+  if (strcmp(str,"dtheta_xst8_c") == 0) return (void *) dtheta_xst8_c;
+
+  return NULL;
+}
diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.h b/src/USER-CGDNA/pair_oxrna2_xstk.h
new file mode 100644
index 0000000000..97e878c342
--- /dev/null
+++ b/src/USER-CGDNA/pair_oxrna2_xstk.h
@@ -0,0 +1,85 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(oxrna2/xstk,PairOxrna2Xstk)
+
+#else
+
+#ifndef LMP_PAIR_OXRNA2_XSTK_H
+#define LMP_PAIR_OXRNA2_XSTK_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairOxrna2Xstk : public Pair {
+ public:
+  PairOxrna2Xstk(class LAMMPS *);
+  virtual ~PairOxrna2Xstk();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_list(int, class NeighList *);
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  void *extract(const char *, int &);
+
+ protected:
+  // cross-stacking interaction
+  double **k_xst, **cut_xst_0, **cut_xst_c, **cut_xst_lo, **cut_xst_hi;
+  double **cut_xst_lc, **cut_xst_hc, **b_xst_lo, **b_xst_hi;
+  double **cutsq_xst_hc;
+
+  double **a_xst1, **theta_xst1_0, **dtheta_xst1_ast;
+  double **b_xst1, **dtheta_xst1_c;
+
+  double **a_xst2, **theta_xst2_0, **dtheta_xst2_ast;
+  double **b_xst2, **dtheta_xst2_c;
+
+  double **a_xst3, **theta_xst3_0, **dtheta_xst3_ast;
+  double **b_xst3, **dtheta_xst3_c;
+
+  double **a_xst7, **theta_xst7_0, **dtheta_xst7_ast;
+  double **b_xst7, **dtheta_xst7_c;
+
+  double **a_xst8, **theta_xst8_0, **dtheta_xst8_ast;
+  double **b_xst8, **dtheta_xst8_c;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index 83a22f0562..5ecae79b30 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -16,6 +16,7 @@
                         Anupama Kurpad (Intel) - Host Affinitization
 ------------------------------------------------------------------------- */
 
+#include "fix_intel.h"
 #include "comm.h"
 #include "error.h"
 #include "force.h"
@@ -27,7 +28,7 @@
 #include "timer.h"
 #include "universe.h"
 #include "update.h"
-#include "fix_intel.h"
+#include "utils.h"
 
 #include <cstring>
 #include <cstdlib>
@@ -63,6 +64,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg)
   _three_body_neighbor = 0;
   _pair_intel_count = 0;
   _hybrid_nonpair = 0;
+  _print_pkg_info = 1;
 
   _precision_mode = PREC_MODE_MIXED;
   _offload_balance = -1.0;
@@ -290,6 +292,7 @@ int FixIntel::setmask()
   mask |= POST_FORCE;
   mask |= MIN_POST_FORCE;
   #endif
+  mask |= POST_RUN;
   return mask;
 }
 
@@ -310,12 +313,7 @@ void FixIntel::init()
   #endif
 
   const int nstyles = _pair_intel_count;
-  if (force->pair_match("hybrid", 1) != NULL) {
-    _pair_hybrid_flag = 1;
-    if (force->newton_pair != 0 && force->pair->no_virial_fdotr_compute)
-      error->all(FLERR,
-                 "Intel package requires fdotr virial with newton on.");
-  } else if (force->pair_match("hybrid/overlay", 1) != NULL) {
+  if (force->pair_match("^hybrid", 0) != NULL) {
     _pair_hybrid_flag = 1;
     if (force->newton_pair != 0 && force->pair->no_virial_fdotr_compute)
       error->all(FLERR,
@@ -394,6 +392,20 @@ void FixIntel::setup_pre_reverse(int eflag, int vflag)
 
 /* ---------------------------------------------------------------------- */
 
+bool FixIntel::pair_hybrid_check()
+{
+  PairHybrid *ph = (PairHybrid *)force->pair;
+  bool has_intel = false;
+  int nstyles = ph->nstyles;
+
+  for (int i = 0; i < nstyles; ++i)
+    if (ph->styles[i]->suffix_flag & Suffix::INTEL) has_intel = true;
+
+  return has_intel;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixIntel::pair_init_check(const bool cdmessage)
 {
   #ifdef INTEL_VMASK
@@ -475,7 +487,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
   set_offload_affinity();
   #endif
 
-  if (comm->me == 0) {
+  if (_print_pkg_info && comm->me == 0) {
     if (screen) {
       fprintf(screen,
               "----------------------------------------------------------\n");
@@ -498,6 +510,7 @@ void FixIntel::pair_init_check(const bool cdmessage)
               "----------------------------------------------------------\n");
     }
   }
+  _print_pkg_info = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -510,14 +523,11 @@ void FixIntel::bond_init_check()
       "USER-INTEL package requires same setting for newton bond and non-bond.");
 
   int intel_pair = 0;
-  if (force->pair_match("/intel", 0) != NULL)
+  if (force->pair_match("/intel$", 0) != NULL)
     intel_pair = 1;
-  else if (force->pair_match("hybrid", 1) != NULL) {
+  else if (force->pair_match("^hybrid", 0) != NULL) {
     _hybrid_nonpair = 1;
-    if (_pair_intel_count) intel_pair = 1;
-  } else if (force->pair_match("hybrid/overlay", 1) != NULL) {
-    _hybrid_nonpair = 1;
-    if (_pair_intel_count) intel_pair = 1;
+    if (pair_hybrid_check()) intel_pair = 1;
   }
 
   if (intel_pair == 0)
@@ -530,14 +540,11 @@ void FixIntel::bond_init_check()
 void FixIntel::kspace_init_check()
 {
   int intel_pair = 0;
-  if (force->pair_match("/intel", 0) != NULL)
+  if (force->pair_match("/intel$", 0) != NULL)
     intel_pair = 1;
-  else if (force->pair_match("hybrid", 1) != NULL) {
+  else if (force->pair_match("^hybrid", 0) != NULL) {
     _hybrid_nonpair = 1;
-    if (_pair_intel_count) intel_pair = 1;
-  } else if (force->pair_match("hybrid/overlay", 1) != NULL) {
-    _hybrid_nonpair = 1;
-    if (_pair_intel_count) intel_pair = 1;
+    if (pair_hybrid_check()) intel_pair = 1;
   }
 
   if (intel_pair == 0)
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index f23e305ca7..4c50164d31 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -46,6 +46,7 @@ class FixIntel : public Fix {
   inline void min_setup(int in) { setup(in); }
   void setup_pre_reverse(int eflag = 0, int vflag = 0);
 
+  bool pair_hybrid_check();
   void pair_init_check(const bool cdmessage=false);
   void bond_init_check();
   void kspace_init_check();
@@ -54,6 +55,8 @@ class FixIntel : public Fix {
   inline void min_pre_reverse(int eflag = 0, int vflag = 0)
     { pre_reverse(eflag, vflag); }
 
+  void post_run() { _print_pkg_info = 1; }
+
   // Get all forces, calculation results from coprocesser
   void sync_coprocessor();
 
@@ -83,13 +86,12 @@ class FixIntel : public Fix {
   }
   inline void set_reduce_flag() { if (_nthreads > 1) _need_reduce = 1; }
   inline int lrt() {
-    if (force->kspace_match("pppm/intel", 0) && update->whichflag == 1)
+    if (force->kspace_match("^pppm/.*intel$", 0) && update->whichflag == 1)
       return _lrt;
     else return 0;
   }
   inline int pppm_table() {
-    if (force->kspace_match("pppm/intel", 0) ||
-        force->kspace_match("pppm/disp/intel",0))
+    if (force->kspace_match("^pppm/.*intel$", 0))
       return INTEL_P3M_TABLE;
     else return 0;
   }
@@ -101,7 +103,7 @@ class FixIntel : public Fix {
   IntelBuffers<double,double> *_double_buffers;
 
   int _precision_mode, _nthreads, _nbor_pack_width, _three_body_neighbor;
-  int _pair_intel_count, _pair_hybrid_flag;
+  int _pair_intel_count, _pair_hybrid_flag, _print_pkg_info;
   // These should be removed in subsequent update w/ simpler hybrid arch
   int _pair_hybrid_zero, _hybrid_nonpair, _zero_master;
 
diff --git a/src/USER-INTEL/intel_intrinsics.h b/src/USER-INTEL/intel_intrinsics.h
index 069eb5bed5..ee20cd1119 100644
--- a/src/USER-INTEL/intel_intrinsics.h
+++ b/src/USER-INTEL/intel_intrinsics.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Markus Höhnerbach (RWTH)
+   Contributing author: Markus Hoehnerbach (RWTH)
 ------------------------------------------------------------------------- */
 
 // This file provides an intrinsics abstraction that allows access to the
diff --git a/src/USER-INTEL/nbin_intel.cpp b/src/USER-INTEL/nbin_intel.cpp
index 8359587eb2..78c6246389 100644
--- a/src/USER-INTEL/nbin_intel.cpp
+++ b/src/USER-INTEL/nbin_intel.cpp
@@ -56,6 +56,8 @@ NBinIntel::~NBinIntel() {
       nocopy(binhead,bins,_atombin,_binpacked:alloc_if(0) free_if(1))
   }
   #endif
+  memory->destroy(_atombin);
+  memory->destroy(_binpacked);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index a82d3f29e5..4256e03b3c 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -360,7 +360,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
             if (THREE) ttag[u] = tag[j];
           }
 
-          if (FULL == 0 || TRI == 1) {
+          if (FULL == 0 && TRI != 1) {
             icount = 0;
             istart = ncount;
             IP_PRE_edge_align(istart, sizeof(int));
@@ -392,7 +392,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
         // ---------------------- Loop over i bin
 
         int n = 0;
-        if (FULL == 0 || TRI == 1) {
+        if (FULL == 0 && TRI != 1) {
           #if defined(LMP_SIMD_COMPILER)
           #pragma vector aligned
           #pragma ivdep
diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
index 929ac2123f..243c7f577d 100644
--- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -525,8 +525,10 @@ void PairLJCutCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
       double cut;
       if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0))
         cut = init_one(i, j);
-      else
+      else { // need to set cutsq and cut_ljsq for hybrid pair_style
         cut = 0.0;
+        cut_ljsq[i][j] = cut_ljsq[j][i] = 0.0;
+      }
       cutsq[i][j] = cutsq[j][i] = cut*cut;
     }
   }
diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp
index f6f83b752a..b484cb68d9 100644
--- a/src/USER-INTEL/pair_lj_cut_intel.cpp
+++ b/src/USER-INTEL/pair_lj_cut_intel.cpp
@@ -459,11 +459,8 @@ void PairLJCutIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
                                                    const int cop) {
   if (ntypes != _ntypes) {
     if (_ntypes > 0) {
-      fc_packed1 *oljc12o = ljc12o[0];
-      fc_packed2 *olj34 = lj34[0];
-
-      _memory->destroy(oljc12o);
-      _memory->destroy(olj34);
+      _memory->destroy(ljc12o);
+      _memory->destroy(lj34);
     }
     if (ntypes > 0) {
       _cop = cop;
diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h
index 4e5b298ffb..719e1af6f0 100644
--- a/src/USER-MEAMC/meam.h
+++ b/src/USER-MEAMC/meam.h
@@ -2,13 +2,15 @@
 #define LMP_MEAM_H
 
 #include <cmath>
+#include <cstring>
+#include "math_const.h"
 
 #define maxelt 5
 
 namespace LAMMPS_NS {
 class Memory;
 
-typedef enum { FCC, BCC, HCP, DIM, DIA, B1, C11, L12, B2 } lattice_t;
+typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI } lattice_t;
 
 class MEAM
 {
@@ -26,9 +28,7 @@ private:
 
   // Ec_meam = cohesive energy
   // re_meam = nearest-neighbor distance
-  // Omega_meam = atomic volume
   // B_meam = bulk modulus
-  // Z_meam = number of first neighbors for reference structure
   // ielt_meam = atomic number of element
   // A_meam = adjustable parameter
   // alpha_meam = sqrt(9*Omega*B/Ec)
@@ -64,8 +64,11 @@ private:
   // nr,dr = pair function discretization parameters
   // nrar,rdrar = spline coeff array parameters
 
+  // theta = angle between three atoms in line, zigzag, and trimer reference structures
+  // stheta_meam = sin(theta/2) in radian used in line, zigzag, and trimer reference structures
+  // ctheta_meam = cos(theta/2) in radian used in line, zigzag, and trimer reference structures
+
   double Ec_meam[maxelt][maxelt], re_meam[maxelt][maxelt];
-  double Omega_meam[maxelt], Z_meam[maxelt];
   double A_meam[maxelt], alpha_meam[maxelt][maxelt], rho0_meam[maxelt];
   double delta_meam[maxelt][maxelt];
   double beta0_meam[maxelt], beta1_meam[maxelt];
@@ -108,6 +111,10 @@ public:
   int maxneigh;
   double *scrfcn, *dscrfcn, *fcpair;
 
+  //angle for trimer, zigzag, line reference structures
+  double stheta_meam[maxelt][maxelt];
+  double ctheta_meam[maxelt][maxelt];
+
 protected:
   // meam_funcs.cpp
 
@@ -191,9 +198,12 @@ protected:
   double embedding(const double A, const double Ec, const double rhobar, double& dF) const;
   static double erose(const double r, const double re, const double alpha, const double Ec, const double repuls, const double attrac, const int form);
 
-  static void get_shpfcn(const lattice_t latt, double (&s)[3]);
-  static int get_Zij(const lattice_t latt);
-  static int get_Zij2(const lattice_t latt, const double cmin, const double cmax, double &a, double &S);
+  static void get_shpfcn(const lattice_t latt, const double sthe, const double cthe, double (&s)[3]);
+
+  static int get_Zij2(const lattice_t latt, const double cmin, const double cmax,
+                      const double sthe, double &a, double &S);
+  static int get_Zij2_b2nn(const lattice_t latt, const double cmin, const double cmax, double &S);
+
 protected:
   void meam_checkindex(int, int, int, int*, int*);
   void getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double** x, int numneigh,
@@ -204,6 +214,7 @@ protected:
   void alloyparams();
   void compute_pair_meam();
   double phi_meam(double, int, int);
+  const double phi_meam_series(const double scrn, const int Z1, const int Z2, const int a, const int b, const double r, const double arat);
   void compute_reference_density();
   void get_tavref(double*, double*, double*, double*, double*, double*, double, double, double, double,
                   double, double, double, int, int, lattice_t);
@@ -212,7 +223,41 @@ protected:
   void interpolate_meam(int);
 
 public:
-  void meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* atwt, double* alpha,
+  //-----------------------------------------------------------------------------
+  // convert lattice spec to lattice_t
+  // only use single-element lattices if single=true
+  // return false on failure
+  // return true and set lat on success
+  static bool str_to_lat(const char* str, bool single, lattice_t& lat)
+  {
+    if (strcmp(str,"fcc") == 0) lat = FCC;
+    else if (strcmp(str,"bcc") == 0) lat = BCC;
+    else if (strcmp(str,"hcp") == 0) lat = HCP;
+    else if (strcmp(str,"dim") == 0) lat = DIM;
+    else if (strcmp(str,"dia") == 0) lat = DIA;
+    else if (strcmp(str,"dia3") == 0) lat = DIA3;
+    else if (strcmp(str,"lin") == 0) lat = LIN;
+    else if (strcmp(str,"zig") == 0) lat = ZIG;
+    else if (strcmp(str,"tri") == 0) lat = TRI;
+    else {
+      if (single)
+        return false;
+
+      if (strcmp(str,"b1")  == 0) lat = B1;
+      else if (strcmp(str,"c11") == 0) lat = C11;
+      else if (strcmp(str,"l12") == 0) lat = L12;
+      else if (strcmp(str,"b2")  == 0) lat = B2;
+      else if (strcmp(str,"ch4")  == 0) lat = CH4;
+      else if (strcmp(str,"lin")  == 0) lat =LIN;
+      else if (strcmp(str,"zig")  == 0) lat = ZIG;
+      else if (strcmp(str,"tri")  == 0) lat = TRI;
+      else return false;
+    }
+    return true;
+  }
+
+  static int get_Zij(const lattice_t latt);
+  void meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* atwt, double* alpha,
                          double* b0, double* b1, double* b2, double* b3, double* alat, double* esub,
                          double* asub, double* t0, double* t1, double* t2, double* t3, double* rozero,
                          int* ibar);
@@ -222,9 +267,9 @@ public:
   void meam_dens_init(int i, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh,
                       int numneigh_full, int* firstneigh_full, int fnoffset);
   void meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, double* eng_vdwl,
-                       double* eatom, int ntype, int* type, int* fmap, int& errorflag);
+                       double* eatom, int ntype, int* type, int* fmap, double** scale, int& errorflag);
   void meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int vflag_atom, double* eng_vdwl,
-                  double* eatom, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh,
+                  double* eatom, int ntype, int* type, int* fmap, double** scale, double** x, int numneigh, int* firstneigh,
                   int numneigh_full, int* firstneigh_full, int fnoffset, double** f, double** vatom);
 };
 
@@ -234,6 +279,10 @@ static inline bool iszero(const double f) {
   return fabs(f) < 1e-20;
 }
 
+static inline bool isone(const double f) {
+  return fabs(f-1.0) < 1e-20;
+}
+
 // Helper functions
 
 static inline double fdiv_zero(const double n, const double d) {
diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp
index 867106df88..fe9e74ca7c 100644
--- a/src/USER-MEAMC/meam_dens_final.cpp
+++ b/src/USER-MEAMC/meam_dens_final.cpp
@@ -4,18 +4,20 @@ using namespace LAMMPS_NS;
 
 void
 MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom, double* eng_vdwl,
-                      double* eatom, int /*ntype*/, int* type, int* fmap, int& errorflag)
+                      double* eatom, int /*ntype*/, int* type, int* fmap, double** scale, int& errorflag)
 {
   int i, elti;
   int m;
   double rhob, G, dG, Gbar, dGbar, gam, shp[3], Z;
   double denom, rho_bkgd, Fl;
+  double scaleii;
 
   //     Complete the calculation of density
 
   for (i = 0; i < nlocal; i++) {
     elti = fmap[type[i]];
     if (elti >= 0) {
+      scaleii = scale[type[i]][type[i]];
       rho1[i] = 0.0;
       rho2[i] = -1.0 / 3.0 * arho2b[i] * arho2b[i];
       rho3[i] = 0.0;
@@ -52,12 +54,14 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
         gamma[i] = gamma[i] / (rho0[i] * rho0[i]);
       }
 
-      Z = this->Z_meam[elti];
+      Z = get_Zij(this->lattce_meam[elti][elti]);
 
       G = G_gam(gamma[i], this->ibar_meam[elti], errorflag);
       if (errorflag != 0)
         return;
-      get_shpfcn(this->lattce_meam[elti][elti], shp);
+
+      get_shpfcn(this->lattce_meam[elti][elti], this->stheta_meam[elti][elti], this->ctheta_meam[elti][elti], shp);
+
       if (this->ibar_meam[elti] <= 0) {
         Gbar = 1.0;
         dGbar = 0.0;
@@ -113,6 +117,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
       Fl = embedding(this->A_meam[elti], this->Ec_meam[elti][elti], rhob, frhop[i]);
 
       if (eflag_either != 0) {
+        Fl *= scaleii;
         if (eflag_global != 0) {
           *eng_vdwl = *eng_vdwl + Fl;
         }
diff --git a/src/USER-MEAMC/meam_dens_init.cpp b/src/USER-MEAMC/meam_dens_init.cpp
index 155941422c..39e3ff9467 100644
--- a/src/USER-MEAMC/meam_dens_init.cpp
+++ b/src/USER-MEAMC/meam_dens_init.cpp
@@ -197,7 +197,7 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
     //     Now compute derivatives
     dscrfcn[jn] = 0.0;
     sfcij = sij * fcij;
-    if (!iszero(sfcij) && !iszero(sfcij - 1.0)) {
+    if (!iszero(sfcij) && !isone(sfcij)) {
       for (kn = 0; kn < numneigh_full; kn++) {
         k = firstneigh_full[kn];
         if (k == j) continue;
diff --git a/src/USER-MEAMC/meam_force.cpp b/src/USER-MEAMC/meam_force.cpp
index 09aad90111..2b6832e155 100644
--- a/src/USER-MEAMC/meam_force.cpp
+++ b/src/USER-MEAMC/meam_force.cpp
@@ -8,7 +8,7 @@ using namespace LAMMPS_NS;
 
 void
 MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int vflag_atom, double* eng_vdwl,
-                 double* eatom, int /*ntype*/, int* type, int* fmap, double** x, int numneigh, int* firstneigh,
+                 double* eatom, int /*ntype*/, int* type, int* fmap, double** scale, double** x, int numneigh, int* firstneigh,
                  int numneigh_full, int* firstneigh_full, int fnoffset, double** f, double** vatom)
 {
   int j, jn, k, kn, kk, m, n, p, q;
@@ -17,7 +17,7 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
   double v[6], fi[3], fj[3];
   double third, sixth;
   double pp, dUdrij, dUdsij, dUdrijm[3], force, forcem;
-  double r, recip, phi, phip;
+  double recip, phi, phip;
   double sij;
   double a1, a1i, a1j, a2, a2i, a2j;
   double a3i, a3j;
@@ -42,6 +42,7 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
   double arg1i1, arg1j1, arg1i2, arg1j2, arg1i3, arg1j3, arg3i3, arg3j3;
   double dsij1, dsij2, force1, force2;
   double t1i, t2i, t3i, t1j, t2j, t3j;
+  double scaleij;
 
   third = 1.0 / 3.0;
   sixth = 1.0 / 6.0;
@@ -59,6 +60,7 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
   for (jn = 0; jn < numneigh; jn++) {
     j = firstneigh[jn];
     eltj = fmap[type[j]];
+    scaleij = scale[type[i]][type[j]];
 
     if (!iszero(scrfcn[fnoffset + jn]) && eltj >= 0) {
 
@@ -69,7 +71,7 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
       rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
       if (rij2 < this->cutforcesq) {
         rij = sqrt(rij2);
-        r = rij;
+        recip = 1.0 / rij;
 
         //     Compute phi and phip
         ind = this->eltind[elti][eltj];
@@ -78,17 +80,16 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
         kk = std::min(kk, this->nrar - 2);
         pp = pp - kk;
         pp = std::min(pp, 1.0);
-        phi = ((this->phirar3[ind][kk] * pp + this->phirar2[ind][kk]) * pp + this->phirar1[ind][kk]) * pp +
-          this->phirar[ind][kk];
+        phi = ((this->phirar3[ind][kk] * pp + this->phirar2[ind][kk]) * pp + this->phirar1[ind][kk]) * pp + this->phirar[ind][kk];
         phip = (this->phirar6[ind][kk] * pp + this->phirar5[ind][kk]) * pp + this->phirar4[ind][kk];
-        recip = 1.0 / r;
 
         if (eflag_either != 0) {
+          double phi_sc = phi * scaleij;
           if (eflag_global != 0)
-            *eng_vdwl = *eng_vdwl + phi * sij;
+            *eng_vdwl = *eng_vdwl + phi_sc * sij;
           if (eflag_atom != 0) {
-            eatom[i] = eatom[i] + 0.5 * phi * sij;
-            eatom[j] = eatom[j] + 0.5 * phi * sij;
+            eatom[i] = eatom[i] + 0.5 * phi_sc * sij;
+            eatom[j] = eatom[j] + 0.5 * phi_sc * sij;
           }
         }
 
@@ -287,8 +288,9 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
         }
 
         //     Compute derivatives of total density wrt rij, sij and rij(3)
-        get_shpfcn(this->lattce_meam[elti][elti], shpi);
-        get_shpfcn(this->lattce_meam[eltj][eltj], shpj);
+        get_shpfcn(this->lattce_meam[elti][elti], this->stheta_meam[elti][elti], this->ctheta_meam[elti][elti], shpi);
+        get_shpfcn(this->lattce_meam[eltj][eltj], this->stheta_meam[elti][elti], this->ctheta_meam[elti][elti], shpj);
+
         drhodr1 = dgamma1[i] * drho0dr1 +
           dgamma2[i] * (dt1dr1 * rho1[i] + t1i * drho1dr1 + dt2dr1 * rho2[i] + t2i * drho2dr1 +
                         dt3dr1 * rho3[i] + t3i * drho3dr1) -
@@ -379,6 +381,13 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
         for (m = 0; m < 3; m++) {
           dUdrijm[m] = frhop[i] * drhodrm1[m] + frhop[j] * drhodrm2[m];
         }
+        if (!isone(scaleij)) {
+          dUdrij *= scaleij;
+          dUdsij *= scaleij;
+          dUdrijm[0] *= scaleij;
+          dUdrijm[1] *= scaleij;
+          dUdrijm[2] *= scaleij;
+        }
 
         //     Add the part of the force due to dUdrij and dUdsij
 
@@ -410,7 +419,7 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
 
         //     Now compute forces on other atoms k due to change in sij
 
-        if (iszero(sij) || iszero(sij - 1.0)) continue; //: cont jn loop
+        if (iszero(sij) || isone(sij)) continue; //: cont jn loop
 
         double dxik(0), dyik(0), dzik(0);
         double dxjk(0), dyjk(0), dzjk(0);
@@ -429,7 +438,7 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
 
             dsij1 = 0.0;
             dsij2 = 0.0;
-            if (!iszero(sij) && !iszero(sij - 1.0)) {
+            if (!iszero(sij) && !isone(sij)) {
               const double rbound = rij2 * this->ebound_meam[elti][eltj];
               delc = Cmax - Cmin;
               dxjk = x[k][0] - x[j][0];
diff --git a/src/USER-MEAMC/meam_funcs.cpp b/src/USER-MEAMC/meam_funcs.cpp
index 312caff686..da984cfeb7 100644
--- a/src/USER-MEAMC/meam_funcs.cpp
+++ b/src/USER-MEAMC/meam_funcs.cpp
@@ -198,7 +198,7 @@ MEAM::erose(const double r, const double re, const double alpha, const double Ec
 // Shape factors for various configurations
 //
 void
-MEAM::get_shpfcn(const lattice_t latt, double (&s)[3])
+MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, double (&s)[3])
 {
   switch (latt) {
     case FCC:
@@ -214,7 +214,9 @@ MEAM::get_shpfcn(const lattice_t latt, double (&s)[3])
       s[1] = 0.0;
       s[2] = 1.0 / 3.0;
       break;
+    case CH4: // CH4 actually needs shape factor for diamond for C, dimer for H
     case DIA:
+    case DIA3:
       s[0] = 0.0;
       s[1] = 0.0;
       s[2] = 32.0 / 9.0;
@@ -222,8 +224,20 @@ MEAM::get_shpfcn(const lattice_t latt, double (&s)[3])
     case DIM:
       s[0] = 1.0;
       s[1] = 2.0 / 3.0;
-      //        s(3) = 1.d0
-      s[2] = 0.40;
+      //        s(3) = 1.d0 // this should be 0.4 unless (1-legendre) is multiplied in the density calc.
+      s[2] = 0.40; // this is (1-legendre) where legendre = 0.6 in dynamo is accounted.
+      break;
+    case LIN: //linear, theta being 180
+      s[0] = 0.0;
+      s[1] = 8.0 / 3.0; // 4*(co**4 + si**4 - 1.0/3.0) in zig become 4*(1-1/3)
+      s[2] = 0.0;
+      break;
+    case ZIG: //zig-zag
+    case TRI: //trimer e.g. H2O
+      s[0] = 4.0*pow(cthe,2);
+      s[1] = 4.0*(pow(cthe,4) + pow(sthe,4) - 1.0/3.0);
+      s[2] = 4.0*(pow(cthe,2) * (3*pow(sthe,4) + pow(cthe,4)));
+      s[2] = s[2] - 0.6*s[0]; //legend in dyn, 0.6 is default value.
       break;
     default:
       s[0] = 0.0;
@@ -232,7 +246,7 @@ MEAM::get_shpfcn(const lattice_t latt, double (&s)[3])
 }
 
 //-----------------------------------------------------------------------------
-// Number of neighbors for the reference structure
+// Number of first neighbors for reference structure
 //
 int
 MEAM::get_Zij(const lattice_t latt)
@@ -244,18 +258,25 @@ MEAM::get_Zij(const lattice_t latt)
       return 8;
     case HCP:
       return 12;
-    case B1:
-      return 6;
     case DIA:
+    case DIA3:
       return 4;
     case DIM:
       return 1;
+    case B1:
+      return 6;
     case C11:
       return 10;
     case L12:
       return 12;
     case B2:
       return 8;
+    case CH4: // DYNAMO currenly implemented this way while it needs two Z values, 4 and 1
+      return 4;
+    case LIN:
+    case ZIG:
+    case TRI:
+      return 2;
       //        call error('Lattice not defined in get_Zij.')
   }
   return 0;
@@ -263,11 +284,13 @@ MEAM::get_Zij(const lattice_t latt)
 
 //-----------------------------------------------------------------------------
 // Number of second neighbors for the reference structure
-//   a = distance ratio R1/R2
-//   S = second neighbor screening function
+//   a = distance ratio R1/R2 (a2nn in dynamo)
+//   numscr = number of atoms that screen the 2NN bond
+//   S = second neighbor screening function (xfac, a part of b2nn in dynamo)
 //
 int
-MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax, double& a, double& S)
+MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax,
+                const double stheta, double& a, double& S)
 {
 
   double C, x, sijk;
@@ -299,7 +322,7 @@ MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax, doubl
     numscr = 2;
     break;
 
-  case DIA:
+  case DIA: // 2NN
     Zij2 = 12;
     a = sqrt(8.0 / 3.0);
     numscr = 1;
@@ -308,12 +331,35 @@ MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax, doubl
     }
     break;
 
+  case DIA3: // 3NN
+    Zij2 = 12;
+    a = sqrt(11.0 / 3.0);
+    numscr = 4;
+    if (cmin < 0.500001) {
+        //          call error('can not do 2NN MEAM for dia')
+    }
+    break;
+
+  case CH4: //does not have 2nn structure so it returns 0
+  case LIN: //line
   case DIM:
     //        this really shouldn't be allowed; make sure screening is zero
     a = 1.0;
     S = 0.0;
     return 0;
 
+  case TRI: //TRI
+    Zij2 = 1;
+    a = 2.0*stheta;
+    numscr=2;
+    break;
+
+  case ZIG: //zig-zag
+    Zij2 = 2;
+    a = 2.0*stheta;
+    numscr=1;
+    break;
+
   case L12:
     Zij2 = 6;
     a = sqrt(2.0);
@@ -335,10 +381,38 @@ MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax, doubl
   }
 
   // Compute screening for each first neighbor
-  C = 4.0 / (a * a) - 1.0;
+  if (latt==DIA3){ // special case for 3NN diamond structure
+	C = 1.0;
+  } else {
+	C = 4.0 / (a * a) - 1.0;
+  }
   x = (C - cmin) / (cmax - cmin);
   sijk = fcut(x);
   // There are numscr first neighbors screening the second neighbors
   S = MathSpecial::powint(sijk, numscr);
   return Zij2;
 }
+
+int
+MEAM::get_Zij2_b2nn(const lattice_t latt, const double cmin, const double cmax, double &S)
+{
+
+  double x, sijk, C;
+  int numscr = 0, Zij2 = 0;
+  switch (latt) {
+  case ZIG: //zig-zag for b11s and b22s term
+  case TRI: //trimer for b11s
+    Zij2 = 2;
+    numscr=1;
+    break;
+  default:
+    // unknown lattic flag in get Zij
+    //        call error('Lattice not defined in get_Zij.')
+    break;
+  }
+  C = 1.0;
+  x = (C - cmin) / (cmax - cmin);
+  sijk = fcut(x);
+  S = MathSpecial::powint(sijk, numscr);
+  return Zij2;
+}
\ No newline at end of file
diff --git a/src/USER-MEAMC/meam_impl.cpp b/src/USER-MEAMC/meam_impl.cpp
index 74e8af1cde..0a0b95e14a 100644
--- a/src/USER-MEAMC/meam_impl.cpp
+++ b/src/USER-MEAMC/meam_impl.cpp
@@ -38,7 +38,7 @@ MEAM::MEAM(Memory* mem)
 
   neltypes = 0;
   for (int i = 0; i < maxelt; i++) {
-    Omega_meam[i] = Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_meam[i] =
+    A_meam[i] = rho0_meam[i] = beta0_meam[i] =
       beta1_meam[i]= beta2_meam[i] = beta3_meam[i] =
       t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] =
       rho_ref_meam[i] = ibar_meam[i] = ielt_meam[i] = 0.0;
diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp
index 37bfce5873..99b330a83a 100644
--- a/src/USER-MEAMC/meam_setup_done.cpp
+++ b/src/USER-MEAMC/meam_setup_done.cpp
@@ -103,6 +103,9 @@ MEAM::alloyparams(void)
         this->alpha_meam[i][j] = this->alpha_meam[j][i];
         this->lattce_meam[i][j] = this->lattce_meam[j][i];
         this->nn2_meam[i][j] = this->nn2_meam[j][i];
+	    // theta for lin,tri,zig references
+        this->stheta_meam[i][j] = this->stheta_meam[j][i];
+        this->ctheta_meam[i][j] = this->ctheta_meam[j][i];
         // If i<j and term is unset, use default values (e.g. mean of i-i and
         // j-j)
       } else if (j > i) {
@@ -161,10 +164,10 @@ void
 MEAM::compute_pair_meam(void)
 {
 
-  double r /*ununsed:, temp*/;
+  double r, b2nn, phi_val;
   int j, a, b, nv2;
   double astar, frac, phizbl;
-  int n, nmax, Z1, Z2;
+  int n, Z1, Z2;
   double arat, rarat, scrn, scrn2;
   double phiaa, phibb /*unused:,phitmp*/;
   double C, s111, s112, s221, S11, S22;
@@ -215,7 +218,7 @@ MEAM::compute_pair_meam(void)
         if (this->nn2_meam[a][b] == 1) {
           Z1 = get_Zij(this->lattce_meam[a][b]);
           Z2 = get_Zij2(this->lattce_meam[a][b], this->Cmin_meam[a][a][b],
-                   this->Cmax_meam[a][a][b], arat, scrn);
+                     this->Cmax_meam[a][a][b], this->stheta_meam[a][b], arat, scrn);
 
           //     The B1, B2,  and L12 cases with NN2 have a trick to them; we need to
           //     compute the contributions from second nearest neighbors, like a-a
@@ -229,35 +232,26 @@ MEAM::compute_pair_meam(void)
             phiaa = phi_meam(rarat, a, a);
             Z1 = get_Zij(this->lattce_meam[a][a]);
             Z2 = get_Zij2(this->lattce_meam[a][a], this->Cmin_meam[a][a][a],
-                     this->Cmax_meam[a][a][a], arat, scrn);
-            nmax = 10;
-            if (scrn > 0.0) {
-              for (n = 1; n <= nmax; n++) {
-                phiaa = phiaa + pow((-Z2 * scrn / Z1), n) * phi_meam(rarat * pow(arat, n), a, a);
-              }
-            }
+                     this->Cmax_meam[a][a][a], this->stheta_meam[a][a], arat, scrn);
+            phiaa+= phi_meam_series(scrn, Z1, Z2, a, a, rarat, arat);
 
             //               phi_bb
             phibb = phi_meam(rarat, b, b);
             Z1 = get_Zij(this->lattce_meam[b][b]);
             Z2 = get_Zij2(this->lattce_meam[b][b], this->Cmin_meam[b][b][b],
-                     this->Cmax_meam[b][b][b], arat, scrn);
-            nmax = 10;
-            if (scrn > 0.0) {
-              for (n = 1; n <= nmax; n++) {
-                phibb = phibb + pow((-Z2 * scrn / Z1), n) * phi_meam(rarat * pow(arat, n), b, b);
-              }
-            }
+                     this->Cmax_meam[b][b][b], this->stheta_meam[b][b], arat, scrn);
+            phibb+= phi_meam_series(scrn, Z1, Z2, b, b, rarat, arat);
 
             if (this->lattce_meam[a][b] == B1 || this->lattce_meam[a][b] == B2 ||
                 this->lattce_meam[a][b] == DIA) {
               //     Add contributions to the B1 or B2 potential
               Z1 = get_Zij(this->lattce_meam[a][b]);
               Z2 = get_Zij2(this->lattce_meam[a][b], this->Cmin_meam[a][a][b],
-                       this->Cmax_meam[a][a][b], arat, scrn);
+                       this->Cmax_meam[a][a][b], this->stheta_meam[a][b],  arat, scrn);
               this->phir[nv2][j] = this->phir[nv2][j] - Z2 * scrn / (2 * Z1) * phiaa;
               Z2 = get_Zij2(this->lattce_meam[a][b], this->Cmin_meam[b][b][a],
-                       this->Cmax_meam[b][b][a], arat, scrn2);
+                       this->Cmax_meam[b][b][a], this->stheta_meam[a][b], arat, scrn2);
+
               this->phir[nv2][j] = this->phir[nv2][j] - Z2 * scrn2 / (2 * Z1) * phibb;
 
             } else if (this->lattce_meam[a][b] == L12) {
@@ -279,11 +273,7 @@ MEAM::compute_pair_meam(void)
             }
 
           } else {
-            nmax = 10;
-            for (n = 1; n <= nmax; n++) {
-              this->phir[nv2][j] =
-                this->phir[nv2][j] + pow((-Z2 * scrn / Z1), n) * phi_meam(r * pow(arat, n), a, b);
-            }
+            this->phir[nv2][j]+= phi_meam_series(scrn, Z1, Z2, a, b, r, arat);
           }
         }
 
@@ -328,11 +318,12 @@ MEAM::phi_meam(double r, int a, int b)
   double rho02, rho12, rho22, rho32;
   double scalfac, phiaa, phibb;
   double Eu;
-  double arat, scrn /*unused:,scrn2*/;
+  double arat, scrn, scrn2;
   int Z12, errorflag;
-  int n, nmax, Z1nn, Z2nn;
+  int n, Z1nn, Z2nn;
   lattice_t latta /*unused:,lattb*/;
   double rho_bkgd1, rho_bkgd2;
+  double b11s, b22s;
 
   double phi_m = 0.0;
 
@@ -341,6 +332,8 @@ MEAM::phi_meam(double r, int a, int b)
 
   // get number of neighbors in the reference structure
   //   Nref[i][j] = # of i's neighbors of type j
+  Z1 = get_Zij(this->lattce_meam[a][a]);
+  Z2 = get_Zij(this->lattce_meam[b][b]);
   Z12 = get_Zij(this->lattce_meam[a][b]);
 
   get_densref(r, a, b, &rho01, &rho11, &rho21, &rho31, &rho02, &rho12, &rho22, &rho32);
@@ -401,19 +394,17 @@ MEAM::phi_meam(double r, int a, int b)
     //     If using mixing rule for t, apply to reference structure; else
     //     use precomputed values
     if (this->mix_ref_t == 1) {
-      Z1 = this->Z_meam[a];
-      Z2 = this->Z_meam[b];
       if (this->ibar_meam[a] <= 0)
         G1 = 1.0;
       else {
-        get_shpfcn(this->lattce_meam[a][a], s1);
+        get_shpfcn(this->lattce_meam[a][a], this->stheta_meam[a][a], this->ctheta_meam[a][a], s1);
         Gam1 = (s1[0] * t11av + s1[1] * t21av + s1[2] * t31av) / (Z1 * Z1);
         G1 = G_gam(Gam1, this->ibar_meam[a], errorflag);
       }
       if (this->ibar_meam[b] <= 0)
         G2 = 1.0;
       else {
-        get_shpfcn(this->lattce_meam[b][b], s2);
+        get_shpfcn(this->lattce_meam[b][b], this->stheta_meam[b][b], this->ctheta_meam[b][b],  s2);
         Gam2 = (s2[0] * t12av + s2[1] * t22av + s2[2] * t32av) / (Z2 * Z2);
         G2 = G_gam(Gam2, this->ibar_meam[b], errorflag);
       }
@@ -439,8 +430,8 @@ MEAM::phi_meam(double r, int a, int b)
       rho_bkgd2 = rho0_2;
     } else {
       if (this->bkgd_dyn == 1) {
-        rho_bkgd1 = this->rho0_meam[a] * this->Z_meam[a];
-        rho_bkgd2 = this->rho0_meam[b] * this->Z_meam[b];
+        rho_bkgd1 = this->rho0_meam[a] * Z1;
+        rho_bkgd2 = this->rho0_meam[b] * Z2;
       } else {
         rho_bkgd1 = this->rho_ref_meam[a];
         rho_bkgd2 = this->rho_ref_meam[b];
@@ -475,20 +466,44 @@ MEAM::phi_meam(double r, int a, int b)
     //       account for second neighbor a-a potential here...
     Z1nn = get_Zij(this->lattce_meam[a][a]);
     Z2nn = get_Zij2(this->lattce_meam[a][a], this->Cmin_meam[a][a][a],
-             this->Cmax_meam[a][a][a], arat, scrn);
-    nmax = 10;
-    if (scrn > 0.0) {
-      for (n = 1; n <= nmax; n++) {
-        phiaa = phiaa + pow((-Z2nn * scrn / Z1nn), n) * phi_meam(r * pow(arat, n), a, a);
-      }
-    }
+             this->Cmax_meam[a][a][a], this->stheta_meam[a][b], arat, scrn);
+
+
+    phiaa += phi_meam_series(scrn, Z1nn, Z2nn, a, a, r, arat);
     phi_m = Eu / 3.0 - F1 / 4.0 - F2 / 12.0 - phiaa;
 
+  } else if (this->lattce_meam[a][b] == CH4) {
+    phi_m = (5 * Eu - F1 - 4*F2)/4;
+
+  } else if (this->lattce_meam[a][b] == ZIG){
+      if (a==b){
+        phi_m = (2 * Eu - F1 - F2) / Z12;
+      } else{
+        Z1 = get_Zij(this->lattce_meam[a][b]);
+        Z2 = get_Zij2_b2nn(this->lattce_meam[a][b], this->Cmin_meam[a][a][b], this->Cmax_meam[a][a][b], scrn);
+        b11s = -Z2/Z1*scrn;
+        Z2 = get_Zij2_b2nn(this->lattce_meam[a][b], this->Cmin_meam[b][b][a], this->Cmax_meam[b][b][a], scrn2);
+        b22s = -Z2/Z1*scrn2;
+
+        phiaa = phi_meam(2.0*this->stheta_meam[a][b]*r, a, a);
+        phibb = phi_meam(2.0*this->stheta_meam[a][b]*r, b, b);
+        phi_m = (2.0*Eu - F1 - F2 + phiaa*b11s + phibb*b22s) / Z12;
+      }
+
+  } else if (this->lattce_meam[a][b] == TRI) {
+      if (a==b){
+        phi_m = (3.0*Eu - 2.0*F1 - F2) / Z12;
+     } else {
+        Z1 = get_Zij(this->lattce_meam[a][b]);
+        Z2 = get_Zij2_b2nn(this->lattce_meam[a][b], this->Cmin_meam[a][a][b], this->Cmax_meam[a][a][b], scrn);
+        b11s = -Z2/Z1*scrn;
+        phiaa = phi_meam(2.0*this->stheta_meam[a][b]*r, a, a);
+        phi_m = (3.0*Eu - 2.0*F1 - F2 + phiaa*b11s) / Z12;
+      }
+
   } else {
-    //
     // potential is computed from Rose function and embedding energy
     phi_m = (2 * Eu - F1 - F2) / Z12;
-    //
   }
 
   // if r = 0, just return 0
@@ -499,6 +514,31 @@ MEAM::phi_meam(double r, int a, int b)
   return phi_m;
 }
 
+//----------------------------------------------------------------------c
+// Compute 2NN series terms for phi
+//   To avoid nan values of phir due to rapid decrease of b2nn^n or/and
+//   argument of phi_meam, i.e. r*arat^n, in some cases (3NN dia with low Cmin value)
+//
+const double
+MEAM::phi_meam_series(const double scrn, const int Z1, const int Z2, const int a, const int b, const double r, const double arat)
+{
+  double phi_sum = 0.0;
+  double b2nn, phi_val;
+  if (scrn > 0.0) {
+    b2nn = -Z2*scrn/Z1;
+    for (int n = 1; n <= 10; n++) {
+      phi_val = MathSpecial::powint(b2nn,n) * phi_meam(r * MathSpecial::powint(arat, n), a, b);
+      if (iszero(phi_val)) {
+        // once either term becomes zero at some point, all folliwng will also be zero
+        // necessary to avoid numerical error (nan or infty) due to exponential decay in phi_meam
+        break;
+      }
+      phi_sum += phi_val;
+    }
+  }
+  return phi_sum;
+}
+
 //----------------------------------------------------------------------c
 // Compute background density for reference structure of each element
 void
@@ -510,11 +550,11 @@ MEAM::compute_reference_density(void)
 
   // loop over element types
   for (a = 0; a < this->neltypes; a++) {
-    Z = (int)this->Z_meam[a];
+    Z = get_Zij(this->lattce_meam[a][a]);
     if (this->ibar_meam[a] <= 0)
       Gbar = 1.0;
     else {
-      get_shpfcn(this->lattce_meam[a][a], shp);
+      get_shpfcn(this->lattce_meam[a][a], this->stheta_meam[a][a], this->ctheta_meam[a][a], shp);
       gam = (this->t1_meam[a] * shp[0] + this->t2_meam[a] * shp[1] + this->t3_meam[a] * shp[2]) / (Z * Z);
       Gbar = G_gam(gam, this->ibar_meam[a], errorflag);
     }
@@ -529,7 +569,7 @@ MEAM::compute_reference_density(void)
     //     screening)
     if (this->nn2_meam[a][a] == 1) {
       Z2 = get_Zij2(this->lattce_meam[a][a], this->Cmin_meam[a][a][a],
-               this->Cmax_meam[a][a][a], arat, scrn);
+               this->Cmax_meam[a][a][a], this->stheta_meam[a][a], arat, scrn);
       rho0_2nn = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * (arat - 1));
       rho0 = rho0 + Z2 * rho0_2nn * scrn;
     }
@@ -555,30 +595,43 @@ MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, dou
     *t12av = t12;
     *t22av = t22;
     *t32av = t32;
-  } else if (latt == FCC || latt == BCC || latt == DIA || latt == HCP || latt == B1 || latt == DIM || latt == B2) {
-    //     all neighbors are of the opposite type
-    *t11av = t12;
-    *t21av = t22;
-    *t31av = t32;
-    *t12av = t11;
-    *t22av = t21;
-    *t32av = t31;
-  } else {
-    a1 = r / this->re_meam[a][a] - 1.0;
-    a2 = r / this->re_meam[b][b] - 1.0;
-    rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
-    rhoa02 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
-    if (latt == L12) {
-      rho01 = 8 * rhoa01 + 4 * rhoa02;
-      *t11av = (8 * t11 * rhoa01 + 4 * t12 * rhoa02) / rho01;
+  } else switch (latt)  {
+    case FCC:
+    case BCC:
+    case DIA:
+    case DIA3:
+    case HCP:
+    case B1:
+    case DIM:
+    case B2:
+    case CH4:
+    case LIN:
+    case ZIG:
+    case TRI:
+      //     all neighbors are of the opposite type
+      *t11av = t12;
+      *t21av = t22;
+      *t31av = t32;
       *t12av = t11;
-      *t21av = (8 * t21 * rhoa01 + 4 * t22 * rhoa02) / rho01;
       *t22av = t21;
-      *t31av = (8 * t31 * rhoa01 + 4 * t32 * rhoa02) / rho01;
       *t32av = t31;
-    } else {
-      //      call error('Lattice not defined in get_tavref.')
-    }
+      break;
+    default:
+      a1 = r / this->re_meam[a][a] - 1.0;
+      a2 = r / this->re_meam[b][b] - 1.0;
+      rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
+      rhoa02 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
+      if (latt == L12) {
+        rho01 = 8 * rhoa01 + 4 * rhoa02;
+        *t11av = (8 * t11 * rhoa01 + 4 * t12 * rhoa02) / rho01;
+        *t12av = t11;
+        *t21av = (8 * t21 * rhoa01 + 4 * t22 * rhoa02) / rho01;
+        *t22av = t21;
+        *t31av = (8 * t31 * rhoa01 + 4 * t32 * rhoa02) / rho01;
+        *t32av = t31;
+      } else {
+        //      call error('Lattice not defined in get_tavref.')
+      }
   }
 }
 
@@ -600,7 +653,7 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
   double a1, a2;
   double s[3];
   lattice_t lat;
-  int Zij2nn;
+  int Zij,Zij2nn;
   double rhoa01nn, rhoa02nn;
   double rhoa01, rhoa11, rhoa21, rhoa31;
   double rhoa02, rhoa12, rhoa22, rhoa32;
@@ -621,6 +674,8 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
 
   lat = this->lattce_meam[a][b];
 
+  Zij = get_Zij(lat);
+
   *rho11 = 0.0;
   *rho21 = 0.0;
   *rho31 = 0.0;
@@ -628,64 +683,133 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
   *rho22 = 0.0;
   *rho32 = 0.0;
 
-  if (lat == FCC) {
-    *rho01 = 12.0 * rhoa02;
-    *rho02 = 12.0 * rhoa01;
-  } else if (lat == BCC) {
-    *rho01 = 8.0 * rhoa02;
-    *rho02 = 8.0 * rhoa01;
-  } else if (lat == B1) {
-    *rho01 = 6.0 * rhoa02;
-    *rho02 = 6.0 * rhoa01;
-  } else if (lat == DIA) {
-    *rho01 = 4.0 * rhoa02;
-    *rho02 = 4.0 * rhoa01;
-    *rho31 = 32.0 / 9.0 * rhoa32 * rhoa32;
-    *rho32 = 32.0 / 9.0 * rhoa31 * rhoa31;
-  } else if (lat == HCP) {
-    *rho01 = 12 * rhoa02;
-    *rho02 = 12 * rhoa01;
-    *rho31 = 1.0 / 3.0 * rhoa32 * rhoa32;
-    *rho32 = 1.0 / 3.0 * rhoa31 * rhoa31;
-  } else if (lat == DIM) {
-    get_shpfcn(DIM, s);
-    *rho01 = rhoa02;
-    *rho02 = rhoa01;
-    *rho11 = s[0] * rhoa12 * rhoa12;
-    *rho12 = s[0] * rhoa11 * rhoa11;
-    *rho21 = s[1] * rhoa22 * rhoa22;
-    *rho22 = s[1] * rhoa21 * rhoa21;
-    *rho31 = s[2] * rhoa32 * rhoa32;
-    *rho32 = s[2] * rhoa31 * rhoa31;
-  } else if (lat == C11) {
-    *rho01 = rhoa01;
-    *rho02 = rhoa02;
-    *rho11 = rhoa11;
-    *rho12 = rhoa12;
-    *rho21 = rhoa21;
-    *rho22 = rhoa22;
-    *rho31 = rhoa31;
-    *rho32 = rhoa32;
-  } else if (lat == L12) {
-    *rho01 = 8 * rhoa01 + 4 * rhoa02;
-    *rho02 = 12 * rhoa01;
-    if (this->ialloy == 1) {
-      *rho21 = 8. / 3. * MathSpecial::square(rhoa21 * this->t2_meam[a] - rhoa22 * this->t2_meam[b]);
-      denom = 8 * rhoa01 * MathSpecial::square(this->t2_meam[a]) + 4 * rhoa02 * MathSpecial::square(this->t2_meam[b]);
-      if (denom > 0.)
-        *rho21 = *rho21 / denom * *rho01;
-    } else
-      *rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
-  } else if (lat == B2) {
-    *rho01 = 8.0 * rhoa02;
-    *rho02 = 8.0 * rhoa01;
-  } else {
+  switch (lat) {
+    case FCC:
+      *rho01 = 12.0 * rhoa02;
+      *rho02 = 12.0 * rhoa01;
+      break;
+    case BCC:
+      *rho01 = 8.0 * rhoa02;
+      *rho02 = 8.0 * rhoa01;
+      break;
+    case B1:
+      *rho01 = 6.0 * rhoa02;
+      *rho02 = 6.0 * rhoa01;
+      break;
+    case DIA:
+    case DIA3:
+      *rho01 = 4.0 * rhoa02;
+      *rho02 = 4.0 * rhoa01;
+      *rho31 = 32.0 / 9.0 * rhoa32 * rhoa32;
+      *rho32 = 32.0 / 9.0 * rhoa31 * rhoa31;
+      break;
+    case HCP:
+      *rho01 = 12 * rhoa02;
+      *rho02 = 12 * rhoa01;
+      *rho31 = 1.0 / 3.0 * rhoa32 * rhoa32;
+      *rho32 = 1.0 / 3.0 * rhoa31 * rhoa31;
+      break;
+    case DIM:
+      get_shpfcn(DIM, 0, 0, s);
+      *rho01 = rhoa02;
+      *rho02 = rhoa01;
+      *rho11 = s[0] * rhoa12 * rhoa12;
+      *rho12 = s[0] * rhoa11 * rhoa11;
+      *rho21 = s[1] * rhoa22 * rhoa22;
+      *rho22 = s[1] * rhoa21 * rhoa21;
+      *rho31 = s[2] * rhoa32 * rhoa32;
+      *rho32 = s[2] * rhoa31 * rhoa31;
+      break;
+    case C11:
+      *rho01 = rhoa01;
+      *rho02 = rhoa02;
+      *rho11 = rhoa11;
+      *rho12 = rhoa12;
+      *rho21 = rhoa21;
+      *rho22 = rhoa22;
+      *rho31 = rhoa31;
+      *rho32 = rhoa32;
+      break;
+    case L12:
+      *rho01 = 8 * rhoa01 + 4 * rhoa02;
+      *rho02 = 12 * rhoa01;
+      if (this->ialloy == 1) {
+        *rho21 = 8. / 3. * MathSpecial::square(rhoa21 * this->t2_meam[a] - rhoa22 * this->t2_meam[b]);
+        denom = 8 * rhoa01 * MathSpecial::square(this->t2_meam[a]) + 4 * rhoa02 * MathSpecial::square(this->t2_meam[b]);
+        if (denom > 0.)
+          *rho21 = *rho21 / denom * *rho01;
+      } else
+        *rho21 = 8. / 3. * (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
+      break;
+    case B2:
+      *rho01 = 8.0 * rhoa02;
+      *rho02 = 8.0 * rhoa01;
+      break;
+    case CH4:
+      *rho01 = 4.0 * rhoa02; //in assumption that 'a' represent carbon
+      *rho02 = rhoa01;	//in assumption that 'b' represent hydrogen
+
+      get_shpfcn(DIM, 0, 0, s);	//H
+      *rho12 = s[0] * rhoa11 * rhoa11;
+      *rho22 = s[1] * rhoa21 * rhoa21;
+      *rho32 = s[2] * rhoa31 * rhoa31;
+
+      get_shpfcn(CH4, 0, 0, s); //C
+      *rho11 = s[0] * rhoa12 * rhoa12;
+      *rho21 = s[1] * rhoa22 * rhoa22;
+      *rho31 = s[2] * rhoa32 * rhoa32;
+      break;
+    case LIN:
+      *rho01 = rhoa02*Zij;
+      *rho02 = rhoa01*Zij;
+
+      get_shpfcn(LIN, this->stheta_meam[a][b], this->ctheta_meam[a][b], s);
+      *rho12 = s[0] * rhoa11 * rhoa11;
+      *rho22 = s[1] * rhoa21 * rhoa21;
+      *rho32 = s[2] * rhoa31 * rhoa31;
+      *rho11 = s[0] * rhoa12 * rhoa12;
+      *rho21 = s[1] * rhoa22 * rhoa22;
+      *rho31 = s[2] * rhoa32 * rhoa32;
+      break;
+    case ZIG:
+      *rho01 = rhoa02*Zij;
+      *rho02 = rhoa01*Zij;
+
+      get_shpfcn(ZIG, this->stheta_meam[a][b], this->ctheta_meam[a][b], s);
+      *rho12 = s[0] * rhoa11 * rhoa11;
+      *rho22 = s[1] * rhoa21 * rhoa21;
+      *rho32 = s[2] * rhoa31 * rhoa31;
+      *rho11 = s[0] * rhoa12 * rhoa12;
+      *rho21 = s[1] * rhoa22 * rhoa22;
+      *rho31 = s[2] * rhoa32 * rhoa32;
+      break;
+    case TRI:
+      *rho01 = rhoa02;
+      *rho02 = rhoa01*Zij;
+
+      get_shpfcn(TRI, this->stheta_meam[a][b], this->ctheta_meam[a][b], s);
+      *rho12 = s[0] * rhoa11 * rhoa11;
+      *rho22 = s[1] * rhoa21 * rhoa21;
+      *rho32 = s[2] * rhoa31 * rhoa31;
+      s[0] = 1.0;
+      s[1] = 2.0/3.0;
+      s[2] = 1.0 - 0.6*s[0];
+
+      *rho11 = s[0] * rhoa12 * rhoa12;
+      *rho21 = s[1] * rhoa22 * rhoa22;
+      *rho31 = s[2] * rhoa32 * rhoa32;
+      break;
+
+
+    // default:
     //        call error('Lattice not defined in get_densref.')
   }
 
   if (this->nn2_meam[a][b] == 1) {
 
-    Zij2nn = get_Zij2(lat, this->Cmin_meam[a][a][b], this->Cmax_meam[a][a][b], arat, scrn);
+
+    Zij2nn = get_Zij2(lat, this->Cmin_meam[a][a][b], this->Cmax_meam[a][a][b],
+                      this->stheta_meam[a][b], arat, scrn);
 
     a1 = arat * r / this->re_meam[a][a] - 1.0;
     a2 = arat * r / this->re_meam[b][b] - 1.0;
@@ -712,7 +836,8 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
       *rho01 = *rho01 + Zij2nn * scrn * rhoa01nn;
 
       //     Assume Zij2nn and arat don't depend on order, but scrn might
-      Zij2nn = get_Zij2(lat, this->Cmin_meam[b][b][a], this->Cmax_meam[b][b][a], arat, scrn);
+      Zij2nn = get_Zij2(lat, this->Cmin_meam[b][b][a], this->Cmax_meam[b][b][a],
+                        this->stheta_meam[a][b], arat, scrn);
       *rho02 = *rho02 + Zij2nn * scrn * rhoa02nn;
     }
   }
diff --git a/src/USER-MEAMC/meam_setup_global.cpp b/src/USER-MEAMC/meam_setup_global.cpp
index b66aafa06c..ac5718914c 100644
--- a/src/USER-MEAMC/meam_setup_global.cpp
+++ b/src/USER-MEAMC/meam_setup_global.cpp
@@ -18,7 +18,7 @@ static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) {
 }
 
 void
-MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* /*atwt*/, double* alpha,
+MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt*/, double* alpha,
                         double* b0, double* b1, double* b2, double* b3, double* alat, double* esub,
                         double* asub, double* t0, double* t1, double* t2, double* t3, double* rozero,
                         int* ibar)
@@ -32,7 +32,6 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, doub
   for (i = 0; i < nelt; i++) {
     this->lattce_meam[i][i] = lat[i];
 
-    this->Z_meam[i] = z[i];
     this->ielt_meam[i] = ielement[i];
     this->alpha_meam[i][i] = alpha[i];
     this->beta0_meam[i] = b0[i];
@@ -49,17 +48,26 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, doub
     this->rho0_meam[i] = rozero[i];
     this->ibar_meam[i] = ibar[i];
 
-    if (this->lattce_meam[i][i] == FCC)
-      this->re_meam[i][i] = tmplat[i] / sqrt(2.0);
-    else if (this->lattce_meam[i][i] == BCC)
-      this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 2.0;
-    else if (this->lattce_meam[i][i] == HCP)
-      this->re_meam[i][i] = tmplat[i];
-    else if (this->lattce_meam[i][i] == DIM)
-      this->re_meam[i][i] = tmplat[i];
-    else if (this->lattce_meam[i][i] == DIA)
-      this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 4.0;
-    else {
+    switch(this->lattce_meam[i][i]) {
+      case FCC:
+        this->re_meam[i][i] = tmplat[i] / sqrt(2.0);
+        break;
+      case BCC:
+        this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 2.0;
+        break;
+      case HCP:
+      case DIM:
+      case CH4:
+      case LIN:
+      case ZIG:
+      case TRI:
+        this->re_meam[i][i] = tmplat[i];
+        break;
+      case DIA:
+      case DIA3:
+        this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 4.0;
+        break;
+      //default:
       //           error
     }
   }
@@ -82,4 +90,7 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, doub
   this->emb_lin_neg = 0;
   this->bkgd_dyn = 0;
   this->erose_form = 0;
+  // for trimer, zigzag, line refernece structure, sungkwang
+  setall2d(this->stheta_meam, 1.0); // stheta = sin(theta/2*pi/180) where theta is 180, so 1.0
+  setall2d(this->ctheta_meam, 0.0); // stheta = cos(theta/2*pi/180) where theta is 180, so 0
 }
diff --git a/src/USER-MEAMC/meam_setup_param.cpp b/src/USER-MEAMC/meam_setup_param.cpp
index 585b5b5712..70d8b63598 100644
--- a/src/USER-MEAMC/meam_setup_param.cpp
+++ b/src/USER-MEAMC/meam_setup_param.cpp
@@ -1,6 +1,7 @@
 #include "meam.h"
 #include <algorithm>
 using namespace LAMMPS_NS;
+using namespace MathConst;
 
 //
 //     do a sanity check on index parameters
@@ -46,6 +47,8 @@ MEAM::meam_checkindex(int num, int lim, int nidx, int* idx /*idx(3)*/, int* ierr
 //     18 = zbl_meam
 //     19 = emb_lin_neg
 //     20 = bkgd_dyn
+//     21 = theta
+
 
 void
 MEAM::meam_setup_param(int which, double value, int nindex, int* index /*index(3)*/, int* errorflag)
@@ -203,6 +206,20 @@ MEAM::meam_setup_param(int which, double value, int nindex, int* index /*index(3
       this->bkgd_dyn = (int)value;
       break;
 
+    //     21 = theta
+    // see alloyparams(void) in meam_setup_done.cpp
+    case 21:
+      // const double PI = 3.141592653589793238463;
+      meam_checkindex(2, neltypes, nindex, index, errorflag);
+      if (*errorflag != 0)
+        return;
+      i1 = std::min(index[0], index[1]);
+      i2 = std::max(index[0], index[1]);
+      // we don't use theta, instead stheta and ctheta
+      this->stheta_meam[i1][i2] = sin(value/2*MY_PI/180.0);
+      this->ctheta_meam[i1][i2] = cos(value/2*MY_PI/180.0);
+      break;
+
     default:
       *errorflag = 1;
   }
diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp
index a9034a1af3..3d7d0b2a17 100644
--- a/src/USER-MEAMC/pair_meamc.cpp
+++ b/src/USER-MEAMC/pair_meamc.cpp
@@ -33,13 +33,13 @@ using namespace LAMMPS_NS;
 
 #define MAXLINE 1024
 
-static const int nkeywords = 21;
+static const int nkeywords = 22;
 static const char *keywords[] = {
   "Ec","alpha","rho0","delta","lattce",
   "attrac","repuls","nn2","Cmin","Cmax","rc","delr",
   "augt1","gsmooth_factor","re","ialloy",
   "mixture_ref_t","erose_form","zbl",
-  "emb_lin_neg","bkgd_dyn"};
+  "emb_lin_neg","bkgd_dyn", "theta"};
 
 /* ---------------------------------------------------------------------- */
 
@@ -56,6 +56,7 @@ PairMEAMC::PairMEAMC(LAMMPS *lmp) : Pair(lmp)
   elements = NULL;
   mass = NULL;
   meam_inst = new MEAM(memory);
+  scale = NULL;
 
   // set comm size needed by this Pair
 
@@ -79,6 +80,7 @@ PairMEAMC::~PairMEAMC()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
+    memory->destroy(scale);
     delete [] map;
   }
 }
@@ -143,7 +145,7 @@ void PairMEAMC::compute(int eflag, int vflag)
   comm->reverse_comm_pair(this);
 
   meam_inst->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom,
-                   &eng_vdwl,eatom,ntype,type,map,errorflag);
+                   &eng_vdwl,eatom,ntype,type,map,scale,errorflag);
   if (errorflag) {
     char str[128];
     sprintf(str,"MEAM library error %d",errorflag);
@@ -164,7 +166,7 @@ void PairMEAMC::compute(int eflag, int vflag)
   for (ii = 0; ii < inum_half; ii++) {
     i = ilist_half[ii];
     meam_inst->meam_force(i,eflag_either,eflag_global,eflag_atom,
-                vflag_atom,&eng_vdwl,eatom,ntype,type,map,x,
+                vflag_atom,&eng_vdwl,eatom,ntype,type,map,scale,x,
                 numneigh_half[i],firstneigh_half[i],
                 numneigh_full[i],firstneigh_full[i],
                 offset,f,vptr);
@@ -183,6 +185,7 @@ void PairMEAMC::allocate()
 
   memory->create(setflag,n+1,n+1,"pair:setflag");
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(scale,n+1,n+1,"pair:scale");
 
   map = new int[n+1];
 }
@@ -267,13 +270,16 @@ void PairMEAMC::coeff(int narg, char **arg)
   // set mass for i,i in atom class
 
   int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
+  for (int i = 1; i <= n; i++) {
+    for (int j = i; j <= n; j++) {
       if (map[i] >= 0 && map[j] >= 0) {
         setflag[i][j] = 1;
         if (i == j) atom->set_mass(FLERR,i,mass[map[i]]);
         count++;
       }
+      scale[i][j] = 1.0;
+    }
+  }
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
@@ -312,8 +318,10 @@ void PairMEAMC::init_list(int id, NeighList *ptr)
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairMEAMC::init_one(int /*i*/, int /*j*/)
+double PairMEAMC::init_one(int i, int j)
 {
+  if (setflag[i][j] == 0) scale[i][j] = 1.0;
+  scale[j][i] = scale[i][j];
   return cutmax;
 }
 
@@ -431,12 +439,8 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
 
     // map lat string to an integer
 
-    if (strcmp(words[1],"fcc") == 0) lat[i] = FCC;
-    else if (strcmp(words[1],"bcc") == 0) lat[i] = BCC;
-    else if (strcmp(words[1],"hcp") == 0) lat[i] = HCP;
-    else if (strcmp(words[1],"dim") == 0) lat[i] = DIM;
-    else if (strcmp(words[1],"dia") == 0) lat[i] = DIA;
-    else error->all(FLERR,"Unrecognized lattice type in MEAM file 1");
+    if (!MEAM::str_to_lat(words[1], true, lat[i]))
+      error->all(FLERR,"Unrecognized lattice type in MEAM file 1");
 
     // store parameters
 
@@ -458,8 +462,12 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
     rozero[i] = atof(words[17]);
     ibar[i] = atoi(words[18]);
 
-    if (!iszero(t0[i]-1.0))
-      error->all(FLERR,"Unsupported parameter in MEAM potential file");
+    if (!isone(t0[i]))
+      error->all(FLERR,"Unsupported parameter in MEAM potential file: t0!=1");
+
+    // z given is ignored: if this is mismatched, we definitely won't do what the user said -> fatal error
+    if (z[i] != MEAM::get_Zij(lat[i]))
+      error->all(FLERR,"Mismatched parameter in MEAM potential file: z!=lat");
 
     nset++;
   }
@@ -471,7 +479,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
 
   // pass element parameters to MEAM package
 
-  meam_inst->meam_setup_global(nelements,lat,z,ielement,atwt,alpha,b0,b1,b2,b3,
+  meam_inst->meam_setup_global(nelements,lat,ielement,atwt,alpha,b0,b1,b2,b3,
                        alat,esub,asub,t0,t1,t2,t3,rozero,ibar);
 
   // set element masses
@@ -523,6 +531,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
 
   int which;
   double value;
+  lattice_t latt;
   int nindex,index[3];
   int maxparams = 6;
   char **params = new char*[maxparams];
@@ -571,16 +580,9 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
     // map lattce_meam value to an integer
 
     if (which == 4) {
-      if (strcmp(params[nparams-1],"fcc") == 0) value = FCC;
-      else if (strcmp(params[nparams-1],"bcc") == 0) value = BCC;
-      else if (strcmp(params[nparams-1],"hcp") == 0) value = HCP;
-      else if (strcmp(params[nparams-1],"dim") == 0) value = DIM;
-      else if (strcmp(params[nparams-1],"dia") == 0) value = DIA;
-      else if (strcmp(params[nparams-1],"b1")  == 0) value = B1;
-      else if (strcmp(params[nparams-1],"c11") == 0) value = C11;
-      else if (strcmp(params[nparams-1],"l12") == 0) value = L12;
-      else if (strcmp(params[nparams-1],"b2")  == 0) value = B2;
-      else error->all(FLERR,"Unrecognized lattice type in MEAM file 2");
+      if (!MEAM::str_to_lat(params[nparams-1], false, latt))
+        error->all(FLERR,"Unrecognized lattice type in MEAM file 2");
+      value = latt;
     }
     else value = atof(params[nparams-1]);
 
@@ -783,3 +785,12 @@ void PairMEAMC::neigh_strip(int inum, int *ilist,
     for (j = 0; j < jnum; j++) jlist[j] &= NEIGHMASK;
   }
 }
+
+/* ---------------------------------------------------------------------- */
+
+void *PairMEAMC::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"scale") == 0) return (void *) scale;
+  return NULL;
+}
diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h
index 31dd8ba022..102985f0ca 100644
--- a/src/USER-MEAMC/pair_meamc.h
+++ b/src/USER-MEAMC/pair_meamc.h
@@ -35,6 +35,7 @@ class PairMEAMC : public Pair {
   void init_style();
   void init_list(int, class NeighList *);
   double init_one(int, int);
+  virtual void *extract(const char *, int &);
 
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
@@ -50,6 +51,7 @@ class PairMEAMC : public Pair {
   double *mass;                 // mass of each element
 
   int *map;                     // mapping from atom types (1-indexed) to elements (1-indexed)
+  double **scale;               // scaling factor for adapt
 
   void allocate();
   void read_files(char *, char *);
diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp
index 33aab5b4ad..2995a596a5 100644
--- a/src/USER-MISC/fix_bond_react.cpp
+++ b/src/USER-MISC/fix_bond_react.cpp
@@ -36,6 +36,7 @@ Contributing Author: Jacob Gissinger (jacob.gissinger@colorado.edu)
 #include "group.h"
 #include "citeme.h"
 #include "math_const.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "error.h"
 
@@ -297,6 +298,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms");
   memory->create(custom_edges,max_natoms,nreacts,"bond/react:custom_edges");
   memory->create(delete_atoms,max_natoms,nreacts,"bond/react:delete_atoms");
+  memory->create(chiral_atoms,max_natoms,6,nreacts,"bond/react:chiral_atoms");
 
   for (int j = 0; j < nreacts; j++)
     for (int i = 0; i < max_natoms; i++) {
@@ -304,6 +306,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
       if (update_edges_flag[j] == 1) custom_edges[i][j] = 1;
       else custom_edges[i][j] = 0;
       delete_atoms[i][j] = 0;
+      for (int k = 0; k < 6; k++) {
+        chiral_atoms[i][k][j] = 0;
+      }
     }
 
   // read all map files afterward
@@ -430,6 +435,7 @@ FixBondReact::~FixBondReact()
   memory->destroy(landlocked_atoms);
   memory->destroy(custom_edges);
   memory->destroy(delete_atoms);
+  memory->destroy(chiral_atoms);
 
   memory->destroy(nevery);
   memory->destroy(cutsq);
@@ -1675,6 +1681,7 @@ int FixBondReact::check_constraints()
         delx1 = x[atom1][0] - x[atom2][0];
         dely1 = x[atom1][1] - x[atom2][1];
         delz1 = x[atom1][2] - x[atom2][2];
+        domain->minimum_image(delx1,dely1,delz1); // ghost location fix
         rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
         r1 = sqrt(rsq1);
 
@@ -1682,6 +1689,7 @@ int FixBondReact::check_constraints()
         delx2 = x[atom3][0] - x[atom2][0];
         dely2 = x[atom3][1] - x[atom2][1];
         delz2 = x[atom3][2] - x[atom2][2];
+        domain->minimum_image(delx2,dely2,delz2); // ghost location fix
         rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
         r2 = sqrt(rsq2);
 
@@ -1699,6 +1707,30 @@ int FixBondReact::check_constraints()
       }
     }
   }
+
+  // let's also check chirality within 'check_constraint'
+  for (int i = 0; i < onemol->natoms; i++) {
+    if (chiral_atoms[i][0][rxnID] == 1) {
+      double my4coords[12];
+      // already ensured, by transitive property, that chiral simulation atom has four neighs
+      for (int j = 0; j < 4; j++) {
+        atom1 = atom->map(glove[i][1]);
+        // loop over known types involved in chiral center
+        for (int jj = 0; jj < 4; jj++) {
+          if (atom->type[atom->map(xspecial[atom1][j])] == chiral_atoms[i][jj+2][rxnID]) {
+            atom2 = atom->map(xspecial[atom1][j]);
+            atom2 = domain->closest_image(atom1,atom2);
+            for (int k = 0; k < 3; k++) {
+              my4coords[3*jj+k] = x[atom2][k];
+            }
+            break;
+          }
+        }
+      }
+      if (get_chirality(my4coords) != chiral_atoms[i][1][rxnID]) return 0;
+    }
+  }
+
   return 1;
 }
 
@@ -1739,6 +1771,33 @@ double FixBondReact::get_temperature()
   return t;
 }
 
+/* ----------------------------------------------------------------------
+return handedness (1 or -1) of a chiral center, given ordered set of coordinates
+------------------------------------------------------------------------- */
+
+int FixBondReact::get_chirality(double four_coords[12])
+{
+  // define oriented plane with first three coordinates
+  double vec1[3],vec2[3],vec3[3],vec4[3],mean3[3],dot;
+
+  for (int i = 0; i < 3; i++) {
+    vec1[i] = four_coords[i]-four_coords[i+3];
+    vec2[i] = four_coords[i+3]-four_coords[i+6];
+  }
+
+  MathExtra::cross3(vec1,vec2,vec3);
+
+  for (int i = 0; i < 3; i++) {
+    mean3[i] = (four_coords[i] + four_coords[i+3] +
+                                 four_coords[i+6])/3;
+    vec4[i] = four_coords[i+9] - mean3[i];
+  }
+
+  dot = MathExtra::dot3(vec3,vec4);
+  dot = dot/fabs(dot);
+  return (int) dot;
+}
+
 /* ----------------------------------------------------------------------
   Get xspecials for current molecule templates
 ------------------------------------------------------------------------- */
@@ -2867,6 +2926,7 @@ void FixBondReact::read(int myrxn)
     }
     else if (strstr(line,"customIDs")) sscanf(line,"%d",&ncustom);
     else if (strstr(line,"deleteIDs")) sscanf(line,"%d",&ndelete);
+    else if (strstr(line,"chiralIDs")) sscanf(line,"%d",&nchiral);
     else if (strstr(line,"constraints")) {
       sscanf(line,"%d",&nconstr);
       memory->grow(constraints,nconstraints+nconstr,MAXCONARGS,"bond/react:constraints");
@@ -2898,6 +2958,8 @@ void FixBondReact::read(int myrxn)
       CustomEdges(line, myrxn);
     } else if (strcmp(keyword,"DeleteIDs") == 0) {
       DeleteAtoms(line, myrxn);
+    } else if (strcmp(keyword,"ChiralIDs") == 0) {
+      ChiralCenters(line, myrxn);
     } else if (strcmp(keyword,"Constraints") == 0) {
       Constraints(line, myrxn);
     } else error->one(FLERR,"Bond/react: Unknown section in map file");
@@ -2975,6 +3037,37 @@ void FixBondReact::DeleteAtoms(char *line, int myrxn)
   }
 }
 
+void FixBondReact::ChiralCenters(char *line, int myrxn)
+{
+  int tmp;
+  for (int i = 0; i < nchiral; i++) {
+    readline(line);
+    sscanf(line,"%d",&tmp);
+    chiral_atoms[tmp-1][0][myrxn] = 1;
+    if (onemol->xflag == 0)
+      error->one(FLERR,"Bond/react: Molecule template 'Coords' section required for chiralIDs keyword");
+    if ((int) onemol_nxspecial[tmp-1][0] != 4)
+      error->one(FLERR,"Bond/react: Chiral atoms must have exactly four first neighbors");
+    for (int j = 0; j < 4; j++) {
+      for (int k = j+1; k < 4; k++) {
+        if (onemol->type[onemol_xspecial[tmp-1][j]-1] ==
+            onemol->type[onemol_xspecial[tmp-1][k]-1])
+          error->one(FLERR,"Bond/react: First neighbors of chiral atoms must be of mutually different types");
+      }
+    }
+    // record order of atom types, and coords
+    double my4coords[12];
+    for (int j = 0; j < 4; j++) {
+      chiral_atoms[tmp-1][j+2][myrxn] = onemol->type[onemol_xspecial[tmp-1][j]-1];
+      for (int k = 0; k < 3; k++) {
+        my4coords[3*j+k] = onemol->x[onemol_xspecial[tmp-1][j]-1][k];
+      }
+    }
+    // get orientation
+    chiral_atoms[tmp-1][1][myrxn] = get_chirality(my4coords);
+  }
+}
+
 void FixBondReact::Constraints(char *line, int myrxn)
 {
   double tmp[MAXCONARGS];
diff --git a/src/USER-MISC/fix_bond_react.h b/src/USER-MISC/fix_bond_react.h
index f59e051ed1..a5bf2bc587 100644
--- a/src/USER-MISC/fix_bond_react.h
+++ b/src/USER-MISC/fix_bond_react.h
@@ -110,7 +110,7 @@ class FixBondReact : public Fix {
 
   int *ibonding,*jbonding;
   int *closeneigh; // indicates if bonding atoms of a rxn are 1-2, 1-3, or 1-4 neighbors
-  int nedge,nequivalent,ncustom,ndelete,nconstr; // # edge, equivalent, custom atoms in mapping file
+  int nedge,nequivalent,ncustom,ndelete,nchiral,nconstr; // # edge, equivalent, custom atoms in mapping file
   int attempted_rxn; // there was an attempt!
   int *local_rxn_count;
   int *ghostly_rxn_count;
@@ -126,6 +126,7 @@ class FixBondReact : public Fix {
   int **landlocked_atoms; // all atoms at least three bonds away from edge atoms
   int **custom_edges; // atoms in molecule templates with incorrect valences
   int **delete_atoms; // atoms in pre-reacted templates to delete
+  int ***chiral_atoms; // pre-react chiral atoms. 1) flag 2) orientation 3-4) ordered atom types
 
   int **nxspecial,**onemol_nxspecial,**twomol_nxspecial; // full number of 1-4 neighbors
   tagint **xspecial,**onemol_xspecial,**twomol_xspecial; // full 1-4 neighbor list
@@ -149,6 +150,7 @@ class FixBondReact : public Fix {
   void Equivalences(char *,int);
   void CustomEdges(char *,int);
   void DeleteAtoms(char *,int);
+  void ChiralCenters(char *,int);
   void Constraints(char *,int);
 
   void make_a_guess ();
@@ -159,6 +161,7 @@ class FixBondReact : public Fix {
   void ring_check();
   int check_constraints();
   double get_temperature();
+  int get_chirality(double[12]); // get handedness given an ordered set of coordinates
 
   void open(char *);
   void readline(char *);
@@ -249,6 +252,18 @@ E: Bond/react: A deleted atom cannot remain bonded to an atom that is not delete
 
 Self-explanatory.
 
+E: Bond/react: First neighbors of chiral atoms must be of mutually different types
+
+Self-explanatory.
+
+E: Bond/react: Chiral atoms must have exactly four first neighbors
+
+Self-explanatory.
+
+E: Bond/react: Molecule template 'Coords' section required for chiralIDs keyword
+
+The coordinates of atoms in the pre-reacted template are used to determine chirality.
+
 E: Bond/react special bond generation overflow
 
 The number of special bonds per-atom created by a reaction exceeds the
diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp
index b3abc647ef..a03e24ed35 100644
--- a/src/USER-MISC/pair_agni.cpp
+++ b/src/USER-MISC/pair_agni.cpp
@@ -243,7 +243,7 @@ void PairAGNI::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairAGNI::settings(int narg, char **/*arg*/)
+void PairAGNI::settings(int narg, char ** /* arg */)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 }
diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp
index a54603cc39..215677612b 100644
--- a/src/USER-OMP/dihedral_class2_omp.cpp
+++ b/src/USER-OMP/dihedral_class2_omp.cpp
@@ -159,6 +159,11 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
     costh13 = c0;
     costh23 = (vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z) * r12c2;
 
+    costh12 = MAX(MIN(costh12, 1.0), -1.0);
+    costh13 = MAX(MIN(costh13, 1.0), -1.0);
+    costh23 = MAX(MIN(costh23, 1.0), -1.0);
+    c0 = costh13;
+
     // cos and sin of 2 angles and final c
 
     sin2 = MAX(1.0 - costh12*costh12,0.0);
diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp
index d92a82a6bf..da512cb428 100644
--- a/src/USER-OMP/fix_rigid_nh_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nh_omp.cpp
@@ -383,6 +383,19 @@ void FixRigidNHOMP::compute_forces_and_torques()
     torque[ibody][1] = all[ibody][4] + langextra[ibody][4];
     torque[ibody][2] = all[ibody][5] + langextra[ibody][5];
   }
+
+  // add gravity force to COM of each body
+
+  if (id_gravity) {
+#if defined(_OPENMP)
+#pragma omp parallel for default(none) private(ibody) schedule(static)
+#endif
+    for (ibody = 0; ibody < nbody; ibody++) {
+      fcm[ibody][0] += gvec[0]*masstotal[ibody];
+      fcm[ibody][1] += gvec[1]*masstotal[ibody];
+      fcm[ibody][2] += gvec[2]*masstotal[ibody];
+    }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp
index 20d3009d40..770361d557 100644
--- a/src/USER-OMP/fix_rigid_omp.cpp
+++ b/src/USER-OMP/fix_rigid_omp.cpp
@@ -256,6 +256,19 @@ void FixRigidOMP::compute_forces_and_torques()
     torque[ibody][1] = all[ibody][4] + langextra[ibody][4];
     torque[ibody][2] = all[ibody][5] + langextra[ibody][5];
   }
+
+  // add gravity force to COM of each body
+
+  if (id_gravity) {
+#if defined(_OPENMP)
+#pragma omp parallel for default(none) schedule(static)
+#endif
+    for (int ibody = 0; ibody < nbody; ibody++) {
+      fcm[ibody][0] += gvec[0]*masstotal[ibody];
+      fcm[ibody][1] += gvec[1]*masstotal[ibody];
+      fcm[ibody][2] += gvec[2]*masstotal[ibody];
+    }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp
index 705f0e6bd0..fc6b6fa57a 100644
--- a/src/USER-OMP/fix_rigid_small_omp.cpp
+++ b/src/USER-OMP/fix_rigid_small_omp.cpp
@@ -196,6 +196,21 @@ void FixRigidSmallOMP::compute_forces_and_torques()
       tcm[2] += langextra[ibody][5];
     }
   }
+
+  // add gravity force to COM of each body
+
+  if (id_gravity) {
+#if defined(_OPENMP)
+#pragma omp parallel for default(none) schedule(static)
+#endif
+    for (int ibody = 0; ibody < nbody; ibody++) {
+      double * _noalias const fcm = body[ibody].fcm;
+      const double mass = body[ibody].mass;
+      fcm[0] += gvec[0]*mass;
+      fcm[1] += gvec[1]*mass;
+      fcm[2] += gvec[2]*mass;
+    }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp
index 1495219124..d03a8d3ab0 100644
--- a/src/USER-PHONON/dynamical_matrix.cpp
+++ b/src/USER-PHONON/dynamical_matrix.cpp
@@ -19,6 +19,7 @@
 #include "improper.h"
 #include "kspace.h"
 #include "update.h"
+#include "modify.h"
 #include "neighbor.h"
 #include "pair.h"
 #include "timer.h"
@@ -385,6 +386,7 @@ void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude)
 void DynamicalMatrix::update_force()
 {
     force_clear();
+    int n_post_force = modify->n_post_force;
 
     if (pair_compute_flag) {
         force->pair->compute(eflag,vflag);
@@ -405,6 +407,12 @@ void DynamicalMatrix::update_force()
         comm->reverse_comm();
         timer->stamp(Timer::COMM);
     }
+
+    // force modifications
+
+    if (n_post_force) modify->post_force(vflag);
+    timer->stamp(Timer::MODIFY);
+
     ++ update->nsteps;
 }
 
diff --git a/src/atom.h b/src/atom.h
index 81f643c007..4c640f3252 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -287,6 +287,7 @@ class Atom : protected Pointers {
 
   inline int* get_map_array() {return map_array;};
   inline int get_map_size() {return map_tag_max+1;};
+  inline int get_max_same() {return max_same;};
   inline int get_map_maxarray() {return map_maxarray+1;};
 
   bigint memory_usage();
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index 14ba913c01..d130717470 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -37,7 +37,8 @@ enum{CONSTANT,EQUAL};
 
 FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  mstr(NULL), vstr(NULL), pstr(NULL), tstr(NULL), xstr(NULL), ystr(NULL), zstr(NULL)
+  mstr(NULL), vstr(NULL), pstr(NULL), tstr(NULL),
+  xstr(NULL), ystr(NULL), zstr(NULL)
 {
   if (narg < 5) error->all(FLERR,"Illegal fix gravity command");
 
@@ -61,8 +62,10 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
     mstyle = CONSTANT;
   }
 
+  int iarg;
+
   if (strcmp(arg[4],"chute") == 0) {
-    if (narg != 6) error->all(FLERR,"Illegal fix gravity command");
+    if (narg < 6) error->all(FLERR,"Illegal fix gravity command");
     style = CHUTE;
     if (strstr(arg[5],"v_") == arg[5]) {
       int n = strlen(&arg[5][2]) + 1;
@@ -73,9 +76,10 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
       vert = force->numeric(FLERR,arg[5]);
       vstyle = CONSTANT;
     }
+    iarg = 6;
 
   } else if (strcmp(arg[4],"spherical") == 0) {
-    if (narg != 7) error->all(FLERR,"Illegal fix gravity command");
+    if (narg < 7) error->all(FLERR,"Illegal fix gravity command");
     style = SPHERICAL;
     if (strstr(arg[5],"v_") == arg[5]) {
       int n = strlen(&arg[5][2]) + 1;
@@ -95,9 +99,10 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
       theta = force->numeric(FLERR,arg[6]);
       tstyle = CONSTANT;
     }
+    iarg = 7;
 
   } else if (strcmp(arg[4],"vector") == 0) {
-    if (narg != 8) error->all(FLERR,"Illegal fix gravity command");
+    if (narg < 8) error->all(FLERR,"Illegal fix gravity command");
     style = VECTOR;
     if (strstr(arg[5],"v_") == arg[5]) {
       int n = strlen(&arg[5][2]) + 1;
@@ -126,9 +131,23 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
       zdir = force->numeric(FLERR,arg[7]);
       zstyle = CONSTANT;
     }
+    iarg = 8;
 
   } else error->all(FLERR,"Illegal fix gravity command");
 
+  // optional keywords
+
+  disable = 0;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"disable") == 0) {
+      disable = 1;
+      iarg++;
+    } else error->all(FLERR,"Illegal fix gravity command");
+  }
+
+  // initializations
+
   degree2rad = MY_PI/180.0;
   time_origin = update->ntimestep;
 
@@ -266,6 +285,12 @@ void FixGravity::post_force(int /*vflag*/)
     set_acceleration();
   }
 
+  // just exit if application of force is disabled
+
+  if (disable) return;
+
+  // apply gravity force to each particle
+
   double **x = atom->x;
   double **f = atom->f;
   double *rmass = atom->rmass;
@@ -338,9 +363,9 @@ void FixGravity::set_acceleration()
     }
   }
 
-  xacc = magnitude*xgrav;
-  yacc = magnitude*ygrav;
-  zacc = magnitude*zgrav;
+  gvec[0] = xacc = magnitude*xgrav;
+  gvec[1] = yacc = magnitude*ygrav;
+  gvec[2] = zacc = magnitude*zgrav;
 }
 
 /* ----------------------------------------------------------------------
@@ -357,3 +382,16 @@ double FixGravity::compute_scalar()
   }
   return egrav_all;
 }
+
+/* ----------------------------------------------------------------------
+   extract current gravity direction vector
+------------------------------------------------------------------------- */
+
+void *FixGravity::extract(const char *name, int &dim)
+{
+  if (strcmp(name,"gvec") == 0) {
+    dim = 1;
+    return (void *) gvec;
+  }
+  return NULL;
+}
diff --git a/src/fix_gravity.h b/src/fix_gravity.h
index 1f18ee274b..ba6a61ee0d 100644
--- a/src/fix_gravity.h
+++ b/src/fix_gravity.h
@@ -36,9 +36,10 @@ class FixGravity : public Fix {
   virtual void post_force(int);
   virtual void post_force_respa(int, int, int);
   double compute_scalar();
+  void *extract(const char *, int &);
 
  protected:
-  int style;
+  int style,disable;
   double magnitude;
   double vert,phi,theta;
   double xdir,ydir,zdir;
@@ -46,6 +47,8 @@ class FixGravity : public Fix {
   double degree2rad;
   int ilevel_respa;
   int time_origin;
+  double gvec[3];
+
   int eflag;
   double egrav,egrav_all;
 
diff --git a/src/info.cpp b/src/info.cpp
index 4b4c9a6a75..ca90a6cc2f 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -354,20 +354,8 @@ void Info::command(int narg, char **arg)
   }
 
   if (flags & COMM) {
-    int major,minor,len;
-#if (defined(MPI_VERSION) && (MPI_VERSION > 2)) || defined(MPI_STUBS)
-    char version[MPI_MAX_LIBRARY_VERSION_STRING];
-    MPI_Get_library_version(version,&len);
-#else
-    char version[] = "Undetected MPI implementation";
-    len = strlen(version);
-#endif
-
-    MPI_Get_version(&major,&minor);
-    if (len > 80) {
-      char *ptr = strchr(version+80,'\n');
-      if (ptr) *ptr = '\0';
-    }
+    int major,minor;
+    const char *version = get_mpi_info(major,minor);
 
     fprintf(out,"\nCommunication information:\n");
     fprintf(out,"MPI library level: MPI v%d.%d\n",major,minor);
@@ -1209,6 +1197,25 @@ const char *Info::get_openmp_info()
 #endif
 }
 
+const char *Info::get_mpi_info(int &major, int &minor)
+{
+  int len;
+  #if (defined(MPI_VERSION) && (MPI_VERSION > 2)) || defined(MPI_STUBS)
+  static char version[MPI_MAX_LIBRARY_VERSION_STRING];
+  MPI_Get_library_version(version,&len);
+#else
+  static char version[] = "Undetected MPI implementation";
+  len = strlen(version);
+#endif
+
+  MPI_Get_version(&major,&minor);
+  if (len > 80) {
+    char *ptr = strchr(version+80,'\n');
+    if (ptr) *ptr = '\0';
+  }
+  return version;
+}
+
 const char *Info::get_cxx_info()
 {
 #if __cplusplus > 201703L
diff --git a/src/info.h b/src/info.h
index 8ac931aa68..01d6105ff2 100644
--- a/src/info.h
+++ b/src/info.h
@@ -43,6 +43,7 @@ class Info : protected Pointers {
   static char *get_os_info();
   static char *get_compiler_info();
   static const char *get_openmp_info();
+  static const char *get_mpi_info(int &, int &);
   static const char *get_cxx_info();
 
   char **get_variable_names(int &num);
diff --git a/src/lammps.cpp b/src/lammps.cpp
index a2d405855d..4b09429b52 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -1271,14 +1271,18 @@ void LAMMPS::print_config(FILE *fp)
   const char *pkg;
   int ncword, ncline = 0;
 
-  char *infobuf = Info::get_os_info();
+  const char *infobuf = Info::get_os_info();
   fprintf(fp,"OS: %s\n\n",infobuf);
   delete[] infobuf;
 
   infobuf = Info::get_compiler_info();
   fprintf(fp,"Compiler: %s with %s\n",infobuf,Info::get_openmp_info());
   delete[] infobuf;
-  fprintf(fp,"C++ standard: %s\n\n",Info::get_cxx_info());
+  fprintf(fp,"C++ standard: %s\n",Info::get_cxx_info());
+
+  int major,minor;
+  infobuf = Info::get_mpi_info(major,minor);
+  fprintf(fp,"MPI v%d.%d: %s\n\n",major,minor,infobuf);
 
   fputs("Active compile time flags:\n\n",fp);
   if (Info::has_gzip_support()) fputs("-DLAMMPS_GZIP\n",fp);
diff --git a/src/library.cpp b/src/library.cpp
index 6f283ea4da..ee98e47aaa 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -38,6 +38,9 @@
 #include "force.h"
 #include "info.h"
 #include "fix_external.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
 
 #if defined(LAMMPS_EXCEPTIONS)
 #include "exceptions.h"
@@ -1727,3 +1730,171 @@ int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) {
 }
 
 #endif
+
+/*******************************************************************************
+ * Find neighbor list index of pair style neighbor list
+ *
+ * Try finding pair instance that matches style. If exact is set, the pair must
+ * match style exactly. If exact is 0, style must only be contained. If pair is
+ * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style.
+ *
+ * Once the pair instance has been identified, multiple neighbor list requests
+ * may be found. Every neighbor list is uniquely identified by its request
+ * index. Thus, providing this request index ensures that the correct neighbor
+ * list index is returned.
+ *
+ * @param ptr      Pointer to LAMMPS instance
+ * @param style    String used to search for pair style instance
+ * @param exact    Flag to control whether style should match exactly or only
+ *                 must be contained in pair style name
+ * @param nsub     match nsub-th hybrid sub-style
+ * @param request  request index that specifies which neighbor list should be
+ *                 returned, in case there are multiple neighbor lists requests
+ *                 for the found pair style
+ * @return         return neighbor list index if found, otherwise -1
+ ******************************************************************************/
+int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request) {
+  LAMMPS *  lmp = (LAMMPS *) ptr;
+  Pair* pair = lmp->force->pair_match(style, exact, nsub);
+
+  if (pair != NULL) {
+    // find neigh list
+    for (int i = 0; i < lmp->neighbor->nlist; i++) {
+      NeighList * list = lmp->neighbor->lists[i];
+      if (list->requestor_type != NeighList::PAIR || pair != list->requestor) continue;
+
+      if (list->index == request) {
+          return i;
+      }
+    }
+  }
+  return -1;
+}
+
+/*******************************************************************************
+ * Find neighbor list index of fix neighbor list
+ *
+ * @param ptr      Pointer to LAMMPS instance
+ * @param id       Identifier of fix instance
+ * @param request  request index that specifies which request should be returned,
+ *                 in case there are multiple neighbor lists for this fix
+ * @return         return neighbor list index if found, otherwise -1
+ ******************************************************************************/
+int lammps_find_fix_neighlist(void* ptr, char * id, int request) {
+  LAMMPS *  lmp = (LAMMPS *) ptr;
+  Fix* fix = NULL;
+  const int nfix = lmp->modify->nfix;
+
+  // find fix with name
+  for (int ifix = 0; ifix < nfix; ifix++) {
+    if (strcmp(lmp->modify->fix[ifix]->id, id) == 0) {
+        fix = lmp->modify->fix[ifix];
+        break;
+    }
+  }
+
+  if (fix != NULL) {
+    // find neigh list
+    for (int i = 0; i < lmp->neighbor->nlist; i++) {
+      NeighList * list = lmp->neighbor->lists[i];
+      if (list->requestor_type != NeighList::FIX || fix != list->requestor) continue;
+
+      if (list->index == request) {
+          return i;
+      }
+    }
+  }
+  return -1;
+}
+
+/*******************************************************************************
+ * Find neighbor list index of compute neighbor list
+ *
+ * @param ptr      Pointer to LAMMPS instance
+ * @param id       Identifier of fix instance
+ * @param request  request index that specifies which request should be returned,
+ *                 in case there are multiple neighbor lists for this fix
+ * @return         return neighbor list index if found, otherwise -1
+ ******************************************************************************/
+int lammps_find_compute_neighlist(void* ptr, char * id, int request) {
+  LAMMPS *  lmp = (LAMMPS *) ptr;
+  Compute* compute = NULL;
+  const int ncompute = lmp->modify->ncompute;
+
+  // find compute with name
+  for (int icompute = 0; icompute < ncompute; icompute++) {
+    if (strcmp(lmp->modify->compute[icompute]->id, id) == 0) {
+        compute = lmp->modify->compute[icompute];
+        break;
+    }
+  }
+
+  if (compute == NULL) {
+    // find neigh list
+    for (int i = 0; i < lmp->neighbor->nlist; i++) {
+      NeighList * list = lmp->neighbor->lists[i];
+      if (list->requestor_type != NeighList::COMPUTE || compute != list->requestor) continue;
+
+      if (list->index == request) {
+          return i;
+      }
+    }
+  }
+  return -1;
+}
+
+/*******************************************************************************
+ * Return the number of entries in the neighbor list with given index
+ *
+ * @param ptr      Pointer to LAMMPS instance
+ * @param idx      neighbor list index
+ * @return         return number of entries in neighbor list, -1 if idx is
+ *                 not a valid index
+ ******************************************************************************/
+int lammps_neighlist_num_elements(void * ptr, int idx) {
+  LAMMPS *  lmp = (LAMMPS *) ptr;
+  Neighbor * neighbor = lmp->neighbor;
+
+  if(idx < 0 || idx >= neighbor->nlist) {
+    return -1;
+  }
+
+  NeighList * list = neighbor->lists[idx];
+  return list->inum;
+}
+
+/*******************************************************************************
+ * Return atom local index, number of neighbors, and array of neighbor local
+ * atom indices of neighbor list entry
+ *
+ * @param ptr             Pointer to LAMMPS instance
+ * @param idx             neighbor list index
+ * @param element         neighbor list element index
+ * @param[out] iatom      atom local index in range [0, nlocal + nghost), -1 if
+                          invalid idx or element index
+ * @param[out] numneigh   number of neighbors of atom i or 0
+ * @param[out] neighbors  pointer to array of neighbor atom local indices or
+ *                        NULL
+ ******************************************************************************/
+void lammps_neighlist_element_neighbors(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors) {
+  LAMMPS *  lmp = (LAMMPS *) ptr;
+  Neighbor * neighbor = lmp->neighbor;
+  *iatom = -1;
+  *numneigh = 0;
+  *neighbors = NULL;
+
+  if(idx < 0 || idx >= neighbor->nlist) {
+    return;
+  }
+
+  NeighList * list = neighbor->lists[idx];
+
+  if(element < 0 || element >= list->inum) {
+    return;
+  }
+
+  int i = list->ilist[element];
+  *iatom     = i;
+  *numneigh  = list->numneigh[i];
+  *neighbors = list->firstneigh[i];
+}
diff --git a/src/library.h b/src/library.h
index 5ff10faf6f..9e6c4f45f8 100644
--- a/src/library.h
+++ b/src/library.h
@@ -16,6 +16,14 @@
    new LAMMPS-specific functions can be added
 */
 
+/*
+ * Follow the behavior of regular LAMMPS compilation and assume
+ * -DLAMMPS_SMALLBIG when no define is set.
+ */
+#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) && !defined(LAMMPS_SMALLSMALL)
+#define LAMMPS_SMALLBIG
+#endif
+
 #include <mpi.h>
 #if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
 #include <inttypes.h>  /* for int64_t */
@@ -58,10 +66,10 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
 void lammps_scatter_atoms(void *, char *, int, int, void *);
 void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
 
-#ifdef LAMMPS_BIGBIG
+#if defined(LAMMPS_BIGBIG)
 typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
 void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
-#elif LAMMPS_SMALLBIG
+#elif defined(LAMMPS_SMALLBIG)
 typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
 void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
 #else
@@ -78,6 +86,12 @@ int lammps_config_has_jpeg_support();
 int lammps_config_has_ffmpeg_support();
 int lammps_config_has_exceptions();
 
+int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request);
+int lammps_find_fix_neighlist(void* ptr, char * id, int request);
+int lammps_find_compute_neighlist(void* ptr, char * id, int request);
+int lammps_neighlist_num_elements(void* ptr, int idx);
+void lammps_neighlist_element_neighbors(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors);
+
 // lammps_create_atoms() takes tagint and imageint as args
 // ifdef insures they are compatible with rest of LAMMPS
 // caller must match to how LAMMPS library is built
diff --git a/src/math_special.cpp b/src/math_special.cpp
index bf11a1ad45..d4abc36f25 100644
--- a/src/math_special.cpp
+++ b/src/math_special.cpp
@@ -538,6 +538,8 @@ double MathSpecial::exp2_x86(double x)
 double MathSpecial::fm_exp(double x)
 {
 #if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__)
+    if (x < -1022.0/FM_DOUBLE_LOG2OFE) return 0;
+    if (x > 1023.0/FM_DOUBLE_LOG2OFE) return INFINITY;
     return exp2_x86(FM_DOUBLE_LOG2OFE * x);
 #else
     return ::exp(x);
diff --git a/src/min.h b/src/min.h
index fe7f0be8c6..ba47f95410 100644
--- a/src/min.h
+++ b/src/min.h
@@ -39,9 +39,9 @@ class Min : protected Pointers {
   virtual bigint memory_usage() {return 0;}
   void modify_params(int, char **);
   virtual int modify_param(int, char **) {return 0;}
-  double fnorm_sqr();
-  double fnorm_inf();
-  double fnorm_max();
+  virtual double fnorm_sqr();
+  virtual double fnorm_inf();
+  virtual double fnorm_max();
 
   enum{TWO,MAX,INF};
 
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 31720cc78c..1c53b2f7a4 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -85,6 +85,9 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
   // USER-DPD package
 
   np = NULL;
+
+  requestor = NULL;
+  requestor_type = NeighList::NONE;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/neigh_list.h b/src/neigh_list.h
index aca11cd921..146a01e7b5 100644
--- a/src/neigh_list.h
+++ b/src/neigh_list.h
@@ -20,6 +20,10 @@ namespace LAMMPS_NS {
 
 class NeighList : protected Pointers {
  public:
+  enum RequestorType { NONE, PAIR, FIX, COMPUTE };
+  void *         requestor;        // object that made request
+  RequestorType  requestor_type;   // type of requestor
+
   int index;                   // index of which neigh list this is
                                // also indexes the request it came from
                                // and the npair list of NPair classes
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index c54dd83682..b62945f116 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -725,6 +725,15 @@ int Neighbor::init_pair()
       create_kokkos_list(i);
     else lists[i] = new NeighList(lmp);
     lists[i]->index = i;
+    lists[i]->requestor = requests[i]->requestor;
+
+    if(requests[i]->pair) {
+        lists[i]->requestor_type = NeighList::PAIR;
+    } else if(requests[i]->fix) {
+        lists[i]->requestor_type = NeighList::FIX;
+    } else if(requests[i]->compute) {
+        lists[i]->requestor_type = NeighList::COMPUTE;
+    }
 
     if (requests[i]->pair && i < nrequest_original) {
       Pair *pair = (Pair *) requests[i]->requestor;
diff --git a/src/pair.h b/src/pair.h
index 0aa48761ee..d578908b20 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -26,6 +26,7 @@ class Pair : protected Pointers {
   friend class DihedralCharmm;
   friend class DihedralCharmmOMP;
   friend class FixGPU;
+  friend class FixIntel;
   friend class FixOMP;
   friend class ThrOMP;
   friend class Info;
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index b6324f0d03..eb9423aa57 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -173,11 +173,14 @@ void PairHybrid::compute(int eflag, int vflag)
             cvatom[i][j] += cvatom_substyle[i][j];
       } else {
         double **vatom_substyle = styles[m]->vatom;
-        for (i = 0; i < n; i++)
-          for (j = 0; j < 6; j++)
+        for (i = 0; i < n; i++) {
+          for (j = 0; j < 6; j++) {
             cvatom[i][j] += vatom_substyle[i][j];
-          for (j = 6; j < 9; j++)
+          }
+          for (j = 6; j < 9; j++) {
             cvatom[i][j] += vatom_substyle[i][j-3];
+          }
+        }
       }
     }
 
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index dd9395c092..c61c467a59 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -434,8 +434,9 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
   // all filereader procs close all their files and return
 
   if (ntimestep < 0) {
-    for (int i = 0; i < nreader; i++)
-      readers[i]->close_file();
+    if (filereader)
+      for (int i = 0; i < nreader; i++)
+        readers[i]->close_file();
     return ntimestep;
   }
 
diff --git a/src/version.h b/src/version.h
index 38ec3883bf..1c5c4c6206 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "20 Nov 2019"
+#define LAMMPS_VERSION "09 Jan 2020"