Merge pull request #4 from akohlmey/numerial_propagation

.github/CONTRIBUTING.md

@@ -5,9 +5,9 @@ Thank you for considering to contribute to the LAMMPS software project.
 The following is a set of guidelines as well as explanations of policies and work flows for contributing to the LAMMPS molecular dynamics software project. These guidelines focus on submitting issues or pull requests on the LAMMPS GitHub project.
 
 Thus please also have a look at:
-* [The guide for submitting new features in the LAMMPS manual](https://www.lammps.org/doc/Modify_contribute.html)
-* [The guide on programming style and requirement in the LAMMPS manual](https://www.lammps.org/doc/Modify_style.html)
-* [The GitHub tutorial in the LAMMPS manual](http://lammps.sandia.gov/doc/Howto_github.html)
+* [The guide for submitting new features in the LAMMPS manual](https://docs.lammps.org/Modify_contribute.html)
+* [The guide on programming style and requirement in the LAMMPS manual](https://docs.lammps.org/Modify_requirements.html)
+* [The GitHub tutorial in the LAMMPS manual](http://docs.lammps.org/Howto_github.html)
 
 ## Table of Contents
 
@@ -27,17 +27,17 @@ __
 
 ## I don't want to read this whole thing I just have a question!
 
-> **Note:** Please do not file an issue to ask a general question about LAMMPS, its features, how to use specific commands, or how perform simulations or analysis in LAMMPS. Instead post your question to either the ['lammps-users' mailing list](https://lammps.sandia.gov/mail.html) or the [LAMMPS Material Science Discourse forum](https://matsci.org/lammps). You do not need to be subscribed to post to the list (but a mailing list subscription avoids having your post delayed until it is approved by a mailing list moderator). Most posts to the mailing list receive a response within less than 24 hours. Before posting to the mailing list, please read the [mailing list guidelines](https://lammps.sandia.gov/guidelines.html). Following those guidelines will help greatly to get a helpful response. Always mention which LAMMPS version you are using. The LAMMPS forum was recently created as part of a larger effort to build a materials science community and have discussions not just about using LAMMPS. Thus the forum may be also used for discussions that would be off-topic for the mailing list. Those will just have to be posted to a more general category.
+> **Note:** Please do not file an issue to ask a general question about LAMMPS, its features, how to use specific commands, or how perform simulations or analysis in LAMMPS. Instead post your question to the [LAMMPS Material Science Discourse forum](https://matsci.org/lammps). Before posting to the forum, please read the general [guidelines](https://www.lammps.org/guidelines.html) and the forum specific [suggestions](https://matsci.org/t/please-read-this-first-guidelines-and-suggestions-for-posting-lammps-questions/49913). Following those guidelines and suggestions will help greatly to get a helpful response.  *Always* mention which LAMMPS version you are using. The MatSci website may be also used for discussions that would be off-topic for the LAMMPS categories. Those will just have to be posted to a different category.
 
 ## How Can I Contribute?
 
 There are several ways how you can actively contribute to the LAMMPS project: you can discuss compiling and using LAMMPS, and solving LAMMPS related problems with other LAMMPS users on the lammps-users mailing list or the forum, you can report bugs or suggest enhancements by creating issues on GitHub (or posting them to the lammps-users mailing list or posting in the LAMMPS Materials Science Discourse forum), and you can contribute by submitting pull requests on GitHub or e-mail your code
-to one of the [LAMMPS core developers](https://lammps.sandia.gov/authors.html). As you may see from the aforementioned developer page, the LAMMPS software package includes the efforts of a very large number of contributors beyond the principal authors and maintainers.
+to one of the [LAMMPS core developers](https://www.lammps.org/authors.html). As you may see from the aforementioned developer page, the LAMMPS software package includes the efforts of a very large number of contributors beyond the principal authors and maintainers.
 
 ### Discussing How To Use LAMMPS
 
 The LAMMPS mailing list is hosted at SourceForge. The mailing list began in 2005, and now includes tens of thousands of messages in thousands of threads. LAMMPS developers try to respond to posted questions in a timely manner, but there are no guarantees. Please consider that people live in different timezone and may not have time to answer e-mails outside of their work hours.
-You can post to list by sending your email to lammps-users at lists.sourceforge.net (no subscription required), but before posting, please read the [mailing list guidelines](https://lammps.sandia.gov/guidelines.html) to maximize your chances to receive a helpful response.
+You can post to list by sending your email to lammps-users at lists.sourceforge.net (no subscription required), but before posting, please read the [mailing list guidelines](https://www.lammps.org/guidelines.html) to maximize your chances to receive a helpful response.
 
 Anyone can browse/search previous questions/answers in the archives. You do not have to subscribe to the list to post questions, receive answers (to your questions), or browse/search the archives. You **do** need to subscribe to the list if you want emails for **all** the posts (as individual messages or in digest form), or to answer questions yourself. Feel free to sign up and help us out! Answering questions from fellow LAMMPS users is a great way to pay back the community for providing you a useful tool for free, and to pass on the advice you have received yourself to others. It improves your karma and helps you understand your own research better.
 
@@ -47,7 +47,7 @@ The LAMMPS Materials Science Discourse forum was created recently to facilitate
 
 ### Reporting Bugs
 
-While developers writing code for LAMMPS are careful to test their code, LAMMPS is such a large and complex software, that it is impossible to test for all combinations of features under all normal and not so normal circumstances. Thus bugs do happen, and if you suspect, that you have encountered one, please try to document it and report it as an [Issue](https://github.com/lammps/lammps/issues) on the LAMMPS GitHub project web page. However, before reporting a bug, you need to check whether this is something that may have already been corrected. The [Latest Features and Bug Fixes in LAMMPS](https://lammps.sandia.gov/bug.html) web page lists all significant changes to LAMMPS over the years. It also tells you what the current latest development version of LAMMPS is, and you should test whether your issue still applies to that version.
+While developers writing code for LAMMPS are careful to test their code, LAMMPS is such a large and complex software, that it is impossible to test for all combinations of features under all normal and not so normal circumstances. Thus bugs do happen, and if you suspect, that you have encountered one, please try to document it and report it as an [Issue](https://github.com/lammps/lammps/issues) on the LAMMPS GitHub project web page. However, before reporting a bug, you need to check whether this is something that may have already been corrected. The [Latest Features and Bug Fixes in LAMMPS](https://www.lammps.org/bug.html) web page lists all significant changes to LAMMPS over the years. It also tells you what the current latest development version of LAMMPS is, and you should test whether your issue still applies to that version.
 
 When you click on the green "New Issue" button, you will be provided with a text field, where you can enter your message. That text field with contain a template with several headlines and some descriptions. Keep the headlines that are relevant to your reported potential bug and replace the descriptions with the information as suggested by the descriptions.
 You can also attach small text files (please add the file name extension `.txt` or it will be rejected), images, or small compressed text files (using gzip, do not use RAR or 7-ZIP or similar tools that are uncommon outside of Windows machines). In many cases, bugs are best illustrated by providing a small input deck (do **not** attach your entire production input, but remove everything that is not required to reproduce the issue, and scale down your system size, that the resulting calculation runs fast and can be run on small desktop quickly).
@@ -65,9 +65,9 @@ To be able to submit an issue on GitHub, you have to register for an account (fo
 
 We encourage users to submit new features or modifications for LAMMPS. Instructions, guidelines, requirements,
 and recommendations are in the following sections of the LAMMPS manual:
-* [The guide for submitting new features in the LAMMPS manual](https://lammps.sandia.gov/doc/Modify_contribute.html)
-* [The guide on programming style and requirement in the LAMMPS manual](https://lammps.sandia.gov/doc/Modify_contribute.html)
-* [The GitHub tutorial in the LAMMPS manual](http://lammps.sandia.gov/doc/Howto_github.html)
+* [The guide for submitting new features in the LAMMPS manual](https://docs.lammps.org/Modify_contribute.html)
+* [The guide on programming style and requirement in the LAMMPS manual](https://docs.lammps.org/Modify_requirements.html)
+* [The GitHub tutorial in the LAMMPS manual](http://docs.lammps.org/Howto_github.html)
 
 
 ## GitHub Workflows
@@ -85,7 +85,7 @@ For bug reports, the next step is that one of the core LAMMPS developers will se
 ### Pull Requests
 
 Pull requests are the **only** way that changes get made to the LAMMPS distribution.  So also the LAMMPS core developers will submit pull requests for their own changes and discuss them on GitHub.  Thus if you submit a pull request it will be treated in a similar fashion. When you submit a pull request you may opt to submit a "Draft" pull request.  That means your changes are visible and will be subject to testing, but reviewers will not be (auto-)assigned and comments will take into account that this is not complete. On the other hand, this is a perfect way to ask the LAMMPS developers for comments on non-obvious changes and get feedback and possible suggestions for improvements or recommendations about what to avoid.
-Immediately after the submission, the LAMMPS continuing integration server at ci.lammps.org will download your submitted branch and perform a number of tests: it will tests whether it compiles cleanly under various conditions, it will also do a check on whether your included documentation translates cleanly and run some unit tests and other checks. Whether these tests are successful or fail will be recorded.  If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again.  The test will be re-run each time the pull request is updated with a push to the remote branch on GitHub.  If you are unsure about what you need to change, ask a question in the discussion area of the pull request.
+Immediately after the submission, the LAMMPS continuing integration server at https://ci.lammps.org will download your submitted branch and perform a number of tests: it will tests whether it compiles cleanly under various conditions, it will also do a check on whether your included documentation translates cleanly and run some unit tests and other checks. Whether these tests are successful or fail will be recorded.  If a test fails, please inspect the corresponding output on the CI server and take the necessary steps, if needed, so that the code can compile cleanly again.  The test will be re-run each time the pull request is updated with a push to the remote branch on GitHub.  If you are unsure about what you need to change, ask a question in the discussion area of the pull request.
 Next a LAMMPS core developer will self-assign and do an overall technical assessment of the submission.  If you submitted a draft pull request, this will not happen unless you mark it "ready for review".  If you are not yet invited as a LAMMPS collaborator, and your contribution seems significant, you may also receive an invitation for collaboration on the LAMMPS repository.  As part of the assessment, the pull request will be categorized with labels. There are two special labels: `needs_work` (indicates that work from the submitter of the pull request is needed) and `work_in_progress` (indicates, that the assigned LAMMPS developer will make changes, if not done by the contributor who made the submit). 
 You may also receive comments and suggestions on the overall submission or specific details and on occasion specific requests for changes as part of the review. If permitted, also additional changes may be pushed into your pull request branch or a pull request may be filed in your LAMMPS fork on GitHub to include those changes.
 The LAMMPS developer may then decide to assign the pull request to another developer (e.g. when that developer is more knowledgeable about the submitted feature or enhancement or has written the modified code). It may also happen, that additional developers are requested to provide a review and approve the changes. For submissions, that may change the general behavior of LAMMPS, or where a possibility of unwanted side effects exists, additional tests may be requested by the assigned developer.

cmake/CMakeLists.txt

@@ -159,17 +159,20 @@ endif()
 ########################################################################
 # User input options                                                   #
 ########################################################################
-# set path to python interpreter and thus enforcing python version when
-# in a virtual environment and PYTHON_EXECUTABLE is not set on command line
-if(DEFINED ENV{VIRTUAL_ENV} AND NOT PYTHON_EXECUTABLE)
-  if(CMAKE_HOST_SYSTEM_NAME STREQUAL "Windows")
-    set(PYTHON_EXECUTABLE "$ENV{VIRTUAL_ENV}/Scripts/python.exe")
-  else()
-    set(PYTHON_EXECUTABLE "$ENV{VIRTUAL_ENV}/bin/python")
-  endif()
+# backward compatibility with CMake before 3.12 and older LAMMPS documentation
+if (PYTHON_EXECUTABLE)
   set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}")
+endif()
+# set path to python interpreter and thus enforcing python version when
+# in a virtual environment and Python_EXECUTABLE is not set on command line
+if(DEFINED ENV{VIRTUAL_ENV} AND NOT Python_EXECUTABLE)
+  if(CMAKE_HOST_SYSTEM_NAME STREQUAL "Windows")
+    set(Python_EXECUTABLE "$ENV{VIRTUAL_ENV}/Scripts/python.exe")
+  else()
+    set(Python_EXECUTABLE "$ENV{VIRTUAL_ENV}/bin/python")
+  endif()
   message(STATUS "Running in virtual environment: $ENV{VIRTUAL_ENV}\n"
-    "   Setting Python interpreter to: ${PYTHON_EXECUTABLE}")
+    "   Setting Python interpreter to: ${Python_EXECUTABLE}")
 endif()
 
 set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")
@@ -794,9 +797,6 @@ install(
 ###############################################################################
 if(BUILD_SHARED_LIBS)
   # backward compatibility
-  if(PYTHON_EXECUTABLE)
-    set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
-  endif()
   find_package(Python COMPONENTS Interpreter)
   if(BUILD_IS_MULTI_CONFIG)
     set(MY_BUILD_DIR ${CMAKE_BINARY_DIR}/$<CONFIG>)

cmake/Modules/Packages/PYTHON.cmake

@@ -1,6 +1,6 @@
 
 if(NOT Python_INTERPRETER)
-  # backward compatibility
+  # backward compatibility with CMake before 3.12 and older LAMMPS documentation
   if(PYTHON_EXECUTABLE)
     set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
   endif()

doc/Makefile

@@ -63,6 +63,7 @@ help:
 	@echo "  anchor_check  scan for duplicate anchor labels"
 	@echo "  style_check   check for complete and consistent style lists"
 	@echo "  package_check check for complete and consistent package lists"
+	@echo "  role_check    check for misformatted role keywords"
 	@echo "  spelling      spell-check the manual"
 
 # ------------------------------------------
@@ -98,6 +99,7 @@ html: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX)
 		env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\
 		env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\
 		env LC_ALL=C grep -n ' `[^`]\+<[a-z][^`]\+`[^_]' $(RSTDIR)/*.rst ;\
+		env LC_ALL=C grep -n ':\(ref\|doc\):[^`]' $(RSTDIR)/*.rst ;\
 		$(PYTHON) $(BUILDDIR)/utils/check-styles.py -s ../src -d src ;\
 		echo "############################################" ;\
 		deactivate ;\
@@ -179,6 +181,7 @@ pdf: xmlgen $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK)
 		env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\
 		env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst ;\
 		env LC_ALL=C grep -n ' `[^`]\+<[a-z][^`]\+`[^_]' $(RSTDIR)/*.rst ;\
+		env LC_ALL=C grep -n ':\(ref\|doc\):[^`]' $(RSTDIR)/*.rst ;\
 		$(PYTHON) utils/check-styles.py -s ../src -d src ;\
 		echo "############################################" ;\
 		deactivate ;\
@@ -227,6 +230,7 @@ char_check :
 role_check :
 	@( env LC_ALL=C grep -n ' :[a-z]\+`' $(RSTDIR)/*.rst && exit 1 || : )
 	@( env LC_ALL=C grep -n ' `[^`]\+<[a-z][^`]\+`[^_]' $(RSTDIR)/*.rst && exit 1 || : )
+	@( env LC_ALL=C grep -n ':\(ref\|doc\):[^`]' $(RSTDIR)/*.rst && exit 1 || : )
 
 link_check : $(VENV) html
 	@(\

doc/src/Build_extras.rst

@@ -1056,12 +1056,12 @@ additional details.
 
       .. code-block:: bash
 
-         -D PYTHON_EXECUTABLE=path   # path to Python executable to use
+         -D Python_EXECUTABLE=path   # path to Python executable to use
 
       Without this setting, CMake will guess the default Python version
       on your system.  To use a different Python version, you can either
       create a virtualenv, activate it and then run cmake.  Or you can
-      set the PYTHON_EXECUTABLE variable to specify which Python
+      set the Python_EXECUTABLE variable to specify which Python
       interpreter should be used.  Note note that you will also need to
       have the development headers installed for this version,
       e.g. python2-devel.

doc/src/Commands_pair.rst

@@ -220,8 +220,8 @@ OPT.
    * :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:`nb3b/screened <pair_nb3b_screened>`
+   * :doc:`nb3b/harmonic <pair_nb3b>`
+   * :doc:`nb3b/screened <pair_nb3b>`
    * :doc:`nm/cut (o) <pair_nm>`
    * :doc:`nm/cut/coul/cut (o) <pair_nm>`
    * :doc:`nm/cut/coul/long (o) <pair_nm>`

doc/src/Howto_pylammps.rst

@@ -133,7 +133,7 @@ to the location in the virtual environment with:
 
 .. code-block:: bash
 
-   cmake . -DPYTHON_EXECUTABLE=$(which python)
+   cmake . -DPython_EXECUTABLE=$(which python)
 
    # install LAMMPS package in virtualenv
    (testing) make install-python

doc/src/Howto_structured_data.rst

@@ -119,6 +119,45 @@ for example :doc:`dump yaml <dump>` or :doc:`fix ave/time <fix_ave_time>`
 Depending on the kind of data being written, organization of the data
 or the specific syntax used may change, but the principles are very
 similar and all files should be readable with a suitable YAML parser.
+A simple example for this is given below:
+
+.. code-block:: python
+
+   import yaml
+   try:
+       from yaml import CSafeLoader as YamlLoader
+   except ImportError:
+       from yaml import SafeLoader as YamlLoader
+
+   timesteps = []
+   with open("dump.yaml", "r") as f:
+       data = yaml.load_all(f, Loader=YamlLoader)
+
+       for d in data:
+           print('Processing timestep %d' % d['timestep'])
+           timesteps.append(d)
+
+   print('Read %d timesteps from yaml dump' % len(timesteps))
+   print('Second timestep: ', timesteps[1]['timestep'])
+   print('Box info: x: ' , timesteps[1]['box'][0], ' y:', timesteps[1]['box'][1], ' z:',timesteps[1]['box'][2])
+   print('First 5 per-atom columns: ', timesteps[1]['keywords'][0:5])
+   print('Corresponding 10th atom data: ', timesteps[1]['data'][9][0:5])
+
+The corresponding output for a YAML dump command added to the "melt" example is:
+
+.. parsed-literal::
+
+   Processing timestep 0
+   Processing timestep 50
+   Processing timestep 100
+   Processing timestep 150
+   Processing timestep 200
+   Processing timestep 250
+   Read 6 timesteps from yaml dump
+   Second timestep:  50
+   Box info: x:  [0, 16.795961913825074]  y: [0, 16.795961913825074]  z: [0, 16.795961913825074]
+   First 5 per-atom columns:  ['id', 'type', 'x', 'y', 'z']
+   Corresponding 10th atom data:  [10, 1, 4.43828, 0.968481, 0.108555]
 
 Processing scalar data with Python
 ----------------------------------

doc/src/fix_deposit.rst

@@ -17,12 +17,16 @@ Syntax
 * M = insert a single atom or molecule every M steps
 * seed = random # seed (positive integer)
 * one or more keyword/value pairs may be appended to args
-* keyword = *region* or *id* or *global* or *local* or *near* or *gaussian* or *attempt* or *rate* or *vx* or *vy* or *vz* or *target* or *mol* or *molfrac* or *rigid* or *shake* or *orient* or *units*
+* keyword = *region* or *var* or *set* or *id* or *global* or *local* or *near* or *gaussian* or *attempt* or *rate* or *vx* or *vy* or *vz* or *target* or *mol* or *molfrac* or *rigid* or *shake* or *orient* or *units*
 
   .. parsed-literal::
 
        *region* value = region-ID
          region-ID = ID of region to use as insertion volume
+       *var* value = name = variable name to evaluate for test of atom creation
+       *set* values = dim name
+         dim = *x* or *y* or *z*
+         name = name of variable to set with x, y, or z atom position
        *id* value = *max* or *next*
          max = atom ID for new atom(s) is max ID of all current atoms plus one
          next = atom ID for new atom(s) increments by one for every deposition
@@ -193,17 +197,19 @@ simulation that is "nearby" the chosen x,y position.  In this context,
 particles is less than the *delta* setting.
 
 Once a trial x,y,z position has been selected, the insertion is only
-performed if no current atom in the simulation is within a distance R
-of any atom in the new particle, including the effect of periodic
-boundary conditions if applicable.  R is defined by the *near*
-keyword.  Note that the default value for R is 0.0, which will allow
-atoms to strongly overlap if you are inserting where other atoms are
-present.  This distance test is performed independently for each atom
-in an inserted molecule, based on the randomly rotated configuration
-of the molecule.  If this test fails, a new random position within the
-insertion volume is chosen and another trial is made.  Up to Q
-attempts are made.  If the particle is not successfully inserted,
-LAMMPS prints a warning message.
+performed if both the *near* and *var* keywords are satisfied (see below).
+If either the *near* or the *var* keyword is not satisfied, a new random
+position within the insertion volume is chosen and another trial is made.
+Up to Q attempts are made.  If one or more particle insertions are not
+successful, LAMMPS prints a warning message.
+
+The *near* keyword ensures that no current atom in the simulation is within
+a distance R of any atom in the new particle, including the effect of
+periodic boundary conditions if applicable.  Note that the default value
+for R is 0.0, which will allow atoms to strongly overlap if you are
+inserting where other atoms are present.  This distance test is performed
+independently for each atom in an inserted molecule, based on the randomly
+rotated configuration of the molecule.
 
 .. note::
 
@@ -214,6 +220,24 @@ LAMMPS prints a warning message.
    existing particle.  LAMMPS will issue a warning if R is smaller than
    this value, based on the radii of existing and inserted particles.
 
+The *var* and *set* keywords can be used together to provide a criterion
+for accepting or rejecting the addition of an individual atom, based on its
+coordinates.  The *name* specified for the *var* keyword is the name of an
+:doc:`equal-style variable <variable>` that should evaluate to a zero or
+non-zero value based on one or two or three variables that will store the
+*x*, *y*, or *z* coordinates of an atom (one variable per coordinate).  If
+used, these other variables must be :doc:`internal-style variables
+<variable>` defined in the input script; their initial numeric value can be
+anything. They must be internal-style variables, because this command
+resets their values directly.  The *set* keyword is used to identify the
+names of these other variables, one variable for the *x*-coordinate of a
+created atom, one for *y*, and one for *z*.  When an atom is created, its
+:math:`(x,y,z)` coordinates become the values for any *set* variable that
+is defined.  The *var* variable is then evaluated.  If the returned value
+is 0.0, the atom is not created.  If it is non-zero, the atom is created.
+For an example of how to use these keywords, see the
+:doc:`create_atoms <create_atoms>`command.
+
 The *rate* option moves the insertion volume in the z direction (3d)
 or y direction (2d).  This enables particles to be inserted from a
 successively higher height over time.  Note that this parameter is
@@ -291,7 +315,7 @@ operation of the fix continues in an uninterrupted fashion.
 None of the :doc:`fix_modify <fix_modify>` options are relevant to this
 fix.  This fix computes a global scalar, which can be accessed by various
 output commands.  The scalar is the cumulative number of insertions.  The
-scalar value calculated by this fix is “intensive”.  No parameter of this
+scalar value calculated by this fix is "intensive".  No parameter of this
 fix can be used with the *start/stop* keywords of the :doc:`run <run>`
 command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
 

doc/src/fix_pimd.rst

@@ -137,6 +137,7 @@ normal-mode PIMD.  A value of *cmd* is for centroid molecular dynamics
    the real particle.
 
 .. note::
+
    Motion of the centroid can be effectively uncoupled from the other
    normal modes by scaling the fictitious masses to achieve a partial
    adiabatic separation.  This is called a Centroid Molecular Dynamics
@@ -148,9 +149,15 @@ normal-mode PIMD.  A value of *cmd* is for centroid molecular dynamics
    only the k > 0 modes are thermostatted, not the centroid degrees of
    freedom.
 
-Fix pimd/langevin supports *method* value *nmpimd* and *pimd*. The default value is *nmpimd*.
-If *method* is *nmpimd*, the normal mode representation is used to integrate the equations of motion. The exact solution of harmonic oscillator is used to propagate the free ring polymer part of the Hamiltonian.
-If *method* is *pimd*, the Cartesian representation is used to integrate the equations of motion. The harmonic force is added to the total force of the system, and the numerical integrator is used to propagate the Hamiltonian.
+.. versionadded:: TBD
+
+   Mode *pimd* added to fix pimd/langevin.
+
+Fix pimd/langevin supports the *method* values *nmpimd* and *pimd*. The default value is *nmpimd*.
+If *method* is *nmpimd*, the normal mode representation is used to integrate the equations of motion.
+The exact solution of harmonic oscillator is used to propagate the free ring polymer part of the Hamiltonian.
+If *method* is *pimd*, the Cartesian representation is used to integrate the equations of motion.
+The harmonic force is added to the total force of the system, and the numerical integrator is used to propagate the Hamiltonian.
 
 The keyword *integrator* specifies the Trotter splitting method used by *fix pimd/langevin*.
 See :ref:`(Liu) <Liu>` for a discussion on the OBABO and BAOAB splitting schemes. Typically
@@ -208,6 +215,7 @@ The keyword *thermostat* reads *style* and *seed* of thermostat for fix style *p
 be *PILE_L* (path integral Langevin equation local thermostat, as described in :ref:`Ceriotti <Ceriotti2>`), and *seed* should a positive integer number, which serves as the seed of the pseudo random number generator.
 
 .. note::
+
    The fix style *pimd/langevin* uses the stochastic PILE_L thermostat to control temperature. This thermostat works on the normal modes
    of the ring polymer. The *tau* parameter controls the centroid mode, and the *scale* parameter controls the non-centroid modes.
 
@@ -270,6 +278,7 @@ related tasks for each of the partitions, e.g.
    read_restart system_${ibead}.restart2
 
 .. note::
+
    Fix *pimd/langevin* dumps the Cartesian coordinates, but dumps the velocities and
    forces in the normal mode representation. If the Cartesian velocities and forces are
    needed, it is easy to perform the transformation when doing post-processing.

doc/src/fix_pour.rst

@@ -247,7 +247,7 @@ appropriately.
 None of the :doc:`fix_modify <fix_modify>` options are relevant to this
 fix.  This fix computes a global scalar, which can be accessed by various
 output commands.  The scalar is the cumulative number of insertions.  The
-scalar value calculated by this fix is “intensive”.  No parameter
+scalar value calculated by this fix is "intensive".  No parameter
 of this fix can be used with the *start/stop* keywords of the
 :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
 

doc/src/fix_srd.rst

@@ -81,10 +81,10 @@ used in conjunction with the SRD model.
 These 3 papers give more details on how the SRD model is implemented
 in LAMMPS.  :ref:`(Petersen) <Petersen1>` describes pure SRD fluid
 systems.  :ref:`(Bolintineanu1) <Bolintineanu1>` describes models
-where pure SRD fluids :ref:interact with boundary walls.
+where pure SRD fluids interact with boundary walls.
 :ref:`(Bolintineanu2) <Bolintineanu2>` describes mixture models where
 large colloidal particles are solvated by an SRD fluid.  See the
-``examples/srd`` :ref:directory for sample input scripts.
+``examples/srd`` directory for sample input scripts.
 
 This fix does two things:
 

doc/src/improper_amoeba.rst

@@ -68,8 +68,8 @@ for more info.
 Related commands
 """"""""""""""""
 
-:doc:`improper_coeff <improper_coeff>`, `improper_harmonic
-:doc:<improper_harmonic>`
+:doc:`improper_coeff <improper_coeff>`,
+:doc:`improper_harmonic <improper_harmonic>`
 
 Default
 """""""

doc/src/pair_reaxff.rst

@@ -72,8 +72,7 @@ from LAMMPS after the 12 December 2018 version.
 
 LAMMPS provides several different versions of ffield.reax in its
 potentials dir, each called potentials/ffield.reax.label.  These are
-documented in potentials/README.reax.  The default ffield.reax
-contains parameterizations for the following elements: C, H, O, N.
+documented in potentials/README.reax.
 
 The format of these files is identical to that used originally by van
 Duin.  We have tested the accuracy of *pair_style reaxff* potential
@@ -110,12 +109,14 @@ control variable.  The format of the control file is described below.
    not agree.
 
 Examples using *pair_style reaxff* are provided in the examples/reax
-subdirectory.
+directory and its subdirectories.
 
-Use of this pair style requires that a charge be defined for every
-atom.  See the :doc:`atom_style <atom_style>` and
-:doc:`read_data <read_data>` commands for details on how to specify
-charges.
+Use of this pair style requires using an :doc:`atom_style <atom_style>`
+that includes a per-atom charge property *or* using
+:doc:`fix property/atom q <fix_property_atom>`.  Charges can be set
+via :doc:`read_data <read_data>` or :doc:`set <set>`.  Using an initial
+charge that is close to the result of charge equilibration will speed
+up that process.
 
 The ReaxFF parameter files provided were created using a charge
 equilibration (QEq) model for handling the electrostatic interactions.

doc/src/pair_style.rst

@@ -297,8 +297,8 @@ accelerated styles exist.
 * :doc:`morse/soft <pair_morse>` - Morse potential with a soft core
 * :doc:`multi/lucy <pair_multi_lucy>` - DPD potential with density-dependent force
 * :doc:`multi/lucy/rx <pair_multi_lucy_rx>` - reactive DPD potential with density-dependent force
-* :doc:`nb3b/harmonic <pair_nb3b_harmonic>` - non-bonded 3-body harmonic potential
-* :doc:`nb3b/screened <pair_nb3b_screened>` - non-bonded 3-body screened harmonic potential
+* :doc:`nb3b/harmonic <pair_nb3b>` - non-bonded 3-body harmonic potential
+* :doc:`nb3b/screened <pair_nb3b>` - non-bonded 3-body screened harmonic potential
 * :doc:`nm/cut <pair_nm>` - N-M potential
 * :doc:`nm/cut/coul/cut <pair_nm>` - N-M potential with cutoff Coulomb
 * :doc:`nm/cut/coul/long <pair_nm>` - N-M potential with long-range Coulomb

doc/utils/sphinx-config/LAMMPSLexer.py

@@ -76,12 +76,12 @@ class LAMMPSLexer(RegexLexer):
             include('conditionals'),
             include('keywords'),
             (r'#.*?\n', Comment),
-            ('"', String, 'string'),
-            ('\'', String, 'single_quote_string'),
+            (r'"', String, 'string'),
+            (r'\'', String, 'single_quote_string'),
             (r'[0-9]+:[0-9]+(:[0-9]+)?', Number),
             (r'[0-9]+(\.[0-9]+)?([eE]\-?[0-9]+)?', Number),
-            ('\$?\(', Name.Variable, 'expression'),
-            ('\$\{', Name.Variable, 'variable'),
+            (r'\$?\(', Name.Variable, 'expression'),
+            (r'\$\{', Name.Variable, 'variable'),
             (r'[\w_\.\[\]]+', Name),
             (r'\$[\w_]+', Name.Variable),
             (r'\s+', Whitespace),
@@ -97,21 +97,21 @@ class LAMMPSLexer(RegexLexer):
         ]
         ,
         'variable' : [
-            ('[^\}]+', Name.Variable),
-            ('\}', Name.Variable, '#pop'),
+            (r'[^\}]+', Name.Variable),
+            (r'\}', Name.Variable, '#pop'),
         ],
         'string' : [
-            ('[^"]+', String),
-            ('"', String, '#pop'),
+            (r'[^"]+', String),
+            (r'"', String, '#pop'),
         ],
         'single_quote_string' : [
-            ('[^\']+', String),
-            ('\'', String, '#pop'),
+            (r'[^\']+', String),
+            (r'\'', String, '#pop'),
         ],
         'expression' : [
-            ('[^\(\)]+', Name.Variable),
-            ('\(', Name.Variable, 'expression'),
-            ('\)', Name.Variable, '#pop'),
+            (r'[^\(\)]+', Name.Variable),
+            (r'\(', Name.Variable, 'expression'),
+            (r'\)', Name.Variable, '#pop'),
         ],
         'modify_cmd' : [
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),

examples/balance/in.balance

@@ -50,5 +50,6 @@ fix             10 all balance 50 0.9 rcb
 
 thermo_style    custom step temp epair press f_10[3] f_10
 thermo          100
+timestep        0.001
 
 run             10000

examples/balance/in.balance.bond.fast

@@ -59,5 +59,6 @@ fix             10 all balance 50 0.9 rcb
 
 thermo_style    custom step temp epair press f_10[3] f_10
 thermo          100
+timestep        0.001
 
 run             10000

examples/balance/in.balance.bond.slow

@@ -58,5 +58,6 @@ fix             10 all balance 50 0.9 rcb
 
 thermo_style    custom step temp epair press f_10[3] f_10
 thermo          100
+timestep        0.001
 
 run             40000

examples/balance/log.27Nov18.balance.bond.fast.g++.2

@@ -1,242 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d circle of particles inside a box with LJ walls
-
-variable        b index 0
-
-variable	x index 50
-variable	y index 20
-variable	d index 20
-variable	v index 5
-variable	w index 2
-
-units		lj
-dimension       2
-atom_style	bond
-boundary        f f p
-
-lattice		hex 0.85
-Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
-region		box block 0 $x 0 $y -0.5 0.5
-region		box block 0 50 0 $y -0.5 0.5
-region		box block 0 50 0 20 -0.5 0.5
-create_box	1 box bond/types 1 extra/bond/per/atom 6
-Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
-  2 by 1 by 1 MPI processor grid
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 10
-create_atoms	1 region circle
-Created 361 atoms
-  Time spent = 0.000778913 secs
-mass		1 1.0
-
-velocity	all create 0.5 87287 loop geom
-velocity        all set $v $w 0 sum yes
-velocity        all set 5 $w 0 sum yes
-velocity        all set 5 2 0 sum yes
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
-
-bond_style      harmonic
-bond_coeff      1 10.0 1.2
-
-# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
-
-special_bonds   lj/coul 0 1 1
-  0 = max # of 1-2 neighbors
-  1 = max # of special neighbors
-create_bonds    many all all 1 1.0 1.5
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 42 29 1
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) command create_bonds, occasional
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/2d
-      bin: standard
-  (2) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Added 1014 bonds, new total = 1014
-  6 = max # of 1-2 neighbors
-  6 = max # of special neighbors
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
-
-comm_style      tiled
-comm_modify     cutoff 10.0   # because bonds stretch a long ways
-fix             10 all balance 50 0.9 rcb
-
-#compute         1 all property/atom proc
-#variable        p atom (c_1%10)+1
-#dump            2 all custom 50 tmp.dump id v_p x y z
-
-#dump            3 all image 50 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
-#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
-#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
-
-thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100
-
-run		10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 10
-  binsize = 1.4, bins = 42 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.167 | 5.177 Mbytes
-Step Temp E_pair Press f_10[3] f_10 
-       0    25.701528   -2.2032569    3.1039469            2    1.0193906 
-     100    27.623422    -6.228166    2.6542136    1.0803324    1.0027701 
-     200     33.35302   -15.746749    3.2018248    1.1246537    1.0027701 
-     300     39.17734     -24.1557    4.9116986    1.1468144    1.0027701 
-     400    41.660701   -27.615203    8.6214678    1.2077562    1.0027701 
-     500    37.154935   -24.096954    3.2656298    1.2243767    1.0083102 
-     600    35.062196   -21.527799    2.3688444    1.1800554    1.0027701 
-     700    36.962955   -22.265373    3.0233424    1.1800554    1.0083102 
-     800    38.514356   -24.625735    5.2876402    1.2077562    1.0027701 
-     900    37.840168   -24.069158     4.443617    1.2022161    1.0083102 
-    1000    36.429396   -23.978878    7.2603394    1.1966759    1.0027701 
-    1100     34.75827   -22.743232    6.6304628    1.1745152    1.0083102 
-    1200    31.057199    -21.46544    3.7869701    1.1634349    1.0083102 
-    1300    33.127345   -22.426161     5.824726    1.0858726    1.0027701 
-    1400    31.678654   -21.604473    3.2219261    1.0360111    1.0083102 
-    1500    28.345212   -18.030807   0.93335223    1.1191136    1.0027701 
-    1600    26.031412   -15.389052   0.82549542    1.1080332    1.0027701 
-    1700    25.082832    -13.48625    1.0006592    1.0858726    1.0027701 
-    1800    25.673875   -13.965883   0.54607043    1.0692521    1.0027701 
-    1900    26.530842   -13.979318    2.0285449    1.1024931    1.0027701 
-    2000    25.910771   -14.244515    1.9592232    1.1191136    1.0027701 
-    2100    28.505636   -16.220559    1.7154775    1.1191136    1.0027701 
-    2200    28.142753   -15.564302    2.9946076    1.1135734    1.0027701 
-    2300    26.606225   -13.734442    1.4589278    1.0083102    1.0083102 
-    2400    25.664988   -12.389759    1.3450183    1.0360111    1.0027701 
-    2500    25.145328   -11.815173   0.48162788    1.0360111    1.0027701 
-    2600    26.654868   -13.916929    2.8361012    1.0581717    1.0083102 
-    2700      27.3758   -15.495452    4.1206412    1.0360111    1.0027701 
-    2800     23.60864   -14.520038    1.8948923    1.0193906    1.0027701 
-    2900    20.604557   -12.901121   0.17526991    1.0138504    1.0027701 
-    3000    20.852473   -12.756946  -0.44987285    1.0360111    1.0027701 
-    3100    21.934986   -12.797691   0.76186765    1.0415512    1.0027701 
-    3200    23.293263   -12.368233  0.021937309    1.0526316    1.0027701 
-    3300    22.091492    -10.88605  0.013006632    1.0415512    1.0083102 
-    3400    23.535429   -10.937804    2.0738989    1.0360111    1.0027701 
-    3500    24.503573   -12.202994     1.126785    1.0581717    1.0027701 
-    3600     23.54503   -12.745709   0.39022194    1.0858726    1.0027701 
-    3700    22.658187   -10.986188  -0.18869692    1.0692521    1.0027701 
-    3800    21.282045   -9.7879088 -0.061253454    1.0193906    1.0027701 
-    3900    20.571754   -9.1157993   -1.0178917    1.0526316    1.0027701 
-    4000    23.779702   -10.230328    1.0778525    1.0581717    1.0083102 
-    4100    23.675854    -10.63724   0.59402249    1.0415512    1.0027701 
-    4200    24.058963    -11.89505    0.3866378    1.0526316    1.0027701 
-    4300    22.683721   -11.358978    1.8269036    1.0470914    1.0083102 
-    4400    23.002345   -11.081443    0.4529456    1.0415512    1.0027701 
-    4500    21.984542   -10.233276  -0.60718244    1.0415512    1.0083102 
-    4600    22.079237    -9.979061   0.53013572    1.0415512    1.0027701 
-    4700    22.336961   -10.323583  -0.37512832    1.0249307    1.0027701 
-    4800    23.351699   -10.143724   0.95694397    1.0470914    1.0027701 
-    4900    23.643954   -10.687354    1.6062522    1.0858726    1.0083102 
-    5000    25.158132   -11.532398    1.3083639    1.0914127    1.0027701 
-    5100    23.755521   -10.978548   0.60587307    1.0470914    1.0027701 
-    5200    21.842692   -10.443216  -0.41185899    1.0637119    1.0027701 
-    5300    22.828066   -10.871114    1.1754353    1.0470914    1.0027701 
-    5400    24.883977    -12.39165   0.65101173    1.0470914    1.0027701 
-    5500    22.908286   -11.419431    1.4712698    1.0637119    1.0027701 
-    5600    22.718634   -12.083974    1.5706808    1.0526316    1.0027701 
-    5700    23.080763   -11.464882    1.2979578    1.0304709    1.0083102 
-    5800    21.877026   -11.483185     0.279772    1.0360111    1.0027701 
-    5900    22.526809   -10.868636   0.37121786    1.0637119    1.0083102 
-    6000    22.908857   -10.311118   0.58244569    1.0526316    1.0083102 
-    6100    22.399847   -10.222706   0.87875674    1.0858726    1.0027701 
-    6200    22.623463   -10.035541  -0.25811274    1.0304709    1.0027701 
-    6300    21.518006   -10.017552  -0.98187611    1.0470914    1.0083102 
-    6400    21.269816   -11.297716   0.20058535    1.0138504    1.0027701 
-    6500    23.362834   -11.263306   0.47670072    1.0692521    1.0027701 
-    6600    23.705236   -12.358492  -0.63286237    1.0027701    1.0027701 
-    6700    22.410623   -10.849516   0.57027834    1.0581717    1.0083102 
-    6800    21.661639   -9.3981379   0.38726515    1.0470914    1.0027701 
-    6900    21.856521   -8.8451751  0.053822789    1.0304709    1.0027701 
-    7000    21.069495   -8.6443387  -0.10412144    1.0193906    1.0027701 
-    7100    22.305494   -10.098469  -0.22662961    1.0581717    1.0027701 
-    7200     23.52884   -11.055929 -0.099869868    1.0692521    1.0027701 
-    7300    24.042008   -11.411758    2.0528788    1.0415512    1.0027701 
-    7400    22.870777   -12.408763   0.33346225    1.0249307    1.0027701 
-    7500    21.290152   -10.963058   0.26940112    1.0083102    1.0027701 
-    7600    21.702686    -10.36214   0.84057004    1.0083102    1.0027701 
-    7700    22.478034   -10.832724  -0.70855164    1.0747922    1.0027701 
-    7800    22.856853   -11.161008  -0.88354803    1.0083102    1.0083102 
-    7900    22.579842   -10.789899   0.40865274    1.0360111    1.0027701 
-    8000    24.364281   -12.116023  -0.44788445    1.0249307    1.0083102 
-    8100    22.993409   -10.261331   0.44712215    1.0193906    1.0027701 
-    8200    23.006207   -10.723372    1.2357091    1.0415512    1.0083102 
-    8300    23.292233   -10.041314     2.143692    1.0581717    1.0027701 
-    8400    21.658087   -10.089378  -0.25838681    1.0083102    1.0027701 
-    8500    23.268456   -10.356603  0.089787317    1.0526316    1.0083102 
-    8600    22.572019    -10.32801   0.12320758    1.0526316    1.0027701 
-    8700    22.970465   -10.662456   0.57027398    1.0581717    1.0083102 
-    8800    23.515552   -10.415842    1.0048598    1.0138504    1.0083102 
-    8900    22.733961   -10.343495   0.19917627    1.0360111    1.0083102 
-    9000    21.835458   -9.8740971   -1.0653164    1.0193906    1.0027701 
-    9100    22.062821   -9.2303832   0.21428267    1.0415512    1.0083102 
-    9200    23.020404   -10.321542  -0.48757848    1.0193906    1.0083102 
-    9300    22.529362   -9.2916938   0.57056277    1.0415512    1.0027701 
-    9400    23.301911   -10.538876   0.80637627    1.0138504    1.0027701 
-    9500    21.984286   -9.4754676  -0.19048233    1.0193906    1.0027701 
-    9600    23.710224   -10.274983   0.72268146    1.0249307    1.0027701 
-    9700    22.317038   -9.3509008  -0.45727658    1.0360111    1.0027701 
-    9800     23.41615   -10.026331  -0.45909049    1.0415512    1.0027701 
-    9900    22.130299    -11.18528  -0.15359132    1.0747922    1.0027701 
-   10000    23.273859   -11.337403    0.4036321    1.0304709    1.0083102 
-Loop time of 1.18289 on 2 procs for 10000 steps with 361 atoms
-
-Performance: 3652073.393 tau/day, 8453.874 timesteps/s
-97.0% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.25191    | 0.25685    | 0.2618     |   1.0 | 21.71
-Bond    | 0.097655   | 0.098332   | 0.099009   |   0.2 |  8.31
-Neigh   | 0.53258    | 0.53993    | 0.54728    |   1.0 | 45.65
-Comm    | 0.13457    | 0.15372    | 0.17288    |   4.9 | 13.00
-Output  | 0.0013587  | 0.0016007  | 0.0018427  |   0.6 |  0.14
-Modify  | 0.074109   | 0.074314   | 0.074518   |   0.1 |  6.28
-Other   |            | 0.05813    |            |       |  4.91
-
-Nlocal:    180.5 ave 182 max 179 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    172.5 ave 175 max 170 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    1421 ave 1488 max 1354 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 2842
-Ave neighs/atom = 7.87258
-Ave special neighs/atom = 5.61773
-Neighbor list builds = 4884
-Dangerous builds = 0
-Total wall time: 0:00:01

examples/balance/log.27Nov18.balance.bond.fast.g++.4

@@ -1,242 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d circle of particles inside a box with LJ walls
-
-variable        b index 0
-
-variable	x index 50
-variable	y index 20
-variable	d index 20
-variable	v index 5
-variable	w index 2
-
-units		lj
-dimension       2
-atom_style	bond
-boundary        f f p
-
-lattice		hex 0.85
-Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
-region		box block 0 $x 0 $y -0.5 0.5
-region		box block 0 50 0 $y -0.5 0.5
-region		box block 0 50 0 20 -0.5 0.5
-create_box	1 box bond/types 1 extra/bond/per/atom 6
-Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
-  2 by 2 by 1 MPI processor grid
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 10
-create_atoms	1 region circle
-Created 361 atoms
-  Time spent = 0.00067687 secs
-mass		1 1.0
-
-velocity	all create 0.5 87287 loop geom
-velocity        all set $v $w 0 sum yes
-velocity        all set 5 $w 0 sum yes
-velocity        all set 5 2 0 sum yes
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
-
-bond_style      harmonic
-bond_coeff      1 10.0 1.2
-
-# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
-
-special_bonds   lj/coul 0 1 1
-  0 = max # of 1-2 neighbors
-  1 = max # of special neighbors
-create_bonds    many all all 1 1.0 1.5
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 42 29 1
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) command create_bonds, occasional
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/2d
-      bin: standard
-  (2) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Added 1014 bonds, new total = 1014
-  6 = max # of 1-2 neighbors
-  6 = max # of special neighbors
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
-
-comm_style      tiled
-comm_modify     cutoff 10.0   # because bonds stretch a long ways
-fix             10 all balance 50 0.9 rcb
-
-#compute         1 all property/atom proc
-#variable        p atom (c_1%10)+1
-#dump            2 all custom 50 tmp.dump id v_p x y z
-
-#dump            3 all image 50 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
-#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
-#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
-
-thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100
-
-run		10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 10
-  binsize = 1.4, bins = 42 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.122 | 5.141 | 5.174 Mbytes
-Step Temp E_pair Press f_10[3] f_10 
-       0    25.701528   -2.2032569    3.1039469    3.2354571    1.0526316 
-     100    27.623422    -6.228166    2.6542136    1.2631579    1.0083102 
-     200     33.35302   -15.746749    3.2018248    1.2963989    1.0193906 
-     300     39.17734     -24.1557    4.9116986    1.2963989    1.0193906 
-     400    41.660701   -27.615203    8.6214679    1.3518006    1.0083102 
-     500    37.154928   -24.096946    3.2656177    1.3296399    1.0304709 
-     600    35.059873   -21.524223    2.3729526    1.3296399    1.0083102 
-     700    36.735117   -22.012675     3.266197    1.3296399    1.0083102 
-     800    39.218223   -25.076176    4.7162461    1.4182825    1.0193906 
-     900    38.003628   -24.598176    3.4651756    1.4958449    1.0083102 
-    1000    37.599298   -25.117714    4.6714491    1.2963989    1.0193906 
-    1100    35.587211   -24.476201    4.8766816    1.2077562    1.0083102 
-    1200     33.05745   -21.457847    4.7304313    1.2188366    1.0193906 
-    1300    35.505899   -20.103017    7.0543469    1.1523546    1.0193906 
-    1400    32.687958   -18.411286    2.8022421    1.1523546    1.0083102 
-    1500    30.681103   -13.979491    1.5780815    1.1523546    1.0083102 
-    1600    28.134276   -12.408217    1.4370834    1.2188366    1.0193906 
-    1700    29.150676   -12.486223    1.7118526    1.1745152    1.0083102 
-    1800    29.456937   -11.386522    2.0484739    1.1966759    1.0193906 
-    1900    28.029998   -11.168436   0.38519481    1.1080332    1.0193906 
-    2000    29.476997   -12.337678    1.8878345    1.1523546    1.0083102 
-    2100    30.113294   -12.201714    2.8003366    1.1634349    1.0193906 
-    2200    31.599067   -13.710787    2.5654923    1.2188366    1.0083102 
-    2300    31.333799   -12.269386    1.9573739    1.1412742    1.0193906 
-    2400    28.587094    -10.98229     2.090581    1.1745152    1.0083102 
-    2500    28.012332   -11.416553    2.3293146    1.1855956    1.0083102 
-    2600    28.703189    -13.33369    2.7247345    1.1080332    1.0083102 
-    2700    26.933934   -13.546384   0.71447362    1.0415512    1.0304709 
-    2800    24.556936   -12.231427  0.012081842    1.0526316    1.0193906 
-    2900    24.362943   -10.921093   -0.6063159    1.0858726    1.0193906 
-    3000    24.583358   -10.025143   0.35975315    1.0637119    1.0083102 
-    3100    26.119046   -10.124317   0.75140102    1.0415512    1.0193906 
-    3200    27.665317   -11.418452   0.39942176    1.1301939    1.0083102 
-    3300    27.771434   -9.9777413   0.94693011    1.1080332    1.0083102 
-    3400    25.692188   -9.9016885    2.2582772    1.0415512    1.0083102 
-    3500    27.009276   -10.504438   0.98279258    1.1301939    1.0083102 
-    3600    26.082843   -9.4359595 -0.030819747    1.1301939    1.0083102 
-    3700    23.956851   -8.4601884  -0.45748969    1.0858726    1.0304709 
-    3800     24.92141   -8.3315871  -0.19512647    1.0969529    1.0083102 
-    3900    26.048044   -9.6299934   0.40522014    1.0858726    1.0083102 
-    4000    26.558961   -10.032084   0.56213613    1.1745152    1.0083102 
-    4100    26.949686   -10.133598    1.0140825    1.0747922    1.0083102 
-    4200    25.868196   -9.3971859    1.2758465    1.0969529    1.0083102 
-    4300    24.563369   -9.5992996   0.17389949    1.1191136    1.0193906 
-    4400    24.032818   -10.002668   0.10233743    1.0969529    1.0083102 
-    4500    25.281577    -9.948799    0.7590423    1.1523546    1.0083102 
-    4600    25.010901   -10.195479  -0.24424931    1.0747922    1.0193906 
-    4700    25.062368   -9.2973021    1.1755931    1.0858726    1.0193906 
-    4800     25.70912    -8.890895    1.0780397    1.1080332    1.0193906 
-    4900    26.027757   -10.205469    1.0644859    1.1080332    1.0083102 
-    5000    25.845739   -9.8511049   0.49059257    1.1301939    1.0193906 
-    5100    25.614064   -9.0396911   0.40825814    1.0526316    1.0304709 
-    5200    25.548135    -9.000613   0.81571441    1.1080332    1.0083102 
-    5300    26.592601   -9.2385129    1.4983434    1.0637119    1.0193906 
-    5400    26.230779   -9.8226036    1.0072462    1.0858726    1.0083102 
-    5500    26.809887   -9.9569954    1.4074968    1.0415512    1.0083102 
-    5600    25.722206   -10.240487   -0.5216434    1.0747922    1.0193906 
-    5700    24.973866   -9.0820997   0.92104357    1.0193906    1.0083102 
-    5800    24.257134   -9.5439897  -0.75290789    1.0858726    1.0083102 
-    5900    25.524917   -8.9920216    1.2049479    1.1191136    1.0083102 
-    6000    24.816532   -9.5865764  -0.66634446    1.0637119    1.0193906 
-    6100    27.034385   -9.4017037    1.0769494    1.0969529    1.0083102 
-    6200     24.19144   -8.2292864   0.97913204    1.0415512    1.0193906 
-    6300    26.112877   -9.1531212   0.77578963    1.0526316    1.0193906 
-    6400    25.820541   -9.9662231 -0.092724413    1.0969529    1.0193906 
-    6500    26.181404   -9.5875764  -0.30106405    1.1634349    1.0083102 
-    6600    27.770851   -8.8366116   0.94545206    1.0304709    1.0193906 
-    6700    26.065489   -9.8223382   0.24640067    1.0526316    1.0193906 
-    6800    27.468165   -10.160923    2.7263738    1.0747922    1.0304709 
-    6900    27.317955   -10.356911     1.131609    1.0526316    1.0304709 
-    7000    26.343789   -9.9153453    1.0385354    1.0858726    1.0193906 
-    7100    24.366577   -8.9243936   0.37685043    1.0526316    1.0193906 
-    7200    25.570042   -8.9195237   0.44206575    1.0637119    1.0193906 
-    7300    24.635046   -8.4524117  -0.20581694    1.0193906    1.0193906 
-    7400    27.161863   -7.9885934    1.1323072    1.0858726    1.0193906 
-    7500      26.8044   -9.5703931   0.69476535    1.0858726    1.0193906 
-    7600    27.381006   -10.702178  -0.20230101    1.0526316    1.0083102 
-    7700    26.507406    -9.828117   0.50115907    1.0415512    1.0193906 
-    7800    25.945271   -8.9912842   0.89121191    1.0747922    1.0083102 
-    7900    24.498681   -7.7193231  -0.63874494    1.0858726    1.0083102 
-    8000    24.517408   -7.6046107  -0.91642337    1.0415512    1.0083102 
-    8100    26.388387   -8.1883906  0.093136981    1.1080332    1.0193906 
-    8200    26.261054   -8.7223732 -0.086859057    1.0747922    1.0083102 
-    8300    26.287026   -9.2583895   0.79506804    1.0858726    1.0083102 
-    8400    24.691375   -9.0701909  -0.40058151    1.0637119    1.0193906 
-    8500    25.390612   -7.9499801   0.59874113    1.1412742    1.0193906 
-    8600     26.84383   -8.5520984   0.37618599    1.0637119    1.0083102 
-    8700    25.685137    -7.688836  0.035978149    1.0415512    1.0193906 
-    8800    26.614591   -9.0444146   0.20671465    1.0193906    1.0083102 
-    8900    25.782718   -8.2594705   0.54378816    1.0747922    1.0304709 
-    9000    26.026886   -8.6777252   0.25418163    1.1191136    1.0083102 
-    9100    27.246916   -9.0307861     1.211131    1.0526316    1.0193906 
-    9200    27.282948    -9.180029 -0.0056269613    1.0747922    1.0083102 
-    9300    27.029692   -8.7791461   0.35971649    1.0304709    1.0083102 
-    9400    26.549013   -7.5083174   0.77607249    1.0969529    1.0193906 
-    9500    25.533731   -9.2763668   0.28360762    1.0969529    1.0083102 
-    9600    27.997538   -9.2766769    1.6968428    1.0637119    1.0083102 
-    9700    26.977436     -9.21372    1.8007256    1.0637119    1.0083102 
-    9800    25.547091   -9.1024445  -0.29158273    1.0969529    1.0193906 
-    9900    26.378841   -8.7645665    1.0385835    1.1080332    1.0083102 
-   10000    26.699368   -8.5450739   0.19591452    1.0526316    1.0193906 
-Loop time of 0.916576 on 4 procs for 10000 steps with 361 atoms
-
-Performance: 4713193.307 tau/day, 10910.170 timesteps/s
-92.2% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.10915    | 0.12374    | 0.14167    |   3.5 | 13.50
-Bond    | 0.047075   | 0.049849   | 0.054161   |   1.2 |  5.44
-Neigh   | 0.31176    | 0.3246     | 0.3384     |   1.7 | 35.41
-Comm    | 0.24271    | 0.26717    | 0.30549    |   4.9 | 29.15
-Output  | 0.0017068  | 0.0021075  | 0.0031145  |   1.3 |  0.23
-Modify  | 0.064639   | 0.065705   | 0.067641   |   0.5 |  7.17
-Other   |            | 0.08341    |            |       |  9.10
-
-Nlocal:    90.25 ave 92 max 89 min
-Histogram: 1 0 0 2 0 0 0 0 0 1
-Nghost:    248.25 ave 264 max 230 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    569.5 ave 657 max 519 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-
-Total # of neighbors = 2278
-Ave neighs/atom = 6.31025
-Ave special neighs/atom = 5.61773
-Neighbor list builds = 4964
-Dangerous builds = 14
-Total wall time: 0:00:00

examples/balance/log.27Nov18.balance.bond.slow.g++.2

@@ -1,541 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d circle of particles inside a box with LJ walls
-
-variable        b index 0
-
-variable	x index 50
-variable	y index 20
-variable	d index 20
-
-# careful not to slam into wall too hard
-
-variable	v index 0.3
-variable	w index 0.08
-
-units		lj
-dimension       2
-atom_style	bond
-boundary        f f p
-
-lattice		hex 0.85
-Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
-region		box block 0 $x 0 $y -0.5 0.5
-region		box block 0 50 0 $y -0.5 0.5
-region		box block 0 50 0 20 -0.5 0.5
-create_box	1 box bond/types 1 extra/bond/per/atom 6
-Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
-  2 by 1 by 1 MPI processor grid
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 10
-create_atoms	1 region circle
-Created 361 atoms
-  Time spent = 0.000762701 secs
-mass		1 1.0
-
-velocity	all create 0.5 87287 loop geom
-velocity        all set $v $w 0 sum yes
-velocity        all set 0.3 $w 0 sum yes
-velocity        all set 0.3 0.08 0 sum yes
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
-
-bond_style      harmonic
-bond_coeff      1 10.0 1.2
-
-create_bonds    many all all 1 1.0 1.5
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 42 29 1
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) command create_bonds, occasional
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/2d
-      bin: standard
-  (2) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Added 1014 bonds, new total = 1014
-  6 = max # of 1-2 neighbors
-  30 = max # of 1-3 neighbors
-  180 = max # of 1-4 neighbors
-  36 = max # of special neighbors
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
-
-comm_style      tiled
-fix             10 all balance 50 0.9 rcb
-
-#compute         1 all property/atom proc
-#variable        p atom (c_1%10)+1
-#dump            2 all custom 50 tmp.dump id v_p x y z
-
-#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
-#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
-#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
-
-thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100
-
-run		40000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 42 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.079 | 7.108 | 7.137 Mbytes
-Step Temp E_pair Press f_10[3] f_10 
-       0   0.57437856            0   0.26099453            2    1.0193906 
-     100   0.29756515            0   0.10149401    1.0027701    1.0027701 
-     200   0.35394813            0  0.075159099    1.0027701    1.0083102 
-     300   0.39245849            0  0.033002384    1.0027701    1.0027701 
-     400   0.34078347            0 -0.020825841    1.0083102    1.0027701 
-     500   0.35201095            0 -0.062637506    1.0027701    1.0027701 
-     600   0.34014717            0  -0.11122965    1.0249307    1.0027701 
-     700    0.3323524            0  -0.11598015    1.0083102    1.0027701 
-     800   0.35116047            0 -0.096162395    1.0138504    1.0027701 
-     900   0.35695352            0  -0.01385176    1.0249307    1.0027701 
-    1000   0.36986539            0  0.056772858    1.0027701    1.0027701 
-    1100   0.34584644            0  0.084941323    1.0138504    1.0027701 
-    1200   0.31921435            0   0.10545078    1.0138504    1.0027701 
-    1300   0.32952819            0     0.124902    1.0027701    1.0027701 
-    1400   0.34497365            0   0.12662081    1.0138504    1.0027701 
-    1500   0.33429243            0  0.096230972    1.0193906    1.0027701 
-    1600   0.33765387            0  0.025800542    1.0193906    1.0027701 
-    1700   0.35134464            0  -0.04422593    1.0083102    1.0027701 
-    1800   0.35003859            0 -0.096745576    1.0083102    1.0083102 
-    1900   0.33839618            0 -0.095465943    1.0027701    1.0027701 
-    2000   0.33732078            0 -0.094652802    1.0027701    1.0027701 
-    2100   0.34552238            0 -0.076729261    1.0083102    1.0027701 
-    2200   0.34893142            0 -0.036853228    1.0083102    1.0083102 
-    2300   0.35379341            0  0.021124847    1.0193906    1.0027701 
-    2400   0.34829744            0   0.09230184    1.0027701    1.0027701 
-    2500   0.33038141            0    0.1399855    1.0027701    1.0083102 
-    2600   0.30983019            0   0.12754742    1.0083102    1.0027701 
-    2700   0.32992561            0   0.10485138    1.0193906    1.0027701 
-    2800   0.34604747            0  0.066174138    1.0083102    1.0027701 
-    2900    0.3444791            0  0.036590652    1.0083102    1.0083102 
-    3000   0.34721342            0 -0.023793368    1.0138504    1.0027701 
-    3100   0.33404314            0  -0.08374223    1.0083102    1.0027701 
-    3200   0.33019355            0  -0.12715599    1.0083102    1.0027701 
-    3300   0.33515177            0  -0.12217394    1.0083102    1.0027701 
-    3400   0.33628481            0 -0.070877624    1.0083102    1.0027701 
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-   28000   0.32300727            0 -0.0004153384    1.0138504    1.0027701 
-   28100   0.32147461            0 -0.0058543412    1.0083102    1.0083102 
-   28200   0.35532383            0  0.013646951    1.0083102    1.0083102 
-   28300   0.31507942            0  0.026532255    1.0083102    1.0027701 
-   28400   0.32711006            0  0.033214981    1.0083102    1.0027701 
-   28500   0.34472462            0  0.028050837    1.0027701    1.0027701 
-   28600   0.33708059            0  0.019115676    1.0027701    1.0027701 
-   28700   0.34478087            0  0.023743689    1.0193906    1.0027701 
-   28800   0.34546686            0 0.0081772997    1.0083102    1.0027701 
-   28900   0.34004886            0  0.017771865    1.0138504    1.0027701 
-   29000   0.33604232            0 -0.010505671    1.0027701    1.0027701 
-   29100   0.33541374            0 -0.016273261    1.0027701    1.0027701 
-   29200   0.34347489            0 -0.010002306    1.0083102    1.0027701 
-   29300   0.34083904            0 0.0089701784    1.0083102    1.0027701 
-   29400   0.34846892            0  0.020765104    1.0027701    1.0027701 
-   29500    0.3416255            0  0.022650856    1.0083102    1.0027701 
-   29600   0.33725496            0  0.020693083    1.0027701    1.0027701 
-   29700   0.34480638            0  0.024317128    1.0138504    1.0027701 
-   29800   0.31459471            0  0.023097895    1.0027701    1.0027701 
-   29900   0.33014448            0   0.03114046    1.0138504    1.0027701 
-   30000   0.33741498            0  0.015624314    1.0083102    1.0027701 
-   30100   0.32598657            0 -0.0018860541    1.0138504    1.0027701 
-   30200   0.34855815            0 0.0017983372    1.0027701    1.0027701 
-   30300   0.33375921            0 0.0010991235    1.0083102    1.0083102 
-   30400   0.35008944            0 -0.0027316177    1.0027701    1.0027701 
-   30500   0.33279729            0 -0.0035788551    1.0027701    1.0027701 
-   30600   0.33868746            0 -0.0016249482    1.0027701    1.0027701 
-   30700   0.33597034            0 -0.0014524001    1.0193906    1.0083102 
-   30800    0.3227257            0  0.016353457    1.0193906    1.0027701 
-   30900   0.32676516            0  0.027396654    1.0027701    1.0027701 
-   31000   0.34083982            0  0.031606413    1.0138504    1.0083102 
-   31100   0.32165238            0  0.013583368    1.0027701    1.0027701 
-   31200    0.3428492            0  0.020486611    1.0138504    1.0027701 
-   31300   0.32372541            0   0.01215566    1.0027701    1.0027701 
-   31400   0.32734692            0  0.016229397    1.0083102    1.0027701 
-   31500   0.33089262            0 0.0060426618    1.0027701    1.0027701 
-   31600   0.34273493            0 -0.013456537    1.0083102    1.0083102 
-   31700   0.32723905            0 -0.019243766    1.0027701    1.0027701 
-   31800   0.33636488            0 0.0027814902    1.0027701    1.0083102 
-   31900   0.32834805            0   0.00706877    1.0083102    1.0027701 
-   32000   0.33995148            0 0.0018383309    1.0083102    1.0083102 
-   32100   0.33412282            0 0.0076455933    1.0027701    1.0083102 
-   32200   0.34334884            0  0.023586129    1.0083102    1.0027701 
-   32300   0.32778925            0  0.020564321    1.0193906    1.0083102 
-   32400   0.33163443            0  0.038878463    1.0083102    1.0027701 
-   32500   0.32290345            0  0.022247461    1.0027701    1.0027701 
-   32600   0.34113954            0  0.010966365    1.0138504    1.0027701 
-   32700   0.33390633            0 0.0037777555    1.0083102    1.0083102 
-   32800   0.34385341            0  0.010556575    1.0138504    1.0083102 
-   32900   0.32137047            0 0.00022027143    1.0138504    1.0027701 
-   33000   0.32079172            0 -0.017261272    1.0083102    1.0027701 
-   33100   0.33570882            0 -0.0051942206    1.0027701    1.0027701 
-   33200   0.34320894            0 -0.011515281    1.0138504    1.0027701 
-   33300   0.32794746            0 -0.0018153673    1.0027701    1.0027701 
-   33400   0.33060982            0  0.027118146    1.0027701    1.0027701 
-   33500   0.33641809            0   0.02143035    1.0083102    1.0027701 
-   33600   0.33643061            0  0.020833068    1.0083102    1.0027701 
-   33700    0.3485949            0  0.030918751    1.0083102    1.0027701 
-   33800    0.3283985            0   0.01947613    1.0193906    1.0027701 
-   33900   0.31959761            0  0.021128147    1.0027701    1.0027701 
-   34000   0.33897984            0  0.015270986    1.0027701    1.0083102 
-   34100   0.32392267            0 0.0020130852    1.0083102    1.0027701 
-   34200   0.33084514            0 -0.024316708    1.0027701    1.0027701 
-   34300    0.3342259            0 -0.0059047764    1.0138504    1.0027701 
-   34400   0.33385098            0 0.0063818721    1.0027701    1.0027701 
-   34500   0.33255603            0  -0.01023837    1.0027701    1.0083102 
-   34600   0.34766173            0 0.0056703013    1.0083102    1.0027701 
-   34700     0.339822            0 0.0061648559    1.0083102    1.0027701 
-   34800   0.33902329            0  0.030037037    1.0027701    1.0083102 
-   34900    0.3216153            0  0.027996689    1.0027701    1.0027701 
-   35000   0.32701056            0  0.024778517    1.0083102    1.0027701 
-   35100    0.3124942            0  0.011316548    1.0027701    1.0027701 
-   35200   0.34486416            0  0.011670127    1.0027701    1.0027701 
-   35300   0.33275353            0  0.020491246    1.0027701    1.0027701 
-   35400   0.33618763            0  0.014678874    1.0083102    1.0027701 
-   35500   0.32352282            0 -0.018568683    1.0027701    1.0027701 
-   35600   0.32617903            0 -0.012796912    1.0083102    1.0027701 
-   35700   0.32378048            0 -0.021318585    1.0027701    1.0083102 
-   35800    0.3371086            0 -0.0023678632    1.0027701    1.0083102 
-   35900   0.33818476            0  0.011197742    1.0083102    1.0027701 
-   36000   0.35142144            0  0.022520935    1.0083102    1.0027701 
-   36100   0.35147297            0  0.020277852    1.0083102    1.0027701 
-   36200   0.33489465            0  0.014564878    1.0193906    1.0027701 
-   36300   0.33841515            0  0.036439962    1.0027701    1.0027701 
-   36400   0.32301096            0  0.019966746    1.0027701    1.0027701 
-   36500   0.35612028            0  0.036509556    1.0027701    1.0027701 
-   36600   0.33841597            0 -0.0042180605    1.0083102    1.0083102 
-   36700   0.34477654            0 -0.0052770853    1.0193906    1.0083102 
-   36800   0.33804317            0 -0.013751733    1.0027701    1.0027701 
-   36900   0.35003816            0 -0.0021184393    1.0027701    1.0027701 
-   37000   0.32965041            0 -0.020900951    1.0083102    1.0027701 
-   37100   0.34653095            0 -0.013667977    1.0027701    1.0027701 
-   37200   0.35019871            0 -0.0071740923    1.0027701    1.0027701 
-   37300   0.34859745            0   0.02006041    1.0138504    1.0027701 
-   37400   0.35739859            0  0.020892822    1.0083102    1.0027701 
-   37500   0.34128859            0  0.041072111    1.0083102    1.0083102 
-   37600   0.33781905            0  0.023376738    1.0083102    1.0083102 
-   37700   0.32961874            0  0.030953741    1.0138504    1.0027701 
-   37800     0.343987            0  0.029579795    1.0083102    1.0027701 
-   37900   0.33610448            0  0.036836828    1.0138504    1.0027701 
-   38000   0.32757228            0  0.020902031    1.0027701    1.0027701 
-   38100   0.32735808            0  0.019544751    1.0138504    1.0083102 
-   38200   0.35646953            0  0.044607528    1.0027701    1.0083102 
-   38300   0.32509773            0   0.03610738    1.0138504    1.0027701 
-   38400   0.32111741            0  0.034474043    1.0083102    1.0083102 
-   38500   0.30590608            0  0.053461212    1.0083102    1.0027701 
-   38600   0.32322402            0  0.053453832    1.0138504    1.0083102 
-   38700   0.33843057            0  0.076264534    1.0027701    1.0027701 
-   38800   0.31350741            0  0.064733869    1.0083102    1.0027701 
-   38900   0.31943061            0  0.067836769    1.0083102    1.0027701 
-   39000   0.33775583            0    0.0788316    1.0083102    1.0083102 
-   39100   0.34256036            0  0.075874935    1.0027701    1.0027701 
-   39200   0.33128527            0  0.071610976    1.0193906    1.0027701 
-   39300   0.34519653            0  0.046257301    1.0083102    1.0083102 
-   39400   0.34351844            0  0.052422917    1.0027701    1.0027701 
-   39500   0.35716037            0  0.048916058    1.0083102    1.0027701 
-   39600   0.34000737            0  0.016149089    1.0083102    1.0027701 
-   39700   0.34587892            0  0.021619621    1.0083102    1.0083102 
-   39800   0.34878036            0 0.0092881327    1.0083102    1.0027701 
-   39900   0.35225411            0 -0.011341599    1.0083102    1.0027701 
-   40000   0.36309266            0 0.0050869295    1.0304709    1.0027701 
-Loop time of 1.30389 on 2 procs for 40000 steps with 361 atoms
-
-Performance: 13252650.572 tau/day, 30677.432 timesteps/s
-97.6% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.041365   | 0.041785   | 0.042204   |   0.2 |  3.20
-Bond    | 0.35501    | 0.37082    | 0.38664    |   2.6 | 28.44
-Neigh   | 0.30901    | 0.31013    | 0.31125    |   0.2 | 23.78
-Comm    | 0.12939    | 0.15871    | 0.18803    |   7.4 | 12.17
-Output  | 0.00489    | 0.005671   | 0.0064521  |   1.0 |  0.43
-Modify  | 0.28208    | 0.28362    | 0.28516    |   0.3 | 21.75
-Other   |            | 0.1332     |            |       | 10.21
-
-Nlocal:    180.5 ave 181 max 180 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    52.5 ave 53 max 52 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 0
-Ave neighs/atom = 0
-Ave special neighs/atom = 31.0249
-Neighbor list builds = 3079
-Dangerous builds = 0
-Total wall time: 0:00:01

examples/balance/log.27Nov18.balance.bond.slow.g++.4

@@ -1,541 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d circle of particles inside a box with LJ walls
-
-variable        b index 0
-
-variable	x index 50
-variable	y index 20
-variable	d index 20
-
-# careful not to slam into wall too hard
-
-variable	v index 0.3
-variable	w index 0.08
-
-units		lj
-dimension       2
-atom_style	bond
-boundary        f f p
-
-lattice		hex 0.85
-Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
-region		box block 0 $x 0 $y -0.5 0.5
-region		box block 0 50 0 $y -0.5 0.5
-region		box block 0 50 0 20 -0.5 0.5
-create_box	1 box bond/types 1 extra/bond/per/atom 6
-Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
-  2 by 2 by 1 MPI processor grid
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 10
-create_atoms	1 region circle
-Created 361 atoms
-  Time spent = 0.000665188 secs
-mass		1 1.0
-
-velocity	all create 0.5 87287 loop geom
-velocity        all set $v $w 0 sum yes
-velocity        all set 0.3 $w 0 sum yes
-velocity        all set 0.3 0.08 0 sum yes
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
-
-bond_style      harmonic
-bond_coeff      1 10.0 1.2
-
-create_bonds    many all all 1 1.0 1.5
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 42 29 1
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) command create_bonds, occasional
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/2d
-      bin: standard
-  (2) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Added 1014 bonds, new total = 1014
-  6 = max # of 1-2 neighbors
-  30 = max # of 1-3 neighbors
-  180 = max # of 1-4 neighbors
-  36 = max # of special neighbors
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
-
-comm_style      tiled
-fix             10 all balance 50 0.9 rcb
-
-#compute         1 all property/atom proc
-#variable        p atom (c_1%10)+1
-#dump            2 all custom 50 tmp.dump id v_p x y z
-
-#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
-#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
-#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
-
-thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100
-
-run		40000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 42 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.048 | 7.096 Mbytes
-Step Temp E_pair Press f_10[3] f_10 
-       0   0.57437856            0   0.26099453    3.2354571    1.0526316 
-     100   0.29756515            0   0.10149401    1.0193906    1.0083102 
-     200   0.35394813            0  0.075159099    1.0304709    1.0193906 
-     300   0.39245849            0  0.033002384    1.0083102    1.0193906 
-     400   0.34078347            0 -0.020825841    1.0304709    1.0083102 
-     500   0.35201095            0 -0.062637506    1.0193906    1.0083102 
-     600   0.34014717            0  -0.11122965    1.0415512    1.0083102 
-     700    0.3323524            0  -0.11598015    1.0193906    1.0083102 
-     800   0.35116047            0 -0.096162395    1.0193906    1.0193906 
-     900   0.35695352            0  -0.01385176    1.0526316    1.0193906 
-    1000   0.36986539            0  0.056772858    1.0083102    1.0083102 
-    1100   0.34584644            0  0.084941323    1.0304709    1.0083102 
-    1200   0.31921435            0   0.10545078    1.0415512    1.0083102 
-    1300   0.32952819            0     0.124902    1.0083102    1.0193906 
-    1400   0.34497365            0   0.12662081    1.0193906    1.0083102 
-    1500   0.33429243            0  0.096230972    1.0193906    1.0193906 
-    1600   0.33765387            0  0.025800542    1.0304709    1.0083102 
-    1700   0.35134464            0  -0.04422593    1.0415512    1.0083102 
-    1800   0.35003859            0 -0.096745576    1.0304709    1.0083102 
-    1900   0.33839618            0 -0.095465943    1.0193906    1.0083102 
-    2000   0.33732078            0 -0.094652802    1.0083102    1.0083102 
-    2100   0.34552238            0 -0.076729261    1.0304709    1.0083102 
-    2200   0.34893142            0 -0.036853228    1.0304709    1.0083102 
-    2300   0.35379341            0  0.021124847    1.0304709    1.0193906 
-    2400   0.34829744            0   0.09230184    1.0304709    1.0083102 
-    2500   0.33038141            0    0.1399855    1.0193906    1.0193906 
-    2600   0.30983019            0   0.12754742    1.0083102    1.0083102 
-    2700   0.32992561            0   0.10485138    1.0415512    1.0083102 
-    2800   0.34604747            0  0.066174138    1.0083102    1.0083102 
-    2900    0.3444791            0  0.036590652    1.0193906    1.0193906 
-    3000   0.34721342            0 -0.023793368    1.0193906    1.0193906 
-    3100   0.33404314            0  -0.08374223    1.0415512    1.0083102 
-    3200   0.33019355            0  -0.12715599    1.0083102    1.0304709 
-    3300   0.33515177            0  -0.12217394    1.0193906    1.0083102 
-    3400   0.33628481            0 -0.070877624    1.0193906    1.0083102 
-    3500   0.34257038            0 -0.021612062    1.0304709    1.0083102 
-    3600   0.32838009            0  0.030131228    1.0083102    1.0083102 
-    3700   0.34462142            0  0.074586378    1.0526316    1.0193906 
-    3800   0.30891825            0   0.10605673    1.0304709    1.0083102 
-    3900   0.33847951            0   0.13956139    1.0083102    1.0083102 
-    4000   0.32952079            0   0.12688129    1.0193906    1.0304709 
-    4100   0.32646772            0  0.081089042    1.0304709    1.0193906 
-    4200   0.35399503            0  0.013422873    1.0083102    1.0083102 
-    4300   0.33154914            0 -0.050919508    1.0193906    1.0193906 
-    4400   0.34113556            0    -0.083171    1.0304709    1.0083102 
-    4500   0.32651708            0   -0.1063133    1.0304709    1.0083102 
-    4600   0.34359609            0   -0.1076395    1.0083102    1.0083102 
-    4700   0.34973537            0 -0.088231606    1.0415512    1.0083102 
-    4800   0.35198515            0 -0.020901044    1.0415512    1.0083102 
-    4900   0.35187284            0  0.043645941    1.0415512    1.0083102 
-    5000   0.34887336            0  0.095698609    1.0193906    1.0083102 
-    5100   0.30308163            0   0.11649328    1.0193906    1.0083102 
-    5200   0.32401285            0   0.12072411    1.0193906    1.0083102 
-    5300   0.33025072            0   0.10933161    1.0193906    1.0083102 
-    5400   0.33288012            0  0.078356448    1.0083102    1.0193906 
-    5500   0.35142492            0  0.036958063    1.0193906    1.0083102 
-    5600   0.35125368            0 -0.041371343    1.0304709    1.0083102 
-    5700   0.34547744            0 -0.096450846    1.0637119    1.0083102 
-    5800   0.30939887            0  -0.12356656    1.0083102    1.0193906 
-    5900   0.32315628            0  -0.11338676    1.0193906    1.0193906 
-    6000   0.34117485            0 -0.066198961    1.0193906    1.0083102 
-    6100   0.35298043            0 -0.016172816    1.0304709    1.0193906 
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-   30900   0.32676516            0  0.027396654    1.0193906    1.0083102 
-   31000   0.34083982            0  0.031606413    1.0415512    1.0193906 
-   31100   0.32165238            0  0.013583368    1.0083102    1.0083102 
-   31200    0.3428492            0  0.020486611    1.0304709    1.0083102 
-   31300   0.32372541            0   0.01215566    1.0083102    1.0083102 
-   31400   0.32734692            0  0.016229397    1.0083102    1.0083102 
-   31500   0.33089262            0 0.0060426618    1.0083102    1.0083102 
-   31600   0.34273493            0 -0.013456537    1.0083102    1.0193906 
-   31700   0.32723905            0 -0.019243766    1.0193906    1.0083102 
-   31800   0.33636488            0 0.0027814902    1.0083102    1.0083102 
-   31900   0.32834805            0   0.00706877    1.0083102    1.0193906 
-   32000   0.33995148            0 0.0018383309    1.0193906    1.0193906 
-   32100   0.33412282            0 0.0076455933    1.0083102    1.0083102 
-   32200   0.34334884            0  0.023586129    1.0083102    1.0083102 
-   32300   0.32778925            0  0.020564321    1.0193906    1.0083102 
-   32400   0.33163443            0  0.038878463    1.0193906    1.0083102 
-   32500   0.32290345            0  0.022247461    1.0193906    1.0083102 
-   32600   0.34113954            0  0.010966365    1.0304709    1.0193906 
-   32700   0.33390633            0 0.0037777555    1.0193906    1.0083102 
-   32800   0.34385341            0  0.010556575    1.0193906    1.0193906 
-   32900   0.32137047            0 0.00022027143    1.0304709    1.0193906 
-   33000   0.32079172            0 -0.017261272    1.0193906    1.0083102 
-   33100   0.33570882            0 -0.0051942206    1.0083102    1.0083102 
-   33200   0.34320894            0 -0.011515281    1.0193906    1.0083102 
-   33300   0.32794746            0 -0.0018153673    1.0083102    1.0193906 
-   33400   0.33060982            0  0.027118146    1.0193906    1.0083102 
-   33500   0.33641809            0   0.02143035    1.0083102    1.0193906 
-   33600   0.33643061            0  0.020833068    1.0304709    1.0083102 
-   33700    0.3485949            0  0.030918751    1.0193906    1.0083102 
-   33800    0.3283985            0   0.01947613    1.0193906    1.0083102 
-   33900   0.31959761            0  0.021128147    1.0083102    1.0304709 
-   34000   0.33897984            0  0.015270986    1.0193906    1.0083102 
-   34100   0.32392267            0 0.0020130852    1.0304709    1.0193906 
-   34200   0.33084514            0 -0.024316708    1.0193906    1.0193906 
-   34300    0.3342259            0 -0.0059047764    1.0193906    1.0304709 
-   34400   0.33385098            0 0.0063818721    1.0193906    1.0083102 
-   34500   0.33255603            0  -0.01023837    1.0083102    1.0304709 
-   34600   0.34766173            0 0.0056703013    1.0193906    1.0083102 
-   34700     0.339822            0 0.0061648559    1.0193906    1.0193906 
-   34800   0.33902329            0  0.030037037    1.0415512    1.0193906 
-   34900    0.3216153            0  0.027996689    1.0083102    1.0083102 
-   35000   0.32701056            0  0.024778517    1.0193906    1.0083102 
-   35100    0.3124942            0  0.011316548    1.0304709    1.0193906 
-   35200   0.34486416            0  0.011670127    1.0083102    1.0083102 
-   35300   0.33275353            0  0.020491246    1.0193906    1.0193906 
-   35400   0.33618763            0  0.014678874    1.0083102    1.0083102 
-   35500   0.32352282            0 -0.018568683    1.0193906    1.0193906 
-   35600   0.32617903            0 -0.012796912    1.0193906    1.0304709 
-   35700   0.32378048            0 -0.021318585    1.0193906    1.0193906 
-   35800    0.3371086            0 -0.0023678632    1.0193906    1.0193906 
-   35900   0.33818476            0  0.011197742    1.0193906    1.0083102 
-   36000   0.35142144            0  0.022520935    1.0083102    1.0193906 
-   36100   0.35147297            0  0.020277852    1.0193906    1.0083102 
-   36200   0.33489465            0  0.014564878    1.0415512    1.0193906 
-   36300   0.33841515            0  0.036439962    1.0193906    1.0083102 
-   36400   0.32301096            0  0.019966746    1.0304709    1.0083102 
-   36500   0.35612028            0  0.036509556    1.0083102    1.0083102 
-   36600   0.33841597            0 -0.0042180605    1.0193906    1.0193906 
-   36700   0.34477654            0 -0.0052770853    1.0193906    1.0083102 
-   36800   0.33804317            0 -0.013751733    1.0083102    1.0083102 
-   36900   0.35003816            0 -0.0021184393    1.0083102    1.0083102 
-   37000   0.32965041            0 -0.020900951    1.0193906    1.0083102 
-   37100   0.34653095            0 -0.013667977    1.0193906    1.0083102 
-   37200   0.35019871            0 -0.0071740923    1.0193906    1.0304709 
-   37300   0.34859745            0   0.02006041    1.0304709    1.0083102 
-   37400   0.35739859            0  0.020892822    1.0304709    1.0083102 
-   37500   0.34128859            0  0.041072111    1.0193906    1.0193906 
-   37600   0.33781905            0  0.023376738    1.0193906    1.0083102 
-   37700   0.32961874            0  0.030953741    1.0193906    1.0083102 
-   37800     0.343987            0  0.029579795    1.0083102    1.0083102 
-   37900   0.33610448            0  0.036836828    1.0415512    1.0304709 
-   38000   0.32757228            0  0.020902031    1.0193906    1.0193906 
-   38100   0.32735808            0  0.019544751    1.0193906    1.0083102 
-   38200   0.35646953            0  0.044607528    1.0083102    1.0304709 
-   38300   0.32509773            0   0.03610738    1.0193906    1.0083102 
-   38400   0.32111741            0  0.034474043    1.0193906    1.0193906 
-   38500   0.30590608            0  0.053461212    1.0304709    1.0083102 
-   38600   0.32322402            0  0.053453832    1.0193906    1.0304709 
-   38700   0.33843057            0  0.076264534    1.0083102    1.0193906 
-   38800   0.31350741            0  0.064733869    1.0415512    1.0083102 
-   38900   0.31943061            0  0.067836769    1.0304709    1.0193906 
-   39000   0.33775583            0    0.0788316    1.0193906    1.0193906 
-   39100   0.34256036            0  0.075874935    1.0083102    1.0193906 
-   39200   0.33128527            0  0.071610976    1.0193906    1.0083102 
-   39300   0.34519653            0  0.046257301    1.0193906    1.0083102 
-   39400   0.34351844            0  0.052422917    1.0304709    1.0304709 
-   39500   0.35716037            0  0.048916058    1.0304709    1.0083102 
-   39600   0.34000737            0  0.016149089    1.0304709    1.0083102 
-   39700   0.34587892            0  0.021619621    1.0526316    1.0083102 
-   39800   0.34878036            0 0.0092881327    1.0083102    1.0193906 
-   39900   0.35225411            0 -0.011341599    1.0083102    1.0193906 
-   40000   0.36309266            0 0.0050869295    1.0304709    1.0083102 
-Loop time of 1.12306 on 4 procs for 40000 steps with 361 atoms
-
-Performance: 15386559.518 tau/day, 35617.036 timesteps/s
-90.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.023094   | 0.023348   | 0.023582   |   0.1 |  2.08
-Bond    | 0.17827    | 0.19268    | 0.21984    |   3.7 | 17.16
-Neigh   | 0.18144    | 0.18231    | 0.18323    |   0.1 | 16.23
-Comm    | 0.23759    | 0.28095    | 0.30794    |   5.0 | 25.02
-Output  | 0.0062952  | 0.013342   | 0.034226   |  10.4 |  1.19
-Modify  | 0.2379     | 0.24327    | 0.25076    |   0.9 | 21.66
-Other   |            | 0.1871     |            |       | 16.66
-
-Nlocal:    90.25 ave 91 max 89 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Nghost:    59.25 ave 61 max 56 min
-Histogram: 1 0 0 0 0 0 0 0 2 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 0
-Ave neighs/atom = 0
-Ave special neighs/atom = 31.0249
-Neighbor list builds = 3079
-Dangerous builds = 0
-Total wall time: 0:00:01

examples/balance/log.27Nov18.balance.clock.dynamic.g++.2

@@ -1,227 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000549078 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-compute		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 shift x 10 1.0                 weight time 1.0 weight store WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
-
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		500
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039    4738.2137 
-     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885    4738.2137 
-     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162    4738.2137 
-     200     0.536665   -6.2530113            0    -5.448215    -1.933468    4738.2137 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847    4738.2137 
-     300   0.55111476   -6.2727642            0   -5.4462987   -2.0384873    4738.2137 
-     350   0.55211503    -6.274054            0   -5.4460885   -2.0116976    4738.2137 
-     400   0.54638463   -6.2661715            0   -5.4467995    -1.992248    4738.2137 
-     450   0.55885307   -6.2852263            0   -5.4471563   -2.0669747    4738.2137 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
-Loop time of 3.7099 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 58222.644 tau/day, 134.775 timesteps/s
-99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.5145     | 2.5951     | 2.6756     |   5.0 | 69.95
-Neigh   | 0.8388     | 0.88634    | 0.93387    |   5.0 | 23.89
-Comm    | 0.17027    | 0.20258    | 0.23489    |   7.2 |  5.46
-Output  | 0.00029612 | 0.00032723 | 0.00035834 |   0.0 |  0.01
-Modify  | 0.016136   | 0.017057   | 0.017979   |   0.7 |  0.46
-Other   |            | 0.008504   |            |       |  0.23
-
-Nlocal:    2000 ave 2157 max 1843 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10465.5 ave 10840 max 10091 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298070 ave 305706 max 290433 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596139
-Ave neighs/atom = 149.035
-Neighbor list builds = 51
-Dangerous builds = 0
-run		500
-Per MPI rank memory allocation (min/avg/max) = 4.944 | 4.947 | 4.951 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
-     550   0.54137926   -6.2592773            0   -5.4474115   -1.9770236    4738.2137 
-     600   0.54022886   -6.2573307            0     -5.44719   -1.9619637    4738.2137 
-     650   0.54709009   -6.2678862            0   -5.4474562   -1.9958342    4738.2137 
-     700   0.54590044   -6.2656903            0   -5.4470444   -1.9957108    4738.2137 
-     750   0.55098488   -6.2724831            0   -5.4462124   -2.0287523    4738.2137 
-     800    0.5520987   -6.2739184            0   -5.4459774   -2.0084991    4738.2137 
-     850   0.54963958   -6.2702473            0    -5.445994   -1.9740031    4738.2137 
-     900   0.54390586   -6.2615476            0   -5.4458927   -1.9400871    4738.2137 
-     950   0.54741732   -6.2665755            0   -5.4456548   -1.9466417    4738.2137 
-    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624    4738.2137 
-Loop time of 3.70634 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 58278.514 tau/day, 134.904 timesteps/s
-99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.5536     | 2.6173     | 2.6811     |   3.9 | 70.62
-Neigh   | 0.82942    | 0.88683    | 0.94424    |   6.1 | 23.93
-Comm    | 0.16927    | 0.17474    | 0.1802     |   1.3 |  4.71
-Output  | 0.00030422 | 0.00033307 | 0.00036192 |   0.0 |  0.01
-Modify  | 0.016714   | 0.017824   | 0.018933   |   0.8 |  0.48
-Other   |            | 0.009277   |            |       |  0.25
-
-Nlocal:    2000 ave 2136 max 1864 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10413.5 ave 10877 max 9950 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    300836 ave 312313 max 289358 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 601671
-Ave neighs/atom = 150.418
-Neighbor list builds = 51
-Dangerous builds = 0
-fix		0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.5 weight time 0.66 weight store WEIGHT
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.951 | 5.142 | 5.334 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624    4738.2137 
-    1050   0.54633412   -6.2656384            0   -5.4463421   -1.9012895    4738.2137 
-    1100   0.54325667   -6.2612166            0   -5.4465353   -1.8870463    4738.2137 
-    1150   0.55057583   -6.2719187            0   -5.4462614   -1.9575881    4738.2137 
-    1200   0.53728175    -6.251744            0   -5.4460228   -1.8124097    4738.2137 
-    1250   0.54077561   -6.2567544            0   -5.4457938   -1.8418133    4738.2137 
-    1300   0.54430333    -6.260995            0   -5.4447442    -1.856351    4738.2137 
-    1350   0.55097839   -6.2715909            0   -5.4453299   -1.9014337    4738.2137 
-    1400   0.53858139   -6.2526781            0    -5.445008   -1.7965773    4738.2137 
-    1450    0.5421844   -6.2574683            0    -5.444395   -1.7901189    4738.2137 
-    1500   0.54200617   -6.2571433            0   -5.4443373   -1.8000344    4738.2137 
-Loop time of 4.8272 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 44746.478 tau/day, 103.580 timesteps/s
-98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.9951     | 2.6814     | 3.3676     |  41.9 | 55.55
-Neigh   | 0.82826    | 0.90961    | 0.99095    |   8.5 | 18.84
-Comm    | 0.44043    | 1.2083     | 1.9762     |  69.9 | 25.03
-Output  | 0.00034881 | 0.0003655  | 0.00038218 |   0.0 |  0.01
-Modify  | 0.016762   | 0.01755    | 0.018337   |   0.6 |  0.36
-Other   |            | 0.01001    |            |       |  0.21
-
-Nlocal:    2000 ave 2564 max 1436 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10334 ave 10752 max 9916 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    302958 ave 499873 max 106044 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 605917
-Ave neighs/atom = 151.479
-Neighbor list builds = 51
-Dangerous builds = 0
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.955 | 5.336 | 5.717 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1500   0.54200617   -6.2571433            0   -5.4443373   -1.8000344    4738.2137 
-    1550   0.53713591   -6.2504068            0   -5.4449044   -1.7647087    4738.2137 
-    1600    0.5467956   -6.2646482            0   -5.4446599   -1.8115778    4738.2137 
-    1650   0.53806575   -6.2519004            0   -5.4450036   -1.7409135    4738.2137 
-    1700    0.5347949   -6.2468958            0    -5.444904   -1.7162322    4738.2137 
-    1750   0.53714528   -6.2506529            0   -5.4451365   -1.7340402    4738.2137 
-    1800    0.5274989   -6.2358675            0    -5.444817   -1.6874989    4738.2137 
-    1850   0.54585906   -6.2629475            0   -5.4443636   -1.7758918    4738.2137 
-    1900    0.5301071   -6.2387551            0   -5.4437932   -1.6381903    4738.2137 
-    1950   0.54288149   -6.2582818            0   -5.4441632   -1.7367819    4738.2137 
-    2000   0.52766162   -6.2348587            0   -5.4435642   -1.5589151    4738.2137 
-Loop time of 4.90351 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 44050.062 tau/day, 101.968 timesteps/s
-98.1% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.9937     | 2.6502     | 3.3067     |  40.3 | 54.05
-Neigh   | 0.81645    | 0.88655    | 0.95664    |   7.4 | 18.08
-Comm    | 0.61197    | 1.3389     | 2.0659     |  62.8 | 27.31
-Output  | 0.00036287 | 0.0003773  | 0.00039172 |   0.0 |  0.01
-Modify  | 0.016585   | 0.017429   | 0.018274   |   0.6 |  0.36
-Other   |            | 0.01003    |            |       |  0.20
-
-Nlocal:    2000 ave 2564 max 1436 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10256 ave 10620 max 9892 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    303988 ave 502064 max 105911 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 607975
-Ave neighs/atom = 151.994
-Neighbor list builds = 51
-Dangerous builds = 0
-Total wall time: 0:00:17

examples/balance/log.27Nov18.balance.clock.dynamic.g++.4

@@ -1,227 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000421762 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-compute		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 shift x 10 1.0                 weight time 1.0 weight store WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
-
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		500
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778    4738.2137 
-     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606    4738.2137 
-     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568    4738.2137 
-     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104    4738.2137 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995    4738.2137 
-     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842    4738.2137 
-     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056    4738.2137 
-     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594    4738.2137 
-     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161    4738.2137 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
-Loop time of 2.69458 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 80160.913 tau/day, 185.558 timesteps/s
-94.2% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.0903     | 1.4509     | 1.7199     |  22.5 | 53.84
-Neigh   | 0.31688    | 0.47906    | 0.71852    |  24.2 | 17.78
-Comm    | 0.60463    | 0.72402    | 0.84257    |  12.7 | 26.87
-Output  | 0.00035119 | 0.00067121 | 0.0015202  |   0.0 |  0.02
-Modify  | 0.00811    | 0.010936   | 0.014029   |   2.7 |  0.41
-Other   |            | 0.02904    |            |       |  1.08
-
-Nlocal:    1000 ave 1504 max 634 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8759.25 ave 9896 max 8021 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs:    149308 ave 179946 max 116419 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 597231
-Ave neighs/atom = 149.308
-Neighbor list builds = 50
-Dangerous builds = 0
-run		500
-Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
-     550   0.53879347   -6.2554274            0   -5.4474393   -1.9756834    4738.2137 
-     600   0.54275982   -6.2616799            0   -5.4477437   -1.9939993    4738.2137 
-     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672    4738.2137 
-     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967    4738.2137 
-     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675    4738.2137 
-     800   0.55061744   -6.2725556            0   -5.4468359   -2.0100922    4738.2137 
-     850   0.55371614   -6.2763992            0   -5.4460326   -2.0065329    4738.2137 
-     900   0.54756622   -6.2668303            0   -5.4456863   -1.9796122    4738.2137 
-     950   0.54791593   -6.2673161            0   -5.4456477   -1.9598278    4738.2137 
-    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
-Loop time of 2.64502 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 81662.873 tau/day, 189.034 timesteps/s
-93.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.1279     | 1.4127     | 1.6268     |  18.0 | 53.41
-Neigh   | 0.32225    | 0.49572    | 0.76053    |  26.2 | 18.74
-Comm    | 0.64504    | 0.6974     | 0.75498    |   5.7 | 26.37
-Output  | 0.00035477 | 0.00062996 | 0.001343   |   0.0 |  0.02
-Modify  | 0.0077929  | 0.010538   | 0.013856   |   2.6 |  0.40
-Other   |            | 0.02803    |            |       |  1.06
-
-Nlocal:    1000 ave 1437 max 597 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-Nghost:    8674 ave 9370 max 8013 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Neighs:    150170 ave 187030 max 102149 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-
-Total # of neighbors = 600678
-Ave neighs/atom = 150.169
-Neighbor list builds = 53
-Dangerous builds = 0
-fix		0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.5 weight time 0.66 weight store WEIGHT
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
-    1050   0.54629742   -6.2657526            0   -5.4465113    -1.945821    4738.2137 
-    1100   0.55427881   -6.2781733            0    -5.446963   -2.0021027    4738.2137 
-    1150   0.54730654    -6.267257            0   -5.4465025   -1.9420678    4738.2137 
-    1200    0.5388281   -6.2547963            0   -5.4467562    -1.890178    4738.2137 
-    1250   0.54848768   -6.2694237            0   -5.4468979   -1.9636797    4738.2137 
-    1300   0.54134321   -6.2590728            0    -5.447261   -1.9170271    4738.2137 
-    1350   0.53564389   -6.2501521            0   -5.4468871   -1.8642306    4738.2137 
-    1400   0.53726924   -6.2518379            0   -5.4461355   -1.8544028    4738.2137 
-    1450   0.54525935   -6.2632653            0   -5.4455808   -1.9072158    4738.2137 
-    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866984    4738.2137 
-Loop time of 2.61342 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 82650.254 tau/day, 191.320 timesteps/s
-93.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.222      | 1.4442     | 1.5812     |  12.3 | 55.26
-Neigh   | 0.29672    | 0.48201    | 0.73859    |  27.6 | 18.44
-Comm    | 0.59138    | 0.65738    | 0.70906    |   6.5 | 25.15
-Output  | 0.00036502 | 0.00091559 | 0.0020845  |   0.0 |  0.04
-Modify  | 0.0095406  | 0.012674   | 0.017643   |   2.8 |  0.48
-Other   |            | 0.01621    |            |       |  0.62
-
-Nlocal:    1000 ave 1446 max 670 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8641 ave 9376 max 8019 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-Neighs:    150494 ave 184085 max 105390 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-
-Total # of neighbors = 601974
-Ave neighs/atom = 150.494
-Neighbor list builds = 51
-Dangerous builds = 0
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866984    4738.2137 
-    1550   0.55327018   -6.2750125            0   -5.4453148   -1.9506585    4738.2137 
-    1600    0.5441901   -6.2612622            0   -5.4451811   -1.8559436    4738.2137 
-    1650   0.54710046   -6.2661938            0   -5.4457483   -1.8882766    4738.2137 
-    1700    0.5366569   -6.2504957            0   -5.4457116   -1.8067998    4738.2137 
-    1750    0.5486468   -6.2681121            0   -5.4453476   -1.8662631    4738.2137 
-    1800   0.54476176   -6.2615037            0   -5.4445653   -1.8352743    4738.2137 
-    1850    0.5414305   -6.2555519            0   -5.4436091   -1.8005747    4738.2137 
-    1900   0.53992655   -6.2541344            0    -5.444447   -1.7768718    4738.2137 
-    1950   0.54666071   -6.2640943            0   -5.4443082   -1.7947052    4738.2137 
-    2000   0.54556196   -6.2625262            0   -5.4443879   -1.8071631    4738.2137 
-Loop time of 2.81593 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 76706.532 tau/day, 177.561 timesteps/s
-90.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2508     | 1.4839     | 1.6521     |  13.4 | 52.70
-Neigh   | 0.34188    | 0.54016    | 0.82358    |  27.6 | 19.18
-Comm    | 0.70575    | 0.75254    | 0.80167    |   4.6 | 26.72
-Output  | 0.00041604 | 0.001362   | 0.0041099  |   4.3 |  0.05
-Modify  | 0.010564   | 0.013653   | 0.018      |   2.7 |  0.48
-Other   |            | 0.02432    |            |       |  0.86
-
-Nlocal:    1000 ave 1555 max 569 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost:    8672.75 ave 9821 max 7993 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-Neighs:    151656 ave 164603 max 133455 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-
-Total # of neighbors = 606625
-Ave neighs/atom = 151.656
-Neighbor list builds = 56
-Dangerous builds = 0
-Total wall time: 0:00:10

examples/balance/log.27Nov18.balance.clock.static.g++.2

@@ -1,195 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-variable	factor index 1.0
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000517368 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  rebalancing time: 0.000522375 seconds
-  iteration count = 1
-  time weight factor: 1
-  initial/final max load/proc = 2000 2000
-  initial/final imbalance factor = 1 1
-  x cuts: 0 0.5 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250
-Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358 
-      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039 
-     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885 
-     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162 
-     200     0.536665   -6.2530113            0    -5.448215    -1.933468 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847 
-Loop time of 1.96356 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 55002.186 tau/day, 127.320 timesteps/s
-99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.0024     | 1.243      | 1.4835     |  21.6 | 63.30
-Neigh   | 0.3963     | 0.41601    | 0.43572    |   3.1 | 21.19
-Comm    | 0.032948   | 0.29324    | 0.55353    |  48.1 | 14.93
-Output  | 0.00013924 | 0.00014722 | 0.00015521 |   0.0 |  0.01
-Modify  | 0.0072696  | 0.0073524  | 0.0074351  |   0.1 |  0.37
-Other   |            | 0.003842   |            |       |  0.20
-
-Nlocal:    2000 ave 2051 max 1949 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10443 ave 10506 max 10380 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298332 ave 363449 max 233215 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596664
-Ave neighs/atom = 149.166
-Neighbor list builds = 24
-Dangerous builds = 0
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
-  rebalancing time: 0.000424623 seconds
-  iteration count = 3
-  time weight factor: 1
-  initial/final max load/proc = 1.91926 1.6972
-  initial/final imbalance factor = 1.15689 1.02304
-  x cuts: 0 0.4375 1
-  y cuts: 0 1
-  z cuts: 0 1
-run		250
-Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.685 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847 
-     300   0.55111476   -6.2727642            0   -5.4462987   -2.0384873 
-     350   0.55211503    -6.274054            0   -5.4460885   -2.0116976 
-     400   0.54638463   -6.2661715            0   -5.4467995    -1.992248 
-     450   0.55885307   -6.2852263            0   -5.4471563   -2.0669747 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802 
-Loop time of 1.84751 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 58457.127 tau/day, 135.317 timesteps/s
-99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.1214     | 1.2291     | 1.3368     |   9.7 | 66.53
-Neigh   | 0.37418    | 0.41926    | 0.46434    |   7.0 | 22.69
-Comm    | 0.033842   | 0.18738    | 0.34091    |  35.5 | 10.14
-Output  | 0.00016665 | 0.00018752 | 0.00020838 |   0.0 |  0.01
-Modify  | 0.0062993  | 0.0072798  | 0.0082603  |   1.1 |  0.39
-Other   |            | 0.00428    |            |       |  0.23
-
-Nlocal:    2000 ave 2284 max 1716 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10450 ave 10742 max 10158 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298063 ave 326003 max 270123 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596126
-Ave neighs/atom = 149.031
-Neighbor list builds = 25
-Dangerous builds = 0
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
-  rebalancing time: 0.000502825 seconds
-  iteration count = 3
-  time weight factor: 1
-  initial/final max load/proc = 1.80118 1.79434
-  initial/final imbalance factor = 1.0927 1.08854
-  x cuts: 0 0.507812 1
-  y cuts: 0 1
-  z cuts: 0 1
-run 		250
-Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802 
-     550   0.54137926   -6.2592773            0   -5.4474115   -1.9770236 
-     600   0.54022886   -6.2573307            0     -5.44719   -1.9619637 
-     650   0.54709009   -6.2678862            0   -5.4474562   -1.9958342 
-     700   0.54590044   -6.2656903            0   -5.4470444   -1.9957108 
-     750   0.55098488   -6.2724831            0   -5.4462124   -2.0287523 
-Loop time of 2.03694 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 53020.655 tau/day, 122.733 timesteps/s
-99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.92132    | 1.2301     | 1.5389     |  27.8 | 60.39
-Neigh   | 0.3924     | 0.42313    | 0.45386    |   4.7 | 20.77
-Comm    | 0.032816   | 0.37246    | 0.71211    |  55.7 | 18.29
-Output  | 0.00013733 | 0.00014532 | 0.0001533  |   0.0 |  0.01
-Modify  | 0.0069692  | 0.0072372  | 0.0075052  |   0.3 |  0.36
-Other   |            | 0.003856   |            |       |  0.19
-
-Nlocal:    2000 ave 2097 max 1903 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10439.5 ave 10561 max 10318 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    299628 ave 378859 max 220397 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 599256
-Ave neighs/atom = 149.814
-Neighbor list builds = 25
-Dangerous builds = 0
-Total wall time: 0:00:05

examples/balance/log.27Nov18.balance.clock.static.g++.4

@@ -1,195 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-variable	factor index 1.0
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000427961 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  rebalancing time: 0.000848055 seconds
-  iteration count = 2
-  time weight factor: 1
-  initial/final max load/proc = 1200 1200
-  initial/final imbalance factor = 1.2 1.2
-  x cuts: 0 0.25 0.5 0.6875 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250
-Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358 
-      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778 
-     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606 
-     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568 
-     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
-Loop time of 1.50594 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 71716.080 tau/day, 166.009 timesteps/s
-96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.34764    | 0.66777    | 1.2288     |  43.4 | 44.34
-Neigh   | 0.1594     | 0.20524    | 0.2451     |   7.5 | 13.63
-Comm    | 0.039175   | 0.62421    | 0.93047    |  45.4 | 41.45
-Output  | 0.00015855 | 0.00024235 | 0.00047231 |   0.0 |  0.02
-Modify  | 0.0028908  | 0.0039527  | 0.0049407  |   1.2 |  0.26
-Other   |            | 0.004522   |            |       |  0.30
-
-Nlocal:    1000 ave 1263 max 712 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Nghost:    8711.5 ave 9045 max 8325 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Neighs:    149325 ave 275165 max 77227 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-
-Total # of neighbors = 597299
-Ave neighs/atom = 149.325
-Neighbor list builds = 23
-Dangerous builds = 0
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
-  rebalancing time: 0.000421047 seconds
-  iteration count = 4
-  time weight factor: 1
-  initial/final max load/proc = 1.45871 0.956175
-  initial/final imbalance factor = 1.6709 1.09526
-  x cuts: 0 0.296875 0.453125 0.628906 1
-  y cuts: 0 1
-  z cuts: 0 1
-run		250
-Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.907 | 4.192 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
-     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842 
-     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056 
-     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594 
-     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015 
-Loop time of 1.24397 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 86819.073 tau/day, 200.970 timesteps/s
-95.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.4612     | 0.67729    | 0.88321    |  20.9 | 54.45
-Neigh   | 0.14175    | 0.20919    | 0.28903    |  13.7 | 16.82
-Comm    | 0.19855    | 0.34785    | 0.48428    |  18.8 | 27.96
-Output  | 0.00016665 | 0.00030792 | 0.00066757 |   0.0 |  0.02
-Modify  | 0.0027177  | 0.0053391  | 0.010109   |   4.1 |  0.43
-Other   |            | 0.003992   |            |       |  0.32
-
-Nlocal:    1000 ave 1462 max 652 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8657 ave 9421 max 7969 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-Neighs:    149356 ave 195930 max 106343 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-
-Total # of neighbors = 597424
-Ave neighs/atom = 149.356
-Neighbor list builds = 24
-Dangerous builds = 0
-balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
-  rebalancing time: 0.000288963 seconds
-  iteration count = 5
-  time weight factor: 1
-  initial/final max load/proc = 1.03814 0.978524
-  initial/final imbalance factor = 1.17108 1.10383
-  x cuts: 0 0.301758 0.448242 0.60144 1
-  y cuts: 0 1
-  z cuts: 0 1
-run 		250
-Per MPI rank memory allocation (min/avg/max) = 3.804 | 3.927 | 4.209 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015 
-     550   0.53879347   -6.2554274            0   -5.4474393   -1.9756834 
-     600   0.54275982   -6.2616799            0   -5.4477437   -1.9939993 
-     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672 
-     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967 
-     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675 
-Loop time of 1.14445 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 94368.537 tau/day, 218.446 timesteps/s
-98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.52287    | 0.67351    | 0.79602    |  13.2 | 58.85
-Neigh   | 0.14306    | 0.21848    | 0.31638    |  16.2 | 19.09
-Comm    | 0.19457    | 0.24404    | 0.29562    |   7.2 | 21.32
-Output  | 0.00016236 | 0.00029993 | 0.00065851 |   0.0 |  0.03
-Modify  | 0.0024104  | 0.0038835  | 0.0057485  |   2.3 |  0.34
-Other   |            | 0.004232   |            |       |  0.37
-
-Nlocal:    1000 ave 1522 max 593 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8754 ave 9866 max 8002 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs:    149124 ave 182694 max 120516 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-
-Total # of neighbors = 596497
-Ave neighs/atom = 149.124
-Neighbor list builds = 25
-Dangerous builds = 0
-Total wall time: 0:00:03

examples/balance/log.27Nov18.balance.g++.2

@@ -1,209 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d circle of particles inside a box with LJ walls
-
-variable        b index 0
-
-variable	x index 50
-variable	y index 20
-variable	d index 20
-variable	v index 5
-variable	w index 2
-
-units		lj
-dimension       2
-atom_style	atomic
-boundary        f f p
-
-lattice		hex 0.85
-Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
-region		box block 0 $x 0 $y -0.5 0.5
-region		box block 0 50 0 $y -0.5 0.5
-region		box block 0 50 0 20 -0.5 0.5
-create_box	1 box
-Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
-  2 by 1 by 1 MPI processor grid
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 10
-create_atoms	1 region circle
-Created 361 atoms
-  Time spent = 0.000478506 secs
-mass		1 1.0
-
-velocity	all create 0.5 87287 loop geom
-velocity        all set $v $w 0 sum yes
-velocity        all set 5 $w 0 sum yes
-velocity        all set 5 2 0 sum yes
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
-
-comm_style      tiled
-fix             10 all balance 50 0.9 rcb
-
-#compute         1 all property/atom proc
-#variable        p atom c_1%10
-#dump            2 all custom 50 tmp.dump id v_p x y z
-
-#dump            3 all image 50 image.*.jpg v_p type #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
-#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
-#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
-
-thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100
-
-run		10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 42 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.065 | 3.07 Mbytes
-Step Temp E_pair Press f_10[3] f_10 
-       0    25.701528   -29.143179   -1.2407285            2    1.0193906 
-     100    26.269576   -29.713313    7.9052334    1.1135734    1.0027701 
-     200    26.368336   -29.809962    1.6412462    1.0803324    1.0027701 
-     300    26.479082   -29.920083    2.3678653    1.1578947    1.0083102 
-     400    26.522239   -29.965537    6.6787858    1.1578947    1.0083102 
-     500    25.725591   -29.168034   0.67065285    1.1024931    1.0083102 
-     600    26.247693   -29.692706    7.9887712    1.1301939    1.0027701 
-     700    26.237368   -29.676926    1.5987214    1.1578947    1.0027701 
-     800    25.889643   -29.431589    4.6160859    1.1523546    1.0027701 
-     900    23.635295   -27.372963     9.029962    1.1468144    1.0027701 
-    1000    22.571904    -25.87422    1.8936085    1.1191136    1.0083102 
-    1100    17.493795   -21.447274     9.502619    1.0747922    1.0027701 
-    1200    17.214459   -20.726965    6.3578919    1.0193906    1.0083102 
-    1300    16.424217   -19.757401    3.9026861    1.0083102    1.0027701 
-    1400    15.051731    -18.13464    1.7558146    1.0249307    1.0027701 
-    1500    13.966718   -17.051915    1.4843674    1.0470914    1.0027701 
-    1600    13.615641   -16.582695    1.7845355    1.0415512    1.0027701 
-    1700    13.278822   -16.278248    1.8263176    1.0470914    1.0083102 
-    1800    12.680841    -15.81089    2.0096239    1.0415512    1.0027701 
-    1900    12.039167    -14.99225    1.4379549    1.0360111    1.0027701 
-    2000    12.298923   -15.188233    1.6287319    1.0249307    1.0027701 
-    2100    12.048347   -14.947484    1.0583787    1.0304709    1.0027701 
-    2200    12.024664    -14.91864    1.0617555    1.0304709    1.0027701 
-    2300    11.878263   -14.769923    1.2892425    1.0360111    1.0027701 
-    2400    11.578448   -14.525725    1.2925126    1.0083102    1.0027701 
-    2500    11.948793   -14.736647    1.5473169    1.0249307    1.0027701 
-    2600    11.933924   -14.725605    1.3673896    1.0249307    1.0027701 
-    2700    11.622855   -14.414518    1.3035925    1.0304709    1.0083102 
-    2800    10.600538   -13.451379    1.3422508    1.0138504    1.0027701 
-    2900    10.404739   -13.242902    1.3070821    1.0083102    1.0027701 
-    3000     10.73199    -13.60699   0.92518136    1.0138504    1.0027701 
-    3100    10.807664   -13.624775    1.3037969    1.0193906    1.0027701 
-    3200    10.393964   -13.212022   0.72081929    1.0027701    1.0027701 
-    3300    9.8733371    -12.65719    1.1606833    1.0138504    1.0027701 
-    3400    9.6206594   -12.349773   0.69859994    1.0138504    1.0027701 
-    3500    9.5882688    -12.32291    1.0028888    1.0138504    1.0027701 
-    3600     9.693129   -12.441628   0.94751509    1.0193906    1.0083102 
-    3700    9.3727837   -12.162354    1.9639195    1.0027701    1.0027701 
-    3800    9.1011581   -11.860999    1.0253876    1.0083102    1.0027701 
-    3900    8.6637799    -11.44226    1.4848652    1.0027701    1.0027701 
-    4000    9.0454579   -11.770928   0.82719098    1.0083102    1.0083102 
-    4100    8.5574492    -11.30614   0.82422479    1.0193906    1.0027701 
-    4200    8.5903538   -11.322978   0.45091349    1.0027701    1.0027701 
-    4300     8.540208   -11.282844   0.55403945    1.0027701    1.0027701 
-    4400    7.7043293   -10.372194   0.80170046    1.0027701    1.0027701 
-    4500    7.3429905   -9.9970461   0.77097228    1.0193906    1.0027701 
-    4600      7.35485   -9.9992837   0.66531873    1.0027701    1.0027701 
-    4700    7.3278467   -9.9885021   0.99577458    1.0193906    1.0027701 
-    4800    7.8179777   -10.468758   0.56434522    1.0138504    1.0083102 
-    4900     7.571002   -10.215558   0.81064116    1.0138504    1.0027701 
-    5000    7.5326417   -10.224594   0.86387082    1.0083102    1.0027701 
-    5100    7.8120521   -10.468885   0.86739094    1.0027701    1.0027701 
-    5200    7.2949975   -10.041278    1.0298349    1.0027701    1.0027701 
-    5300    7.6564811   -10.297993   0.71060925    1.0027701    1.0083102 
-    5400    7.7359804   -10.373635   0.61872932    1.0027701    1.0083102 
-    5500    7.6511513   -10.279058   0.87569767    1.0027701    1.0027701 
-    5600    7.2927879   -9.9378811    1.1573049    1.0083102    1.0083102 
-    5700    7.1836162   -9.8357325   0.43012076    1.0083102    1.0083102 
-    5800    7.3405818   -9.9780947   0.69346928    1.0083102    1.0027701 
-    5900    7.6636501   -10.323536   0.82554433    1.0027701    1.0027701 
-    6000    7.3515582   -9.9803466      1.09521    1.0138504    1.0027701 
-    6100    7.0275875   -9.6739554   0.48460922    1.0027701    1.0027701 
-    6200    7.1449226   -9.7541904   0.83007096    1.0193906    1.0083102 
-    6300     7.036185   -9.6445595    1.0982599    1.0193906    1.0027701 
-    6400    7.1288989   -9.7501637    1.0103414    1.0138504    1.0027701 
-    6500    6.6559525    -9.256798   0.58741228    1.0027701    1.0027701 
-    6600    7.0559949   -9.6563848   0.53504661    1.0027701    1.0027701 
-    6700     7.124289   -9.7613906   0.70816625    1.0027701    1.0027701 
-    6800    7.0141849   -9.6298357   0.55987809    1.0083102    1.0027701 
-    6900    6.8617323   -9.4376408   0.62371253    1.0193906    1.0083102 
-    7000    6.7496366   -9.3379578   0.83540012    1.0027701    1.0083102 
-    7100    7.0418565    -9.664915   0.68231111    1.0083102    1.0027701 
-    7200    6.6175362   -9.2066737   0.31371885    1.0138504    1.0027701 
-    7300     7.076179   -9.6917457    1.0827515    1.0083102    1.0027701 
-    7400    6.5263123   -9.1321276    1.1892921    1.0027701    1.0027701 
-    7500    6.8072952   -9.3976358   0.60458526    1.0138504    1.0027701 
-    7600     6.610006   -9.1934492   0.54359615    1.0193906    1.0027701 
-    7700    6.3533198    -8.943515   0.91970357    1.0138504    1.0027701 
-    7800    6.7226774   -9.3164434   0.81151352    1.0027701    1.0083102 
-    7900    6.2329222   -8.8531998   0.59439797    1.0083102    1.0027701 
-    8000    6.5818943   -9.2025911   0.66303132    1.0083102    1.0027701 
-    8100     6.372739   -8.9403406   0.81325975    1.0138504    1.0027701 
-    8200     6.462003   -9.0346265   0.54917879    1.0083102    1.0027701 
-    8300    6.5947825   -9.2171877    0.9005455    1.0027701    1.0027701 
-    8400    6.7803374   -9.4179158   0.37270772    1.0027701    1.0027701 
-    8500    6.7122886   -9.3363107   0.77011047    1.0083102    1.0027701 
-    8600    6.8286386   -9.4264779   0.35815593    1.0027701    1.0027701 
-    8700    6.4796483   -9.0676554   0.84568363    1.0138504    1.0027701 
-    8800     6.551896   -9.1793668    1.0319947    1.0083102    1.0027701 
-    8900    6.1879163   -8.7590749   0.34445309    1.0027701    1.0027701 
-    9000    6.2374494   -8.7872159   0.46749314    1.0027701    1.0027701 
-    9100    6.3605933   -8.9335681   0.86786624    1.0027701    1.0027701 
-    9200    6.4387791   -9.0144583   0.56089061    1.0083102    1.0027701 
-    9300    6.2745383   -8.9019836   0.58565081    1.0083102    1.0027701 
-    9400    6.1957924   -8.7638279   0.65785826    1.0027701    1.0083102 
-    9500     6.079287   -8.6556289   0.47532552    1.0083102    1.0027701 
-    9600    6.7679205   -9.3427341   0.48539851    1.0083102    1.0027701 
-    9700    6.4007616   -8.9753463   0.58689382    1.0138504    1.0027701 
-    9800    6.2137021   -8.7670545   0.80327882    1.0249307    1.0027701 
-    9900     6.063559   -8.6359278   0.34977555    1.0083102    1.0027701 
-   10000    6.5604562   -9.1417599   0.49589297    1.0083102    1.0027701 
-Loop time of 0.469504 on 2 procs for 10000 steps with 361 atoms
-
-Performance: 9201197.252 tau/day, 21299.068 timesteps/s
-94.4% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.13648    | 0.14553    | 0.15459    |   2.4 | 31.00
-Neigh   | 0.13867    | 0.14128    | 0.1439     |   0.7 | 30.09
-Comm    | 0.05533    | 0.06494    | 0.07455    |   3.8 | 13.83
-Output  | 0.0012147  | 0.0013802  | 0.0015457  |   0.4 |  0.29
-Modify  | 0.071393   | 0.071421   | 0.07145    |   0.0 | 15.21
-Other   |            | 0.04494    |            |       |  9.57
-
-Nlocal:    180.5 ave 181 max 180 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    30 ave 34 max 26 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    579.5 ave 644 max 515 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 1159
-Ave neighs/atom = 3.21053
-Neighbor list builds = 3510
-Dangerous builds = 0
-Total wall time: 0:00:00

examples/balance/log.27Nov18.balance.g++.4

@@ -1,209 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 2d circle of particles inside a box with LJ walls
-
-variable        b index 0
-
-variable	x index 50
-variable	y index 20
-variable	d index 20
-variable	v index 5
-variable	w index 2
-
-units		lj
-dimension       2
-atom_style	atomic
-boundary        f f p
-
-lattice		hex 0.85
-Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
-region		box block 0 $x 0 $y -0.5 0.5
-region		box block 0 50 0 $y -0.5 0.5
-region		box block 0 50 0 20 -0.5 0.5
-create_box	1 box
-Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
-  2 by 2 by 1 MPI processor grid
-region		circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
-region		circle sphere 11 6.7735026918962581988 0.0 10
-create_atoms	1 region circle
-Created 361 atoms
-  Time spent = 0.000404358 secs
-mass		1 1.0
-
-velocity	all create 0.5 87287 loop geom
-velocity        all set $v $w 0 sum yes
-velocity        all set 5 $w 0 sum yes
-velocity        all set 5 2 0 sum yes
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 10.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
-fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
-fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
-
-comm_style      tiled
-fix             10 all balance 50 0.9 rcb
-
-#compute         1 all property/atom proc
-#variable        p atom c_1%10
-#dump            2 all custom 50 tmp.dump id v_p x y z
-
-#dump            3 all image 50 image.*.jpg v_p type #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
-#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
-#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
-
-thermo_style    custom step temp epair press f_10[3] f_10
-thermo          100
-
-run		10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 42 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.041 | 3.047 | 3.059 Mbytes
-Step Temp E_pair Press f_10[3] f_10 
-       0    25.701528   -29.143179   -1.2407285    3.2354571    1.0526316 
-     100    26.269576   -29.713313    7.9052334    1.2742382    1.0304709 
-     200    26.368336   -29.809962    1.6412462    1.2520776    1.0083102 
-     300    26.479082   -29.920083    2.3678653    1.2299169    1.0193906 
-     400    26.522239   -29.965537    6.6787858    1.1855956    1.0083102 
-     500    25.725591   -29.168034   0.67065285    1.2520776    1.0193906 
-     600    26.247693   -29.692706    7.9887712    1.3074792    1.0193906 
-     700    26.237368   -29.676926    1.5987214    1.2409972    1.0083102 
-     800    25.889643   -29.431589    4.6160859    1.2631579    1.0083102 
-     900    23.635295   -27.372963     9.029962    1.1634349    1.0083102 
-    1000    22.571904    -25.87422    1.8936085    1.1301939    1.0193906 
-    1100    17.493795   -21.447274     9.502619    1.0858726    1.0193906 
-    1200    17.214459   -20.726965    6.3578918    1.0304709    1.0083102 
-    1300     16.42412   -19.757358    3.9027527    1.1191136    1.0193906 
-    1400    15.030721   -18.114099    1.7564242    1.1523546    1.0193906 
-    1500     13.81681   -16.902783    1.1577715    1.0858726    1.0083102 
-    1600    13.686443   -16.661545    1.5415714    1.0969529    1.0083102 
-    1700    13.019794   -16.066239    2.0360985    1.0526316    1.0083102 
-    1800    12.297559     -15.3505    2.3411708    1.0858726    1.0083102 
-    1900    12.279142   -15.287559    1.6641576    1.0415512    1.0083102 
-    2000    12.230052   -15.192836    1.0975388    1.0415512    1.0193906 
-    2100    11.697549   -14.599737    1.6237216    1.0969529    1.0083102 
-    2200    11.682062   -14.610972    1.4641234    1.0747922    1.0083102 
-    2300    11.075799   -13.986408    1.3034228    1.0637119    1.0083102 
-    2400    11.362073   -14.290331    1.4934327    1.0304709    1.0083102 
-    2500    11.100258   -14.006922    1.5476543    1.0415512    1.0193906 
-    2600     11.12995   -14.013738     1.648208    1.0526316    1.0193906 
-    2700    10.709161   -13.560172     1.396234    1.0193906    1.0083102 
-    2800    10.827433   -13.654426    1.0691842    1.0304709    1.0083102 
-    2900    10.653946   -13.622298    1.0985321    1.0304709    1.0083102 
-    3000    10.277755   -13.110194   0.80184675    1.0304709    1.0083102 
-    3100    9.9099809   -12.702359    1.0351594    1.0304709    1.0193906 
-    3200    9.7539825   -12.558768   0.54465848    1.0526316    1.0083102 
-    3300    10.126666   -12.949441   0.64914734    1.0304709    1.0083102 
-    3400    9.5324496   -12.338741    1.2896056    1.0193906    1.0193906 
-    3500    9.4041639   -12.170248   0.72157285    1.0304709    1.0083102 
-    3600    9.2601291   -12.094438    1.1638062    1.0415512    1.0193906 
-    3700    9.7052324   -12.503428    1.0681965    1.0193906    1.0193906 
-    3800    9.1757619    -11.95576    1.2517655    1.0637119    1.0083102 
-    3900    9.2622488   -12.036744   0.49874718    1.0193906    1.0083102 
-    4000    8.8510215   -11.634558    1.0887428    1.0415512    1.0193906 
-    4100    8.3821331   -11.145234   0.91008971    1.0193906    1.0083102 
-    4200    8.2295054   -10.970304    0.5181043    1.0304709    1.0083102 
-    4300    8.2161013   -10.942353   0.42128421    1.0304709    1.0193906 
-    4400    7.7366945     -10.4592   0.79646198    1.0304709    1.0193906 
-    4500    7.6089407   -10.446852    1.0059975    1.0083102    1.0193906 
-    4600    7.6662499   -10.406613    1.7369986    1.0193906    1.0083102 
-    4700    7.9515739   -10.665324   0.73173058    1.0193906    1.0083102 
-    4800    7.7580664   -10.520311    1.1065958    1.0304709    1.0083102 
-    4900     7.561205   -10.291568   0.97923495    1.0083102    1.0193906 
-    5000    7.4169102   -10.130439    1.1566293    1.0193906    1.0193906 
-    5100    7.5994418   -10.310725    1.1081236    1.0193906    1.0193906 
-    5200    7.4637026   -10.211945   0.46308591    1.0193906    1.0083102 
-    5300    7.5864081   -10.289039   0.55146387    1.0415512    1.0083102 
-    5400    7.2190688   -9.8943729   0.56255805    1.0193906    1.0193906 
-    5500    7.3953465   -10.112294   0.49166363    1.0193906    1.0193906 
-    5600    7.3584536   -10.027488   0.69227871    1.0193906    1.0193906 
-    5700     6.932639   -9.6121874   0.67344283    1.0304709    1.0083102 
-    5800     7.088604   -9.7715725   0.20307999    1.0193906    1.0193906 
-    5900    6.9761247   -9.6446998   0.90406994    1.0083102    1.0083102 
-    6000    6.8763621   -9.5236579   0.57873884    1.0415512    1.0083102 
-    6100     6.939987   -9.5929188   0.36904108    1.0304709    1.0083102 
-    6200     6.820038   -9.4635599   0.63193653    1.0304709    1.0083102 
-    6300    6.8288347   -9.4833639   0.41971515    1.0415512    1.0304709 
-    6400    6.8690672   -9.5446244    1.0201589    1.0415512    1.0193906 
-    6500    6.4727631   -9.1148404   0.80775699    1.0193906    1.0193906 
-    6600    6.7113328   -9.3554765   0.61684835    1.0083102    1.0083102 
-    6700    6.5896516   -9.2696941   0.58593745    1.0526316    1.0193906 
-    6800    6.5609717   -9.2314045    1.2897992    1.0193906    1.0083102 
-    6900    6.6225137   -9.2809347   0.47677707    1.0415512    1.0083102 
-    7000    6.6617661   -9.3147214   0.72415312    1.0304709    1.0193906 
-    7100    6.5773856   -9.2843036    0.7800794    1.0304709    1.0083102 
-    7200    6.7300254   -9.4233488   0.73403634    1.0193906    1.0193906 
-    7300    6.8497011   -9.4992354   0.97755826    1.0304709    1.0193906 
-    7400    6.5848304   -9.2649536   0.89449647    1.0526316    1.0193906 
-    7500    6.6468599   -9.3004561   0.53259674    1.0304709    1.0083102 
-    7600    6.7096387   -9.3824628   0.40095675    1.0193906    1.0083102 
-    7700    6.6205931   -9.2612947   0.44113095    1.0083102    1.0083102 
-    7800     6.444935    -9.073124   0.47355329    1.0193906    1.0083102 
-    7900    6.6143353   -9.2763501   0.57936627    1.0193906    1.0083102 
-    8000    6.5718284   -9.2099799   0.88048189    1.0637119    1.0083102 
-    8100    6.9155381   -9.5644544   0.36029314    1.0415512    1.0083102 
-    8200    6.4217261   -9.0582117    0.4577164    1.0193906    1.0193906 
-    8300    6.4639521   -9.0911283   0.50560328    1.0193906    1.0193906 
-    8400    6.2047897   -8.8357836   0.71150301    1.0083102    1.0083102 
-    8500    6.5688691   -9.2701491    0.5963871    1.0193906    1.0083102 
-    8600    6.6803448   -9.3311473   0.47008064    1.0304709    1.0083102 
-    8700    6.4794219   -9.1136868   0.97764575    1.0193906    1.0193906 
-    8800    6.3899651   -9.0655629   0.72557611    1.0083102    1.0193906 
-    8900    6.4446062   -9.1121453   0.53050589    1.0193906    1.0083102 
-    9000    6.7012614   -9.3365992   0.63041848    1.0415512    1.0083102 
-    9100    6.3982388   -9.0510004   0.34575359    1.0415512    1.0083102 
-    9200    6.9775773   -9.6647109   0.97993232    1.0304709    1.0193906 
-    9300    6.5504231   -9.2113542   0.58697844    1.0193906    1.0193906 
-    9400    6.6900283   -9.3954145   0.40867465    1.0083102    1.0193906 
-    9500    6.3553229   -8.9965934   0.60133843    1.0526316    1.0193906 
-    9600    6.4861076   -9.1404384    1.0033387    1.0193906    1.0193906 
-    9700     6.469481   -9.1202491   0.85523385    1.0083102    1.0193906 
-    9800    6.5508552    -9.188341    0.6068644    1.0304709    1.0083102 
-    9900    6.4355199   -9.1044882   0.83288252    1.0304709    1.0193906 
-   10000    6.4850092   -9.1433721   0.58691238    1.0193906    1.0193906 
-Loop time of 0.418243 on 4 procs for 10000 steps with 361 atoms
-
-Performance: 10328920.895 tau/day, 23909.539 timesteps/s
-87.1% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.062269   | 0.073833   | 0.096031   |   4.9 | 17.65
-Neigh   | 0.066658   | 0.072882   | 0.084956   |   2.7 | 17.43
-Comm    | 0.10814    | 0.13013    | 0.14677    |   4.4 | 31.11
-Output  | 0.0015733  | 0.0017747  | 0.0023153  |   0.7 |  0.42
-Modify  | 0.060045   | 0.060904   | 0.061674   |   0.3 | 14.56
-Other   |            | 0.07872    |            |       | 18.82
-
-Nlocal:    90.25 ave 92 max 89 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    33.25 ave 57 max 13 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-Neighs:    309.25 ave 496 max 125 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-
-Total # of neighbors = 1237
-Ave neighs/atom = 3.42659
-Neighbor list builds = 3620
-Dangerous builds = 0
-Total wall time: 0:00:00

examples/balance/log.27Nov18.balance.group.dynamic.g++.2

@@ -1,110 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-variable	factor index 1.0
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000552893 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-balance		1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
-balance		1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  rebalancing time: 0.000512123 seconds
-  iteration count = 1
-  group weights: fast=1 slow=1
-  initial/final max load/proc = 2000 2000
-  initial/final imbalance factor = 1 1
-  x cuts: 0 0.5 1
-  y cuts: 0 1
-  z cuts: 0 1
-fix		0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor}
-fix		0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250
-Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.628 | 4.819 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039    4738.2137 
-     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885    4738.2137 
-     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162    4738.2137 
-     200     0.536665   -6.2530113            0    -5.448215    -1.933468    4738.2137 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847    4738.2137 
-Loop time of 1.95661 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 55197.383 tau/day, 127.772 timesteps/s
-99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.0628     | 1.263      | 1.4632     |  17.8 | 64.55
-Neigh   | 0.42332    | 0.43486    | 0.44639    |   1.7 | 22.22
-Comm    | 0.033167   | 0.2449     | 0.45664    |  42.8 | 12.52
-Output  | 0.00015879 | 0.00017142 | 0.00018406 |   0.0 |  0.01
-Modify  | 0.010039   | 0.010042   | 0.010045   |   0.0 |  0.51
-Other   |            | 0.003658   |            |       |  0.19
-
-Nlocal:    2000 ave 2000 max 2000 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Nghost:    10441 ave 10457 max 10425 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298332 ave 349156 max 247508 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596664
-Ave neighs/atom = 149.166
-Neighbor list builds = 25
-Dangerous builds = 0
-Total wall time: 0:00:01

examples/balance/log.27Nov18.balance.group.dynamic.g++.4

@@ -1,110 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-variable	factor index 1.0
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000427008 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-balance		1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
-balance		1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  rebalancing time: 0.000735044 seconds
-  iteration count = 2
-  group weights: fast=1 slow=1
-  initial/final max load/proc = 1200 1200
-  initial/final imbalance factor = 1.2 1.2
-  x cuts: 0 0.25 0.5 0.6875 1
-  y cuts: 0 1
-  z cuts: 0 1
-fix		0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor}
-fix		0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250
-Per MPI rank memory allocation (min/avg/max) = 3.566 | 3.947 | 4.329 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778    4738.2137 
-     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606    4738.2137 
-     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568    4738.2137 
-     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104    4738.2137 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995    4738.2137 
-Loop time of 1.48981 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 72492.623 tau/day, 167.807 timesteps/s
-96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.22803    | 0.67101    | 1.1622     |  43.7 | 45.04
-Neigh   | 0.20611    | 0.2259     | 0.23756    |   2.5 | 15.16
-Comm    | 0.085412   | 0.58198    | 1.045      |  47.7 | 39.06
-Output  | 0.00016332 | 0.00028861 | 0.0006516  |   0.0 |  0.02
-Modify  | 0.0069213  | 0.0070978  | 0.0072331  |   0.1 |  0.48
-Other   |            | 0.003534   |            |       |  0.24
-
-Nlocal:    1000 ave 1001 max 999 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Nghost:    8727 ave 8761 max 8674 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-Neighs:    149349 ave 260848 max 51191 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 597396
-Ave neighs/atom = 149.349
-Neighbor list builds = 25
-Dangerous builds = 0
-Total wall time: 0:00:01

examples/balance/log.27Nov18.balance.group.static.g++.2

@@ -1,146 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-variable	factor index 1.0
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.00050807 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-balance		1.0 shift x 5 1.1 # out unweighted.txt
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  rebalancing time: 0.000545979 seconds
-  iteration count = 1
-  initial/final max load/proc = 2000 2000
-  initial/final imbalance factor = 1 1
-  x cuts: 0 0.5 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-balance		1.0 x uniform
-  rebalancing time: 0.000159502 seconds
-  iteration count = 0
-  initial/final max load/proc = 2000 2000
-  initial/final imbalance factor = 1 1
-  x cuts: 0 0.5 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-variable        weight atom (type==1)*1.0+(type==2)*v_factor
-balance		1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
-  rebalancing time: 0.000320673 seconds
-  iteration count = 1
-  weight variable: weight
-  initial/final max load/proc = 2000 2000
-  initial/final imbalance factor = 1 1
-  x cuts: 0 0.5 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-balance		1.0 x uniform
-  rebalancing time: 0.000132561 seconds
-  iteration count = 0
-  initial/final max load/proc = 2000 2000
-  initial/final imbalance factor = 1 1
-  x cuts: 0 0.5 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-balance		1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
-balance		1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
-  rebalancing time: 0.000235796 seconds
-  iteration count = 1
-  group weights: fast=1 slow=1
-  initial/final max load/proc = 2000 2000
-  initial/final imbalance factor = 1 1
-  x cuts: 0 0.5 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250
-Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358 
-      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039 
-     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885 
-     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162 
-     200     0.536665   -6.2530113            0    -5.448215    -1.933468 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847 
-Loop time of 1.99136 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 54234.216 tau/day, 125.542 timesteps/s
-99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.0081     | 1.262      | 1.5159     |  22.6 | 63.37
-Neigh   | 0.40357    | 0.41713    | 0.43069    |   2.1 | 20.95
-Comm    | 0.033287   | 0.30076    | 0.56822    |  48.8 | 15.10
-Output  | 0.00014162 | 0.00015128 | 0.00016093 |   0.0 |  0.01
-Modify  | 0.0072243  | 0.0073462  | 0.007468   |   0.1 |  0.37
-Other   |            | 0.003961   |            |       |  0.20
-
-Nlocal:    2000 ave 2051 max 1949 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10443 ave 10506 max 10380 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298332 ave 363449 max 233215 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596664
-Ave neighs/atom = 149.166
-Neighbor list builds = 24
-Dangerous builds = 0
-Total wall time: 0:00:02

examples/balance/log.27Nov18.balance.group.static.g++.4

@@ -1,146 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-variable	factor index 1.0
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000426769 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-balance		1.0 shift x 5 1.1 # out unweighted.txt
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  rebalancing time: 0.000867605 seconds
-  iteration count = 2
-  initial/final max load/proc = 1200 1200
-  initial/final imbalance factor = 1.2 1.2
-  x cuts: 0 0.25 0.5 0.6875 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-balance		1.0 x uniform
-  rebalancing time: 0.000295401 seconds
-  iteration count = 0
-  initial/final max load/proc = 1200 1200
-  initial/final imbalance factor = 1.2 1.2
-  x cuts: 0 0.25 0.5 0.75 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-variable        weight atom (type==1)*1.0+(type==2)*v_factor
-balance		1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
-  rebalancing time: 0.000428915 seconds
-  iteration count = 2
-  weight variable: weight
-  initial/final max load/proc = 1200 1200
-  initial/final imbalance factor = 1.2 1.2
-  x cuts: 0 0.25 0.5 0.6875 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-balance		1.0 x uniform
-  rebalancing time: 0.000236273 seconds
-  iteration count = 0
-  initial/final max load/proc = 1200 1200
-  initial/final imbalance factor = 1.2 1.2
-  x cuts: 0 0.25 0.5 0.75 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-balance		1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
-balance		1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
-  rebalancing time: 0.000319958 seconds
-  iteration count = 2
-  group weights: fast=1 slow=1
-  initial/final max load/proc = 1200 1200
-  initial/final imbalance factor = 1.2 1.2
-  x cuts: 0 0.25 0.5 0.6875 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250
-Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358 
-      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778 
-     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606 
-     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568 
-     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
-Loop time of 1.45972 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 73986.752 tau/day, 171.266 timesteps/s
-95.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.34936    | 0.66325    | 1.1729     |  40.9 | 45.44
-Neigh   | 0.15811    | 0.20835    | 0.24806    |   7.4 | 14.27
-Comm    | 0.04955    | 0.57875    | 0.86745    |  43.6 | 39.65
-Output  | 0.00015831 | 0.00028872 | 0.00064492 |   0.0 |  0.02
-Modify  | 0.0030367  | 0.0040676  | 0.0050561  |   1.1 |  0.28
-Other   |            | 0.005014   |            |       |  0.34
-
-Nlocal:    1000 ave 1263 max 712 min
-Histogram: 1 0 0 0 1 0 1 0 0 1
-Nghost:    8711.5 ave 9045 max 8325 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Neighs:    149325 ave 275165 max 77227 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-
-Total # of neighbors = 597299
-Ave neighs/atom = 149.325
-Neighbor list builds = 23
-Dangerous builds = 0
-Total wall time: 0:00:01

examples/balance/log.27Nov18.balance.kspace.g++.2

@@ -1,117 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-#atom_style	charge
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000510931 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-#set type 1:2    charge 0.0
-
-velocity	all create 1.0 87287
-
-pair_style	lj/long/coul/long long off 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-kspace_style    pppm/disp 1.0e-4
-kspace_modify   gewald/disp 0.1
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-fix		0 all balance 20 1.0 shift x 5 1.0                 weight group 2 fast 1.0 slow 2.0 weight time 0.66
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		500
-PPPMDisp initialization ...
-  Dispersion G vector (1/distance) = 0.1
-  Dispersion grid = 2 2 2
-  Dispersion stencil order = 5
-  Dispersion estimated absolute RMS force accuracy = 1.01251
-  Dispersion estimated absolute real space RMS force accuracy = 1.01251
-  Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
-  Disperion estimated relative force accuracy = 1.01251
-  using double precision FFTs
-  3d grid and FFT values/proc dispersion = 294 4
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/long/coul/long, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.846 | 5.014 | 5.182 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1    52.148338            0    53.647963     94.09503    4738.2137 
-      50    17.747599    42.836975            0    69.451719    143.44398    4738.2137 
-     100    9.0390947     49.78615            0    63.341402    117.79296    4738.2137 
-     150    13.456072    47.810527            0    67.989589    140.52068    4738.2137 
-     200    11.358932    52.542448            0    69.576586    142.87196    4738.2137 
-     250    13.204593    48.601437            0    68.403375    134.97484    4738.2137 
-     300    12.061996    50.642194            0    68.730665    133.27077    4738.2137 
-     350    14.107163    50.201375            0    71.356829    143.54662    4738.2137 
-     400    12.053939    50.221116            0    68.297504    132.01999    4738.2137 
-     450    13.523963    50.829687            0     71.11056     143.8183    4738.2137 
-     500    13.135822    50.150114            0    69.848921    137.26364    4738.2137 
-Loop time of 6.95261 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 31067.471 tau/day, 71.915 timesteps/s
-99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.8521     | 3.0997     | 3.3472     |  14.1 | 44.58
-Kspace  | 1.1859     | 1.303      | 1.4202     |  10.3 | 18.74
-Neigh   | 2.2324     | 2.387      | 2.5417     |  10.0 | 34.33
-Comm    | 0.1003     | 0.12513    | 0.14996    |   7.0 |  1.80
-Output  | 0.00033641 | 0.00036693 | 0.00039744 |   0.0 |  0.01
-Modify  | 0.026408   | 0.02737    | 0.028331   |   0.6 |  0.39
-Other   |            | 0.009989   |            |       |  0.14
-
-Nlocal:    2000 ave 2316 max 1684 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    9543.5 ave 9675 max 9412 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    254445 ave 276022 max 232868 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 508890
-Ave neighs/atom = 127.222
-Neighbor list builds = 124
-Dangerous builds = 97
-Total wall time: 0:00:06

examples/balance/log.27Nov18.balance.kspace.g++.4

@@ -1,117 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-#atom_style	charge
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000432491 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-#set type 1:2    charge 0.0
-
-velocity	all create 1.0 87287
-
-pair_style	lj/long/coul/long long off 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-kspace_style    pppm/disp 1.0e-4
-kspace_modify   gewald/disp 0.1
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-fix		0 all balance 20 1.0 shift x 5 1.0                 weight group 2 fast 1.0 slow 2.0 weight time 0.66
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		500
-PPPMDisp initialization ...
-  Dispersion G vector (1/distance) = 0.1
-  Dispersion grid = 2 2 2
-  Dispersion stencil order = 5
-  Dispersion estimated absolute RMS force accuracy = 1.01251
-  Dispersion estimated absolute real space RMS force accuracy = 1.01251
-  Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
-  Disperion estimated relative force accuracy = 1.01251
-  using double precision FFTs
-  3d grid and FFT values/proc dispersion = 294 4
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/long/coul/long, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.291 | 4.423 | 4.656 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1    52.148338            0    53.647963     94.09503    4738.2137 
-      50    17.850656    42.620113            0    69.389403    142.80556    4738.2137 
-     100    9.4607189    49.700118            0    63.887649    117.51739    4738.2137 
-     150    13.992056    47.731988            0    68.714825    140.56926    4738.2137 
-     200    11.617635    52.509394            0     69.93149     142.6933    4738.2137 
-     250    13.536287     48.33108            0    68.630434    133.91794    4738.2137 
-     300    12.619985    50.328139            0    69.253384    132.46719    4738.2137 
-     350    14.497923    50.092405            0    71.833853    143.39356    4738.2137 
-     400    12.228079    50.202361            0    68.539894    131.75614    4738.2137 
-     450     14.01349    50.908526            0    71.923506    144.25732    4738.2137 
-     500    13.277341    50.381613            0    70.292644    137.20282    4738.2137 
-Loop time of 6.17838 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 34960.628 tau/day, 80.927 timesteps/s
-93.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.74813    | 1.6453     | 2.5052     |  65.7 | 26.63
-Kspace  | 1.036      | 2.9098     | 4.5974     |  94.8 | 47.10
-Neigh   | 0.27464    | 1.2099     | 2.4155     |  84.8 | 19.58
-Comm    | 0.1711     | 0.36843    | 0.5217     |  25.2 |  5.96
-Output  | 0.00052595 | 0.0053349  | 0.0074508  |   3.8 |  0.09
-Modify  | 0.023363   | 0.027308   | 0.032521   |   2.3 |  0.44
-Other   |            | 0.01228    |            |       |  0.20
-
-Nlocal:    1000 ave 2002 max 241 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost:    7608 ave 9312 max 5850 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    127345 ave 211903 max 47616 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 509381
-Ave neighs/atom = 127.345
-Neighbor list builds = 124
-Dangerous builds = 97
-Total wall time: 0:00:06

examples/balance/log.27Nov18.balance.neigh.dynamic.g++.2

@@ -1,228 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000553608 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.8 weight store WEIGHT
-compute		p all property/atom d_WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
-
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mp4 c_p type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
-
-thermo		50
-run		500
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
-Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039    4738.2137 
-     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885    4738.2137 
-     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162    4738.2137 
-     200     0.536665   -6.2530113            0    -5.448215    -1.933468    4738.2137 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847    4738.2137 
-     300   0.55111476   -6.2727642            0   -5.4462987   -2.0384873    4738.2137 
-     350   0.55211503    -6.274054            0   -5.4460885   -2.0116976    4738.2137 
-     400   0.54638463   -6.2661715            0   -5.4467995    -1.992248    4738.2137 
-     450   0.55885307   -6.2852263            0   -5.4471563   -2.0669747    4738.2137 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
-Loop time of 3.92718 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 55001.290 tau/day, 127.318 timesteps/s
-99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.2902     | 2.6102     | 2.9303     |  19.8 | 66.47
-Neigh   | 0.89715    | 0.89718    | 0.8972     |   0.0 | 22.85
-Comm    | 0.074355   | 0.39408    | 0.7138     |  50.9 | 10.03
-Output  | 0.0003202  | 0.00035989 | 0.00039959 |   0.0 |  0.01
-Modify  | 0.016438   | 0.016832   | 0.017226   |   0.3 |  0.43
-Other   |            | 0.008523   |            |       |  0.22
-
-Nlocal:    2000 ave 2056 max 1944 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10457.5 ave 10508 max 10407 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298070 ave 333007 max 263132 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596139
-Ave neighs/atom = 149.035
-Neighbor list builds = 51
-Dangerous builds = 0
-run		500
-Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
-     550   0.54137926   -6.2592773            0   -5.4474115   -1.9770236    4738.2137 
-     600   0.54022886   -6.2573307            0     -5.44719   -1.9619637    4738.2137 
-     650   0.54709009   -6.2678862            0   -5.4474562   -1.9958342    4738.2137 
-     700   0.54590044   -6.2656903            0   -5.4470444   -1.9957108    4738.2137 
-     750   0.55098488   -6.2724831            0   -5.4462124   -2.0287523    4738.2137 
-     800    0.5520987   -6.2739184            0   -5.4459774   -2.0084991    4738.2137 
-     850   0.54963958   -6.2702473            0    -5.445994   -1.9740031    4738.2137 
-     900   0.54390586   -6.2615476            0   -5.4458927   -1.9400871    4738.2137 
-     950   0.54741732   -6.2665755            0   -5.4456548   -1.9466417    4738.2137 
-    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624    4738.2137 
-Loop time of 3.83028 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 56392.741 tau/day, 130.539 timesteps/s
-99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.263      | 2.5605     | 2.858      |  18.6 | 66.85
-Neigh   | 0.8789     | 0.88341    | 0.88791    |   0.5 | 23.06
-Comm    | 0.068052   | 0.36076    | 0.65347    |  48.7 |  9.42
-Output  | 0.0003016  | 0.0003438  | 0.000386   |   0.0 |  0.01
-Modify  | 0.016381   | 0.016829   | 0.017277   |   0.3 |  0.44
-Other   |            | 0.008426   |            |       |  0.22
-
-Nlocal:    2000 ave 2049 max 1951 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10389 ave 10436 max 10342 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    300836 ave 335987 max 265684 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 601671
-Ave neighs/atom = 150.418
-Neighbor list builds = 51
-Dangerous builds = 0
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624    4738.2137 
-    1050   0.54633412   -6.2656384            0   -5.4463421   -1.9012895    4738.2137 
-    1100   0.54325667   -6.2612166            0   -5.4465353   -1.8870463    4738.2137 
-    1150   0.55057583   -6.2719187            0   -5.4462614   -1.9575881    4738.2137 
-    1200   0.53728175    -6.251744            0   -5.4460228   -1.8124097    4738.2137 
-    1250   0.54077561   -6.2567544            0   -5.4457938   -1.8418134    4738.2137 
-    1300   0.54430333    -6.260995            0   -5.4447442    -1.856351    4738.2137 
-    1350   0.55097839   -6.2715909            0   -5.4453299   -1.9014337    4738.2137 
-    1400   0.53858139   -6.2526781            0    -5.445008   -1.7965773    4738.2137 
-    1450    0.5421844   -6.2574683            0    -5.444395   -1.7901189    4738.2137 
-    1500   0.54200617   -6.2571433            0   -5.4443373   -1.8000344    4738.2137 
-Loop time of 3.81946 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 56552.445 tau/day, 130.908 timesteps/s
-99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.2594     | 2.5549     | 2.8504     |  18.5 | 66.89
-Neigh   | 0.86746    | 0.87203    | 0.8766     |   0.5 | 22.83
-Comm    | 0.06715    | 0.36699    | 0.66684    |  49.5 |  9.61
-Output  | 0.00029325 | 0.00033867 | 0.00038409 |   0.0 |  0.01
-Modify  | 0.016529   | 0.016817   | 0.017105   |   0.2 |  0.44
-Other   |            | 0.008371   |            |       |  0.22
-
-Nlocal:    2000 ave 2034 max 1966 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10386 ave 10936 max 9836 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    302958 ave 337188 max 268729 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 605917
-Ave neighs/atom = 151.479
-Neighbor list builds = 51
-Dangerous builds = 0
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1500   0.54200617   -6.2571433            0   -5.4443373   -1.8000344    4738.2137 
-    1550   0.53713593   -6.2504069            0   -5.4449044    -1.764709    4738.2137 
-    1600   0.54679556   -6.2646482            0   -5.4446599   -1.8115775    4738.2137 
-    1650   0.53806577   -6.2519006            0   -5.4450037   -1.7409142    4738.2137 
-    1700    0.5347951   -6.2468962            0   -5.4449041   -1.7162331    4738.2137 
-    1750   0.53714568   -6.2506577            0   -5.4451406   -1.7340499    4738.2137 
-    1800   0.52749839   -6.2358664            0   -5.4448167   -1.6874961    4738.2137 
-    1850   0.54585956   -6.2629394            0   -5.4443547   -1.7758764    4738.2137 
-    1900   0.53010831   -6.2387561            0   -5.4437925   -1.6381825    4738.2137 
-    1950   0.54288557   -6.2583073            0   -5.4441826   -1.7368524    4738.2137 
-    2000   0.52765923   -6.2348572            0   -5.4435663   -1.5588839    4738.2137 
-Loop time of 3.78423 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 57078.976 tau/day, 132.127 timesteps/s
-99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.2449     | 2.5388     | 2.8328     |  18.4 | 67.09
-Neigh   | 0.85527    | 0.85828    | 0.86129    |   0.3 | 22.68
-Comm    | 0.065453   | 0.36215    | 0.65885    |  49.3 |  9.57
-Output  | 0.00030518 | 0.00032794 | 0.00035071 |   0.0 |  0.01
-Modify  | 0.016444   | 0.016597   | 0.01675    |   0.1 |  0.44
-Other   |            | 0.008044   |            |       |  0.21
-
-Nlocal:    2000 ave 2031 max 1969 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10334 ave 10921 max 9747 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    303988 ave 338808 max 269168 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 607976
-Ave neighs/atom = 151.994
-Neighbor list builds = 51
-Dangerous builds = 0
-
-Total wall time: 0:00:15

examples/balance/log.27Nov18.balance.neigh.dynamic.g++.4

@@ -1,228 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000430107 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.8 weight store WEIGHT
-compute		p all property/atom d_WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
-
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mp4 c_p type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
-
-thermo		50
-run		500
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
-Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778    4738.2137 
-     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606    4738.2137 
-     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568    4738.2137 
-     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104    4738.2137 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995    4738.2137 
-     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842    4738.2137 
-     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056    4738.2137 
-     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594    4738.2137 
-     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161    4738.2137 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
-Loop time of 2.45924 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 87831.985 tau/day, 203.315 timesteps/s
-97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.1372     | 1.4179     | 1.6656     |  18.1 | 57.66
-Neigh   | 0.30681    | 0.46841    | 0.69372    |  24.1 | 19.05
-Comm    | 0.46019    | 0.55206    | 0.6052     |   7.7 | 22.45
-Output  | 0.00034404 | 0.0005753  | 0.001132   |   0.0 |  0.02
-Modify  | 0.007339   | 0.0099927  | 0.013719   |   2.7 |  0.41
-Other   |            | 0.01029    |            |       |  0.42
-
-Nlocal:    1000 ave 1549 max 605 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8755 ave 9851 max 8071 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs:    149308 ave 164554 max 128538 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-
-Total # of neighbors = 597231
-Ave neighs/atom = 149.308
-Neighbor list builds = 50
-Dangerous builds = 0
-run		500
-Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
-     550   0.53879347   -6.2554274            0   -5.4474393   -1.9756834    4738.2137 
-     600   0.54275982   -6.2616799            0   -5.4477437   -1.9939993    4738.2137 
-     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672    4738.2137 
-     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967    4738.2137 
-     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675    4738.2137 
-     800   0.55061744   -6.2725556            0   -5.4468359   -2.0100922    4738.2137 
-     850   0.55371614   -6.2763992            0   -5.4460326   -2.0065329    4738.2137 
-     900   0.54756622   -6.2668303            0   -5.4456863   -1.9796122    4738.2137 
-     950   0.54791593   -6.2673161            0   -5.4456477   -1.9598278    4738.2137 
-    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
-Loop time of 2.389 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 90414.542 tau/day, 209.293 timesteps/s
-97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2112     | 1.381      | 1.5214     |  11.0 | 57.81
-Neigh   | 0.29746    | 0.48382    | 0.74669    |  27.5 | 20.25
-Comm    | 0.40449    | 0.50032    | 0.57922    |   9.4 | 20.94
-Output  | 0.00033617 | 0.00064272 | 0.0013907  |   0.0 |  0.03
-Modify  | 0.0070128  | 0.010942   | 0.015494   |   3.7 |  0.46
-Other   |            | 0.01223    |            |       |  0.51
-
-Nlocal:    1000 ave 1569 max 595 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8715.25 ave 9779 max 8018 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs:    150170 ave 163282 max 132114 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-
-Total # of neighbors = 600678
-Ave neighs/atom = 150.169
-Neighbor list builds = 53
-Dangerous builds = 0
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
-    1050   0.54629742   -6.2657526            0   -5.4465113    -1.945821    4738.2137 
-    1100   0.55427881   -6.2781733            0    -5.446963   -2.0021027    4738.2137 
-    1150   0.54730654    -6.267257            0   -5.4465025   -1.9420678    4738.2137 
-    1200    0.5388281   -6.2547963            0   -5.4467562    -1.890178    4738.2137 
-    1250   0.54848768   -6.2694237            0   -5.4468979   -1.9636797    4738.2137 
-    1300   0.54134321   -6.2590728            0    -5.447261   -1.9170271    4738.2137 
-    1350   0.53564389   -6.2501521            0   -5.4468871   -1.8642306    4738.2137 
-    1400   0.53726924   -6.2518379            0   -5.4461355   -1.8544028    4738.2137 
-    1450   0.54525935   -6.2632653            0   -5.4455808   -1.9072158    4738.2137 
-    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866985    4738.2137 
-Loop time of 2.45895 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 87842.291 tau/day, 203.339 timesteps/s
-95.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2592     | 1.4017     | 1.5327     |  11.0 | 57.01
-Neigh   | 0.28831    | 0.47661    | 0.75988    |  28.7 | 19.38
-Comm    | 0.41426    | 0.54907    | 0.6044     |  10.6 | 22.33
-Output  | 0.0003705  | 0.00060898 | 0.0012109  |   0.0 |  0.02
-Modify  | 0.014004   | 0.016774   | 0.020669   |   1.9 |  0.68
-Other   |            | 0.01415    |            |       |  0.58
-
-Nlocal:    1000 ave 1543 max 605 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8704.5 ave 9803 max 7983 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs:    150494 ave 166334 max 129306 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-
-Total # of neighbors = 601974
-Ave neighs/atom = 150.494
-Neighbor list builds = 51
-Dangerous builds = 0
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866985    4738.2137 
-    1550   0.55327018   -6.2750126            0   -5.4453148   -1.9506585    4738.2137 
-    1600   0.54419004   -6.2612622            0   -5.4451812   -1.8559437    4738.2137 
-    1650   0.54710034   -6.2661938            0   -5.4457484   -1.8882763    4738.2137 
-    1700   0.53665691   -6.2504958            0   -5.4457117   -1.8068009    4738.2137 
-    1750    0.5486471   -6.2681127            0   -5.4453478   -1.8662656    4738.2137 
-    1800   0.54476222   -6.2615086            0   -5.4445695   -1.8352838    4738.2137 
-    1850   0.54143048   -6.2555517            0    -5.443609   -1.8005726    4738.2137 
-    1900   0.53992511    -6.254136            0   -5.4444508   -1.7768715    4738.2137 
-    1950   0.54665895   -6.2640958            0   -5.4443124   -1.7946993    4738.2137 
-    2000    0.5455751   -6.2625337            0   -5.4443756   -1.8072242    4738.2137 
-Loop time of 2.42708 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 88995.678 tau/day, 206.009 timesteps/s
-97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2482     | 1.3902     | 1.5329     |  10.6 | 57.28
-Neigh   | 0.31099    | 0.50813    | 0.78451    |  28.1 | 20.94
-Comm    | 0.37293    | 0.5011     | 0.58684    |  11.2 | 20.65
-Output  | 0.00033593 | 0.00060582 | 0.0012991  |   0.0 |  0.02
-Modify  | 0.007091   | 0.0097566  | 0.013303   |   2.7 |  0.40
-Other   |            | 0.01727    |            |       |  0.71
-
-Nlocal:    1000 ave 1539 max 607 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8677 ave 9837 max 7981 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-Neighs:    151655 ave 168263 max 129443 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-
-Total # of neighbors = 606619
-Ave neighs/atom = 151.655
-Neighbor list builds = 56
-Dangerous builds = 0
-
-Total wall time: 0:00:09

examples/balance/log.27Nov18.balance.neigh.rcb.g++.2

@@ -1,141 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000511885 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-comm_style	tiled
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
-compute		p all property/atom d_WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
-
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-
-run		250
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
-Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039    4738.2137 
-     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885    4738.2137 
-     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162    4738.2137 
-     200     0.536665   -6.2530113            0    -5.448215    -1.933468    4738.2137 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847    4738.2137 
-Loop time of 1.80309 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 59897.213 tau/day, 138.651 timesteps/s
-97.9% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2185     | 1.2646     | 1.3106     |   4.1 | 70.13
-Neigh   | 0.43131    | 0.43248    | 0.43365    |   0.2 | 23.99
-Comm    | 0.045418   | 0.090311   | 0.1352     |  14.9 |  5.01
-Output  | 0.00017476 | 0.00021195 | 0.00024915 |   0.0 |  0.01
-Modify  | 0.011012   | 0.01103    | 0.011048   |   0.0 |  0.61
-Other   |            | 0.004476   |            |       |  0.25
-
-Nlocal:    2000 ave 2000 max 2000 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Nghost:    10412.5 ave 10414 max 10411 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298332 ave 299797 max 296867 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596664
-Ave neighs/atom = 149.166
-Neighbor list builds = 25
-Dangerous builds = 0
-run             250
-Per MPI rank memory allocation (min/avg/max) = 4.929 | 4.929 | 4.93 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847    4738.2137 
-     300   0.55111476   -6.2727642            0   -5.4462987   -2.0384873    4738.2137 
-     350   0.55211503    -6.274054            0   -5.4460885   -2.0116976    4738.2137 
-     400   0.54638463   -6.2661715            0   -5.4467995    -1.992248    4738.2137 
-     450   0.55885307   -6.2852263            0   -5.4471563   -2.0669747    4738.2137 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
-Loop time of 1.77097 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 60983.669 tau/day, 141.166 timesteps/s
-99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.2353     | 1.2515     | 1.2678     |   1.5 | 70.67
-Neigh   | 0.44235    | 0.44303    | 0.44371    |   0.1 | 25.02
-Comm    | 0.045978   | 0.061555   | 0.077133   |   6.3 |  3.48
-Output  | 0.0001564  | 0.00016713 | 0.00017786 |   0.0 |  0.01
-Modify  | 0.010305   | 0.01031    | 0.010315   |   0.0 |  0.58
-Other   |            | 0.004365   |            |       |  0.25
-
-Nlocal:    2000 ave 2000 max 2000 min
-Histogram: 2 0 0 0 0 0 0 0 0 0
-Nghost:    10466.5 ave 10470 max 10463 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298070 ave 349236 max 246903 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596139
-Ave neighs/atom = 149.035
-Neighbor list builds = 26
-Dangerous builds = 0
-
-Total wall time: 0:00:03

examples/balance/log.27Nov18.balance.neigh.rcb.g++.4

@@ -1,141 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000440836 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-comm_style	tiled
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-fix		0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
-compute		p all property/atom d_WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
-
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-
-run		250
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
-Per MPI rank memory allocation (min/avg/max) = 3.917 | 3.927 | 3.945 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778    4738.2137 
-     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606    4738.2137 
-     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568    4738.2137 
-     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104    4738.2137 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995    4738.2137 
-Loop time of 1.0693 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 101000.295 tau/day, 233.797 timesteps/s
-89.5% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.58255    | 0.65493    | 0.72281    |   8.3 | 61.25
-Neigh   | 0.214      | 0.22344    | 0.23158    |   1.4 | 20.90
-Comm    | 0.10451    | 0.17801    | 0.25967    |  17.3 | 16.65
-Output  | 0.00015521 | 0.00020903 | 0.00034142 |   0.0 |  0.02
-Modify  | 0.007113   | 0.0073407  | 0.0076027  |   0.2 |  0.69
-Other   |            | 0.005369   |            |       |  0.50
-
-Nlocal:    1000 ave 1005 max 996 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost:    7674 ave 7679 max 7670 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-Neighs:    149349 ave 149991 max 147960 min
-Histogram: 1 0 0 0 0 0 0 1 0 2
-
-Total # of neighbors = 597396
-Ave neighs/atom = 149.349
-Neighbor list builds = 25
-Dangerous builds = 0
-run             250
-Per MPI rank memory allocation (min/avg/max) = 3.922 | 4.004 | 4.078 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995    4738.2137 
-     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842    4738.2137 
-     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056    4738.2137 
-     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594    4738.2137 
-     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161    4738.2137 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
-Loop time of 0.999028 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 108105.088 tau/day, 250.243 timesteps/s
-93.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.60256    | 0.6507     | 0.68091    |   3.8 | 65.13
-Neigh   | 0.21602    | 0.21945    | 0.22516    |   0.8 | 21.97
-Comm    | 0.087366   | 0.11787    | 0.16957    |   9.6 | 11.80
-Output  | 0.00016737 | 0.00028127 | 0.00057006 |   0.0 |  0.03
-Modify  | 0.0065138  | 0.0066211  | 0.0067828  |   0.1 |  0.66
-Other   |            | 0.004103   |            |       |  0.41
-
-Nlocal:    1000 ave 1005 max 994 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Nghost:    7675.75 ave 7703 max 7648 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Neighs:    149308 ave 173909 max 124842 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 597231
-Ave neighs/atom = 149.308
-Neighbor list builds = 25
-Dangerous builds = 0
-
-Total wall time: 0:00:02

examples/balance/log.27Nov18.balance.neigh.static.g++.2

@@ -1,211 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-variable	factor index 1.0
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000495195 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-balance		1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
-  rebalancing time: 0.000623703 seconds
-  iteration count = 1
-  neigh weight factor: 0.8
-  initial/final max load/proc = 2000 2000
-  initial/final imbalance factor = 1 1
-  x cuts: 0 0.5 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250 post no
-Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358 
-      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039 
-     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885 
-     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162 
-     200     0.536665   -6.2530113            0    -5.448215    -1.933468 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847 
-Loop time of 1.97176 on 2 procs for 250 steps with 4000 atoms
-
-balance		1.0 shift x 10 1.0 weight neigh 0.8
-  rebalancing time: 0.000482321 seconds
-  iteration count = 10
-  neigh weight factor: 0.8
-  initial/final max load/proc = 290759 262123
-  initial/final imbalance factor = 1.10982 1.00052
-  x cuts: 0 0.45166 1
-  y cuts: 0 1
-  z cuts: 0 1
-run             250 post no
-Per MPI rank memory allocation (min/avg/max) = 4.304 | 4.492 | 4.681 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847 
-     300   0.55111476   -6.2727642            0   -5.4462987   -2.0384873 
-     350   0.55211503    -6.274054            0   -5.4460885   -2.0116976 
-     400   0.54638463   -6.2661715            0   -5.4467995    -1.992248 
-     450   0.55885307   -6.2852263            0   -5.4471563   -2.0669747 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802 
-Loop time of 1.77716 on 2 procs for 250 steps with 4000 atoms
-
-balance		1.0 shift x 10 1.0 weight neigh 0.8
-  rebalancing time: 0.000497341 seconds
-  iteration count = 10
-  neigh weight factor: 0.8
-  initial/final max load/proc = 296648 269016
-  initial/final imbalance factor = 1.10642 1.00336
-  x cuts: 0 0.501461 1
-  y cuts: 0 1
-  z cuts: 0 1
-run             250 post no
-Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802 
-     550   0.54137926   -6.2592773            0   -5.4474115   -1.9770236 
-     600   0.54022886   -6.2573307            0     -5.44719   -1.9619637 
-     650   0.54709009   -6.2678862            0   -5.4474562   -1.9958342 
-     700   0.54590044   -6.2656903            0   -5.4470444   -1.9957108 
-     750   0.55098488   -6.2724831            0   -5.4462124   -2.0287523 
-Loop time of 2.0039 on 2 procs for 250 steps with 4000 atoms
-
-balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
-  rebalancing time: 0.000368118 seconds
-  iteration count = 10
-  neigh weight factor: 0.8
-  time weight factor: 0.6
-  initial/final max load/proc = 168.493 167.093
-  initial/final imbalance factor = 1.00948 1.00109
-  x cuts: 0 0.499991 1
-  y cuts: 0 1
-  z cuts: 0 1
-run             250
-Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     750   0.55098488   -6.2724831            0   -5.4462124   -2.0287523 
-     800    0.5520987   -6.2739184            0   -5.4459774   -2.0084991 
-     850   0.54963958   -6.2702473            0    -5.445994   -1.9740031 
-     900   0.54390586   -6.2615476            0   -5.4458927   -1.9400871 
-     950   0.54741732   -6.2665755            0   -5.4456548   -1.9466417 
-    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624 
-Loop time of 2.0382 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 52987.998 tau/day, 122.657 timesteps/s
-98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.96918    | 1.257      | 1.5449     |  25.7 | 61.67
-Neigh   | 0.40421    | 0.42672    | 0.44923    |   3.4 | 20.94
-Comm    | 0.032542   | 0.34306    | 0.65358    |  53.0 | 16.83
-Output  | 0.00014377 | 0.00015366 | 0.00016356 |   0.0 |  0.01
-Modify  | 0.0070617  | 0.007337   | 0.0076122  |   0.3 |  0.36
-Other   |            | 0.003878   |            |       |  0.19
-
-Nlocal:    2000 ave 2056 max 1944 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10403.5 ave 10525 max 10282 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    300836 ave 365656 max 236015 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 601671
-Ave neighs/atom = 150.418
-Neighbor list builds = 25
-Dangerous builds = 0
-balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
-  rebalancing time: 0.000344753 seconds
-  iteration count = 10
-  neigh weight factor: 0.8
-  time weight factor: 0.6
-  initial/final max load/proc = 170.235 168.809
-  initial/final imbalance factor = 1.01037 1.00191
-  x cuts: 0 0.49755 1
-  y cuts: 0 1
-  z cuts: 0 1
-run             250
-Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624 
-    1050   0.54633412   -6.2656384            0   -5.4463421   -1.9012895 
-    1100   0.54325667   -6.2612166            0   -5.4465353   -1.8870463 
-    1150   0.55057583   -6.2719187            0   -5.4462614   -1.9575881 
-    1200   0.53728175    -6.251744            0   -5.4460228   -1.8124097 
-    1250   0.54077561   -6.2567544            0   -5.4457938   -1.8418134 
-Loop time of 2.01086 on 2 procs for 250 steps with 4000 atoms
-
-Performance: 53708.387 tau/day, 124.325 timesteps/s
-98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.0037     | 1.2615     | 1.5192     |  23.0 | 62.73
-Neigh   | 0.40846    | 0.4277     | 0.44695    |   2.9 | 21.27
-Comm    | 0.033029   | 0.31012    | 0.5872     |  49.8 | 15.42
-Output  | 0.00014424 | 0.00015259 | 0.00016093 |   0.0 |  0.01
-Modify  | 0.007298   | 0.0074347  | 0.0075715  |   0.2 |  0.37
-Other   |            | 0.003999   |            |       |  0.20
-
-Nlocal:    2000 ave 2038 max 1962 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10391 ave 10489 max 10293 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    301104 ave 358264 max 243943 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 602207
-Ave neighs/atom = 150.552
-Neighbor list builds = 25
-Dangerous builds = 0
-
-Total wall time: 0:00:09

examples/balance/log.27Nov18.balance.neigh.static.g++.4

@@ -1,211 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-variable	factor index 1.0
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000429153 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-balance		1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
-  rebalancing time: 0.000684023 seconds
-  iteration count = 3
-  neigh weight factor: 0.8
-  initial/final max load/proc = 1200 1000
-  initial/final imbalance factor = 1.2 1
-  x cuts: 0 0.25 0.5 0.71875 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250 post no
-Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.802 | 4.188 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358 
-      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778 
-     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606 
-     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568 
-     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
-Loop time of 1.44749 on 4 procs for 250 steps with 4000 atoms
-
-balance		1.0 shift x 10 1.0 weight neigh 0.8
-  rebalancing time: 0.000543356 seconds
-  iteration count = 10
-  neigh weight factor: 0.8
-  initial/final max load/proc = 220132 125739
-  initial/final imbalance factor = 1.75833 1.00436
-  x cuts: 0 0.304443 0.450928 0.626678 1
-  y cuts: 0 1
-  z cuts: 0 1
-run             250 post no
-Per MPI rank memory allocation (min/avg/max) = 3.814 | 3.999 | 4.192 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
-     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842 
-     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056 
-     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594 
-     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015 
-Loop time of 1.19834 on 4 procs for 250 steps with 4000 atoms
-
-balance		1.0 shift x 10 1.0 weight neigh 0.8
-  rebalancing time: 0.000308752 seconds
-  iteration count = 10
-  neigh weight factor: 0.8
-  initial/final max load/proc = 147109 128929
-  initial/final imbalance factor = 1.14487 1.00338
-  x cuts: 0 0.304873 0.449926 0.59527 1
-  y cuts: 0 1
-  z cuts: 0 1
-run             250 post no
-Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015 
-     550   0.53879347   -6.2554274            0   -5.4474393   -1.9756834 
-     600   0.54275982   -6.2616799            0   -5.4477437   -1.9939993 
-     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672 
-     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967 
-     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675 
-Loop time of 1.23246 on 4 procs for 250 steps with 4000 atoms
-
-balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
-  rebalancing time: 0.000306845 seconds
-  iteration count = 10
-  neigh weight factor: 0.8
-  time weight factor: 0.6
-  initial/final max load/proc = 114.116 101.665
-  initial/final imbalance factor = 1.12567 1.00285
-  x cuts: 0 0.30983 0.449501 0.588031 1
-  y cuts: 0 1
-  z cuts: 0 1
-run             250
-Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675 
-     800   0.55061744   -6.2725556            0   -5.4468359   -2.0100922 
-     850   0.55371614   -6.2763992            0   -5.4460326   -2.0065329 
-     900   0.54756622   -6.2668303            0   -5.4456863   -1.9796122 
-     950   0.54791593   -6.2673161            0   -5.4456477   -1.9598278 
-    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466 
-Loop time of 1.13265 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 95351.673 tau/day, 220.721 timesteps/s
-97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.64092    | 0.67347    | 0.70289    |   3.5 | 59.46
-Neigh   | 0.11654    | 0.22172    | 0.35287    |  22.2 | 19.58
-Comm    | 0.068215   | 0.22827    | 0.36221    |  28.0 | 20.15
-Output  | 0.00016975 | 0.00031555 | 0.00065875 |   0.0 |  0.03
-Modify  | 0.00214    | 0.004007   | 0.0062947  |   3.0 |  0.35
-Other   |            | 0.004862   |            |       |  0.43
-
-Nlocal:    1000 ave 1651 max 529 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost:    8692.5 ave 9709 max 8037 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs:    150170 ave 154877 max 145634 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-
-Total # of neighbors = 600681
-Ave neighs/atom = 150.17
-Neighbor list builds = 25
-Dangerous builds = 0
-balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
-  rebalancing time: 0.000319719 seconds
-  iteration count = 10
-  neigh weight factor: 0.8
-  time weight factor: 0.6
-  initial/final max load/proc = 102.192 99.2749
-  initial/final imbalance factor = 1.03206 1.0026
-  x cuts: 0 0.312695 0.449907 0.587625 1
-  y cuts: 0 1
-  z cuts: 0 1
-run             250
-Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.019 | 4.209 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466 
-    1050   0.54629742   -6.2657526            0   -5.4465113    -1.945821 
-    1100   0.55427881   -6.2781733            0    -5.446963   -2.0021027 
-    1150   0.54730654    -6.267257            0   -5.4465025   -1.9420678 
-    1200    0.5388281   -6.2547963            0   -5.4467562    -1.890178 
-    1250   0.54848768   -6.2694237            0   -5.4468979   -1.9636797 
-Loop time of 1.16447 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 92745.661 tau/day, 214.689 timesteps/s
-97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.61612    | 0.67903    | 0.73112    |   5.1 | 58.31
-Neigh   | 0.11722    | 0.22257    | 0.35236    |  22.3 | 19.11
-Comm    | 0.099441   | 0.25198    | 0.42338    |  28.4 | 21.64
-Output  | 0.00018501 | 0.0012686  | 0.0040495  |   4.5 |  0.11
-Modify  | 0.0020952  | 0.0044899  | 0.0086782  |   4.0 |  0.39
-Other   |            | 0.005134   |            |       |  0.44
-
-Nlocal:    1000 ave 1631 max 523 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost:    8693.75 ave 9752 max 8002 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs:    149995 ave 161500 max 141963 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 599979
-Ave neighs/atom = 149.995
-Neighbor list builds = 25
-Dangerous builds = 0
-
-Total wall time: 0:00:06

examples/balance/log.27Nov18.balance.var.dynamic.g++.2

@@ -1,257 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  2 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000491142 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-compute		p all property/atom d_WEIGHT
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-balance		1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  rebalancing time: 0.000805378 seconds
-  iteration count = 10
-  group weights: fast=0.8 slow=2.5
-  storing weight in atom property d_WEIGHT
-  initial/final max load/proc = 2960 3120
-  initial/final imbalance factor = 1.06093 1.11828
-  x cuts: 0 0.449707 1
-  y cuts: 0 1
-  z cuts: 0 1
-variable	lastweight atom c_p
-
-fix		0 all balance 50 1.0 shift x 10 1.0                 weight var lastweight weight time 0.5 weight store WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
-
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		500
-Per MPI rank memory allocation (min/avg/max) = 4.708 | 4.876 | 5.044 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039    4738.2137 
-     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885    4738.2137 
-     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162    4738.2137 
-     200     0.536665   -6.2530113            0    -5.448215    -1.933468    4738.2137 
-     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847    4738.2137 
-     300   0.55111476   -6.2727642            0   -5.4462987   -2.0384873    4738.2137 
-     350   0.55211503    -6.274054            0   -5.4460885   -2.0116976    4738.2137 
-     400   0.54638463   -6.2661715            0   -5.4467995    -1.992248    4738.2137 
-     450   0.55885307   -6.2852263            0   -5.4471563   -2.0669747    4738.2137 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
-Loop time of 5.01752 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 43049.176 tau/day, 99.651 timesteps/s
-98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.4325     | 2.6317     | 3.8309     |  73.9 | 52.45
-Neigh   | 0.72307    | 0.89995    | 1.0768     |  18.6 | 17.94
-Comm    | 0.08143    | 1.4587     | 2.836      | 114.0 | 29.07
-Output  | 0.00034356 | 0.00034773 | 0.00035191 |   0.0 |  0.01
-Modify  | 0.015713   | 0.017661   | 0.01961    |   1.5 |  0.35
-Other   |            | 0.009141   |            |       |  0.18
-
-Nlocal:    2000 ave 2500 max 1500 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10457 ave 11055 max 9859 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    298070 ave 483758 max 112381 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 596139
-Ave neighs/atom = 149.035
-Neighbor list builds = 51
-Dangerous builds = 0
-run		500
-Per MPI rank memory allocation (min/avg/max) = 5.092 | 5.269 | 5.445 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
-     550   0.54137926   -6.2592773            0   -5.4474115   -1.9770236    4738.2137 
-     600   0.54022886   -6.2573307            0     -5.44719   -1.9619637    4738.2137 
-     650   0.54709009   -6.2678862            0   -5.4474562   -1.9958342    4738.2137 
-     700   0.54590044   -6.2656903            0   -5.4470444   -1.9957108    4738.2137 
-     750   0.55098488   -6.2724831            0   -5.4462124   -2.0287523    4738.2137 
-     800    0.5520987   -6.2739184            0   -5.4459774   -2.0084991    4738.2137 
-     850   0.54963958   -6.2702473            0    -5.445994   -1.9740031    4738.2137 
-     900   0.54390586   -6.2615476            0   -5.4458927   -1.9400871    4738.2137 
-     950   0.54741732   -6.2665755            0   -5.4456548   -1.9466417    4738.2137 
-    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624    4738.2137 
-Loop time of 5.38962 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 40077.052 tau/day, 92.771 timesteps/s
-98.0% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.93627    | 2.5477     | 4.1591     | 101.0 | 47.27
-Neigh   | 0.61458    | 0.87078    | 1.127      |  27.5 | 16.16
-Comm    | 0.072418   | 1.9424     | 3.8124     | 134.2 | 36.04
-Output  | 0.00034833 | 0.00035048 | 0.00035262 |   0.0 |  0.01
-Modify  | 0.014652   | 0.018169   | 0.021687   |   2.6 |  0.34
-Other   |            | 0.01024    |            |       |  0.19
-
-Nlocal:    2000 ave 2561 max 1439 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10257 ave 11109 max 9405 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    300836 ave 498670 max 103001 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 601671
-Ave neighs/atom = 150.418
-Neighbor list builds = 51
-Dangerous builds = 0
-
-balance		1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
-  rebalancing time: 0.000744104 seconds
-  iteration count = 10
-  group weights: fast=0.8 slow=2.5
-  storing weight in atom property d_WEIGHT
-  initial/final max load/proc = 4428.8 2798.1
-  initial/final imbalance factor = 1.58738 1.0029
-  x cuts: 0 0.45485 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-fix		0 all balance 50 1.0 shift x 5 1.0                 weight var lastweight weight neigh 0.5 weight store WEIGHT
-
-run             500
-Per MPI rank memory allocation (min/avg/max) = 5.098 | 5.464 | 5.83 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624    4738.2137 
-    1050   0.54633412   -6.2656384            0   -5.4463421   -1.9012895    4738.2137 
-    1100   0.54325667   -6.2612166            0   -5.4465353   -1.8870463    4738.2137 
-    1150   0.55057583   -6.2719187            0   -5.4462614   -1.9575881    4738.2137 
-    1200   0.53728175    -6.251744            0   -5.4460228   -1.8124097    4738.2137 
-    1250   0.54077561   -6.2567544            0   -5.4457938   -1.8418134    4738.2137 
-    1300   0.54430333    -6.260995            0   -5.4447442    -1.856351    4738.2137 
-    1350   0.55097839   -6.2715909            0   -5.4453299   -1.9014337    4738.2137 
-    1400   0.53858139   -6.2526781            0    -5.445008   -1.7965773    4738.2137 
-    1450   0.54218439   -6.2574683            0    -5.444395   -1.7901189    4738.2137 
-    1500   0.54200616   -6.2571433            0   -5.4443373   -1.8000345    4738.2137 
-Loop time of 5.50675 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 39224.584 tau/day, 90.798 timesteps/s
-98.0% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.1091     | 2.6165     | 4.124      |  93.2 | 47.51
-Neigh   | 0.49666    | 0.88338    | 1.2701     |  41.1 | 16.04
-Comm    | 0.079062   | 1.9768     | 3.8745     | 135.0 | 35.90
-Output  | 0.00032926 | 0.00041151 | 0.00049376 |   0.0 |  0.01
-Modify  | 0.012776   | 0.018102   | 0.023428   |   4.0 |  0.33
-Other   |            | 0.01156    |            |       |  0.21
-
-Nlocal:    2000 ave 3010 max 990 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10343 ave 12129 max 8557 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    302958 ave 519016 max 86901 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 605917
-Ave neighs/atom = 151.479
-Neighbor list builds = 51
-Dangerous builds = 0
-run             500
-Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.872 | 5.897 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1500   0.54200616   -6.2571433            0   -5.4443373   -1.8000345    4738.2137 
-    1550    0.5371361    -6.250403            0   -5.4449003   -1.7647032    4738.2137 
-    1600   0.54679571   -6.2646443            0   -5.4446558   -1.8115722    4738.2137 
-    1650   0.53806587   -6.2519009            0   -5.4450039   -1.7409152    4738.2137 
-    1700   0.53479436   -6.2469032            0   -5.4449122   -1.7162441    4738.2137 
-    1750   0.53714071   -6.2506513            0   -5.4451416   -1.7340205    4738.2137 
-    1800   0.52750533   -6.2358819            0   -5.4448217    -1.687537    4738.2137 
-    1850   0.54585346    -6.262937            0   -5.4443615   -1.7758597    4738.2137 
-    1900   0.53011247   -6.2387653            0   -5.4437954   -1.6382086    4738.2137 
-    1950   0.54287683   -6.2583097            0   -5.4441981   -1.7367469    4738.2137 
-    2000   0.52771288   -6.2349676            0   -5.4435962   -1.5593804    4738.2137 
-Loop time of 5.80884 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 37184.695 tau/day, 86.076 timesteps/s
-97.7% CPU use with 2 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.71314    | 2.5435     | 4.3738     | 114.8 | 43.79
-Neigh   | 0.39935    | 0.85806    | 1.3168     |  49.5 | 14.77
-Comm    | 0.082629   | 2.3761     | 4.6695     | 148.8 | 40.90
-Output  | 0.00034571 | 0.00044024 | 0.00053477 |   0.0 |  0.01
-Modify  | 0.011643   | 0.018227   | 0.024811   |   4.9 |  0.31
-Other   |            | 0.01257    |            |       |  0.22
-
-Nlocal:    2000 ave 3032 max 968 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    10266 ave 12245 max 8287 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    303998 ave 525128 max 82868 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-
-Total # of neighbors = 607996
-Ave neighs/atom = 151.999
-Neighbor list builds = 51
-Dangerous builds = 0
-Total wall time: 0:00:21

examples/balance/log.27Nov18.balance.var.dynamic.g++.4

@@ -1,257 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-processors      * 1 1
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	3 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  4 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.000424862 secs
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-  1400 settings made for type
-
-velocity	all create 1.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_coeff      * 2 1.0 1.0 5.0
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-fix		p all property/atom d_WEIGHT
-compute		p all property/atom d_WEIGHT
-
-group		fast type 1
-2600 atoms in group fast
-group		slow type 2
-1400 atoms in group slow
-balance		1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
-Neighbor list info ...
-  update every 2 steps, delay 4 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.3
-  ghost atom cutoff = 5.3
-  binsize = 2.65, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-  rebalancing time: 0.00115108 seconds
-  iteration count = 10
-  group weights: fast=0.8 slow=2.5
-  storing weight in atom property d_WEIGHT
-  initial/final max load/proc = 2160 1620
-  initial/final imbalance factor = 1.54839 1.16129
-  x cuts: 0 0.300049 0.449951 0.599854 1
-  y cuts: 0 1
-  z cuts: 0 1
-variable	lastweight atom c_p
-
-fix		0 all balance 50 1.0 shift x 10 1.0                 weight var lastweight weight time 0.5 weight store WEIGHT
-variable	maximb equal f_0[1]
-variable	iter   equal f_0[2]
-variable 	prev   equal f_0[3]
-variable	final  equal f_0
-
-#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-#dump		id all custom 50 dump.lammpstrj id type x y z c_p
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		500
-Per MPI rank memory allocation (min/avg/max) = 4.132 | 4.192 | 4.274 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
-      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778    4738.2137 
-     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606    4738.2137 
-     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568    4738.2137 
-     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104    4738.2137 
-     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995    4738.2137 
-     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842    4738.2137 
-     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056    4738.2137 
-     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594    4738.2137 
-     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161    4738.2137 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
-Loop time of 2.66424 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 81073.650 tau/day, 187.670 timesteps/s
-97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.1083     | 1.3909     | 1.7318     |  24.2 | 52.21
-Neigh   | 0.19732    | 0.45425    | 0.7722     |  38.2 | 17.05
-Comm    | 0.24921    | 0.79627    | 1.3351     |  60.3 | 29.89
-Output  | 0.00041294 | 0.00065368 | 0.0011899  |   0.0 |  0.02
-Modify  | 0.0071657  | 0.010935   | 0.015748   |   3.6 |  0.41
-Other   |            | 0.01124    |            |       |  0.42
-
-Nlocal:    1000 ave 1870 max 299 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost:    8679.25 ave 10190 max 7374 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-Neighs:    149308 ave 215125 max 81132 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 597231
-Ave neighs/atom = 149.308
-Neighbor list builds = 50
-Dangerous builds = 0
-run		500
-Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.387 | 4.664 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
-     550   0.53879347   -6.2554274            0   -5.4474393   -1.9756834    4738.2137 
-     600   0.54275982   -6.2616799            0   -5.4477437   -1.9939993    4738.2137 
-     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672    4738.2137 
-     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967    4738.2137 
-     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675    4738.2137 
-     800   0.55061744   -6.2725556            0   -5.4468359   -2.0100922    4738.2137 
-     850   0.55371614   -6.2763992            0   -5.4460326   -2.0065329    4738.2137 
-     900   0.54756622   -6.2668303            0   -5.4456863   -1.9796122    4738.2137 
-     950   0.54791593   -6.2673161            0   -5.4456477   -1.9598278    4738.2137 
-    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
-Loop time of 3.02509 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 71402.836 tau/day, 165.284 timesteps/s
-96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.6808     | 1.3385     | 1.959      |  52.5 | 44.25
-Neigh   | 0.13127    | 0.4678     | 0.86924    |  48.5 | 15.46
-Comm    | 0.19735    | 1.1921     | 2.1903     |  85.9 | 39.41
-Output  | 0.00045371 | 0.00090569 | 0.0013952  |   0.0 |  0.03
-Modify  | 0.0062041  | 0.011167   | 0.01691    |   4.5 |  0.37
-Other   |            | 0.01462    |            |       |  0.48
-
-Nlocal:    1000 ave 1935 max 262 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost:    8739.75 ave 10498 max 7333 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Neighs:    150170 ave 231608 max 72161 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 600678
-Ave neighs/atom = 150.169
-Neighbor list builds = 53
-Dangerous builds = 0
-
-balance		1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
-  rebalancing time: 0.000575304 seconds
-  iteration count = 10
-  group weights: fast=0.8 slow=2.5
-  storing weight in atom property d_WEIGHT
-  initial/final max load/proc = 2318.1 1408.1
-  initial/final imbalance factor = 1.66172 1.00939
-  x cuts: 0 0.337054 0.454419 0.59556 1
-  y cuts: 0 1
-  z cuts: 0 1
-
-fix		0 all balance 50 1.0 shift x 5 1.0                 weight var lastweight weight neigh 0.5 weight store WEIGHT
-
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
-    1050   0.54629742   -6.2657526            0   -5.4465113    -1.945821    4738.2137 
-    1100   0.55427881   -6.2781733            0    -5.446963   -2.0021027    4738.2137 
-    1150   0.54730654    -6.267257            0   -5.4465025   -1.9420678    4738.2137 
-    1200    0.5388281   -6.2547963            0   -5.4467562    -1.890178    4738.2137 
-    1250   0.54848768   -6.2694237            0   -5.4468979   -1.9636797    4738.2137 
-    1300   0.54134321   -6.2590728            0    -5.447261    -1.917027    4738.2137 
-    1350   0.53564389   -6.2501521            0   -5.4468871   -1.8642306    4738.2137 
-    1400   0.53726925   -6.2518379            0   -5.4461355   -1.8544028    4738.2137 
-    1450   0.54525929   -6.2632653            0   -5.4455808   -1.9072158    4738.2137 
-    1500   0.54223341   -6.2591056            0   -5.4459588   -1.8866983    4738.2137 
-Loop time of 3.07108 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 70333.514 tau/day, 162.809 timesteps/s
-96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.77463    | 1.3897     | 2.1328     |  51.3 | 45.25
-Neigh   | 0.13416    | 0.45546    | 0.80534    |  46.9 | 14.83
-Comm    | 0.17763    | 1.2036     | 2.1448     |  83.6 | 39.19
-Output  | 0.00039482 | 0.00067067 | 0.0013118  |   0.0 |  0.02
-Modify  | 0.0058403  | 0.010695   | 0.015841   |   4.5 |  0.35
-Other   |            | 0.01099    |            |       |  0.36
-
-Nlocal:    1000 ave 1955 max 199 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost:    8729 ave 10472 max 7399 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Neighs:    150494 ave 251670 max 54664 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 601974
-Ave neighs/atom = 150.494
-Neighbor list builds = 51
-Dangerous builds = 0
-run             500
-Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume 
-    1500   0.54223341   -6.2591056            0   -5.4459588   -1.8866983    4738.2137 
-    1550   0.55327047   -6.2750129            0   -5.4453147   -1.9506601    4738.2137 
-    1600   0.54419056   -6.2612631            0   -5.4451813   -1.8559469    4738.2137 
-    1650   0.54710007   -6.2661977            0   -5.4457528   -1.8882828    4738.2137 
-    1700   0.53665429    -6.250492            0   -5.4457118   -1.8067907    4738.2137 
-    1750   0.54864943   -6.2681198            0   -5.4453514   -1.8662924    4738.2137 
-    1800   0.54477002   -6.2615118            0   -5.4445611    -1.835304    4738.2137 
-    1850   0.54143129   -6.2555621            0   -5.4436182   -1.8005839    4738.2137 
-    1900   0.53994573    -6.254175            0   -5.4444588   -1.7770422    4738.2137 
-    1950   0.54665379   -6.2640981            0   -5.4443224   -1.7946205    4738.2137 
-    2000   0.54548501   -6.2623919            0   -5.4443689   -1.8063177    4738.2137 
-Loop time of 3.48709 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 61942.848 tau/day, 143.386 timesteps/s
-96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.42099    | 1.3571     | 2.3564     |  80.4 | 38.92
-Neigh   | 0.083965   | 0.4942     | 0.96204    |  58.6 | 14.17
-Comm    | 0.25895    | 1.6131     | 2.9631     | 106.2 | 46.26
-Output  | 0.00042915 | 0.00068706 | 0.0012567  |   0.0 |  0.02
-Modify  | 0.0051193  | 0.010964   | 0.017898   |   5.5 |  0.31
-Other   |            | 0.01109    |            |       |  0.32
-
-Nlocal:    1000 ave 2036 max 127 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost:    8722.75 ave 10448 max 7456 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Neighs:    151642 ave 269558 max 35372 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 606566
-Ave neighs/atom = 151.642
-Neighbor list builds = 56
-Dangerous builds = 0
-Total wall time: 0:00:12

examples/balance/log.3Nov23.balance.bond.fast.g++.2

@@ -0,0 +1,255 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable        x index 50
+variable        y index 20
+variable        d index 20
+variable        v index 5
+variable        w index 2
+
+units           lj
+dimension       2
+atom_style      bond
+boundary        f f p
+
+lattice         hex 0.85
+Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
+region          box block 0 $x 0 $y -0.5 0.5
+region          box block 0 50 0 $y -0.5 0.5
+region          box block 0 50 0 20 -0.5 0.5
+create_box      1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  2 by 1 by 1 MPI processor grid
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms    1 region circle
+Created 361 atoms
+  using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  create_atoms CPU = 0.001 seconds
+mass            1 1.0
+
+velocity        all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 5 $w 0 sum yes
+velocity        all set 5 2 0 sum yes
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
+
+special_bonds   lj/coul 0 1 1
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        1        1       
+  special bond factors coul:  0        1        1       
+     0 = max # of 1-2 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+create_bonds    many all all 1 1.0 1.5
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command create_bonds, occasional
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/2d
+      bin: standard
+Added 1014 bonds, new total = 1014
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        1        1       
+  special bond factors coul:  0        1        1       
+     6 = max # of 1-2 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+
+fix             1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+comm_modify     cutoff 10.0   # because bonds stretch a long ways
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 50 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+timestep        0.001
+
+run             10000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 10
+  binsize = 1.4, bins = 42 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.157 | 5.167 | 5.178 Mbytes
+   Step          Temp          E_pair         Press         f_10[3]          f_10     
+         0   25.701528     -2.2032569      3.1039469      2              1.0193906    
+       100   25.57187      -2.2902218      2.9990153      1.0193906      1.0027701    
+       200   25.532511     -2.5273097      2.8286231      1.0304709      1.0027701    
+       300   25.860246     -3.0674998      2.6725358      1.0138504      1.0027701    
+       400   26.628011     -4.394738       2.6618897      1.0138504      1.0083102    
+       500   27.627309     -6.2305012      2.6564278      1.0138504      1.0027701    
+       600   28.881803     -8.2757766      2.8249236      1.0138504      1.0027701    
+       700   29.941402     -9.9816088      2.9828232      1.0138504      1.0027701    
+       800   31.118457     -12.199787      3.2044549      1.0249307      1.0083102    
+       900   32.393498     -14.204491      2.9496587      1.0304709      1.0027701    
+      1000   33.392657     -15.747519      3.1613807      1.0249307      1.0027701    
+      1100   34.671769     -17.728904      3.019138       1.0193906      1.0083102    
+      1200   35.632627     -19.846347      3.1061176      1.0193906      1.0083102    
+      1300   36.77272      -21.156179      3.2353009      1.0415512      1.0027701    
+      1400   38.241608     -22.744765      4.1163075      1.0193906      1.0027701    
+      1500   40.072478     -25.139827      5.3032535      1.0304709      1.0027701    
+      1600   40.665382     -25.901697      5.4330761      1.0304709      1.0027701    
+      1700   40.957034     -26.28667       7.1881521      1.0360111      1.0027701    
+      1800   41.536831     -27.393841      6.6814405      1.0470914      1.0027701    
+      1900   41.952676     -28.123051      7.4683871      1.0360111      1.0027701    
+      2000   42.201937     -28.685743      7.4624285      1.0304709      1.0027701    
+      2100   41.509082     -27.909225      6.8666951      1.0304709      1.0083102    
+      2200   40.794911     -27.085519      5.2599455      1.0415512      1.0027701    
+      2300   38.74971      -25.146012      4.2936194      1.0360111      1.0083102    
+      2400   38.418073     -24.593601      3.1418121      1.0470914      1.0027701    
+      2500   36.932581     -23.407617      1.9397617      1.0304709      1.0027701    
+      2600   35.979152     -23.066707      2.1676871      1.0415512      1.0027701    
+      2700   35.848339     -22.556586      2.079815       1.0526316      1.0027701    
+      2800   35.796197     -22.092919      2.6843042      1.0470914      1.0027701    
+      2900   35.752758     -21.6603        2.4924275      1.0360111      1.0083102    
+      3000   36.548479     -21.940002      2.8478206      1.0304709      1.0027701    
+      3100   36.74473      -22.072441      3.7028736      1.0193906      1.0027701    
+      3200   36.633543     -22.568923      3.7319143      1.0249307      1.0083102    
+      3300   37.175051     -23.069268      3.5045201      1.0193906      1.0027701    
+      3400   36.942892     -23.480254      3.1212991      1.0193906      1.0027701    
+      3500   37.813564     -24.659011      3.6045332      1.0138504      1.0027701    
+      3600   37.856787     -24.954353      4.3062815      1.0249307      1.0027701    
+      3700   38.543481     -25.054481      4.7177629      1.0304709      1.0027701    
+      3800   39.011196     -25.760455      4.9664492      1.0304709      1.0027701    
+      3900   38.784228     -25.618896      4.944851       1.0304709      1.0027701    
+      4000   39.348833     -26.615389      4.8191233      1.0304709      1.0027701    
+      4100   39.242191     -26.754066      4.7960336      1.0249307      1.0027701    
+      4200   38.989902     -26.741978      3.7980048      1.0415512      1.0027701    
+      4300   38.726515     -25.916493      3.7176038      1.0304709      1.0027701    
+      4400   38.720441     -25.549542      3.3956415      1.0470914      1.0027701    
+      4500   38.22257      -25.122141      4.5771547      1.0304709      1.0083102    
+      4600   38.217511     -25.390842      4.4896706      1.0360111      1.0027701    
+      4700   39.121636     -26.227786      4.9811267      1.0415512      1.0083102    
+      4800   39.306166     -26.700977      4.9963051      1.0249307      1.0027701    
+      4900   38.909059     -25.799524      6.1957543      1.0692521      1.0027701    
+      5000   38.778196     -26.491002      5.6393984      1.0526316      1.0027701    
+      5100   38.587868     -27.253335      5.5460314      1.0415512      1.0027701    
+      5200   38.686438     -27.40612       5.5186442      1.0249307      1.0027701    
+      5300   37.986414     -26.049806      5.3696903      1.0304709      1.0027701    
+      5400   37.111804     -26.019738      4.2114526      1.0415512      1.0083102    
+      5500   36.62295      -25.592884      5.1349         1.0415512      1.0027701    
+      5600   36.087987     -25.398454      4.4963434      1.0249307      1.0083102    
+      5700   34.435409     -24.548062      3.5310124      1.0249307      1.0027701    
+      5800   33.18681      -22.76355       3.2061242      1.0470914      1.0027701    
+      5900   32.57428      -21.832024      3.2865828      1.0193906      1.0027701    
+      6000   30.557555     -20.714816      4.2280358      1.0304709      1.0083102    
+      6100   31.893092     -21.235479      4.5931729      1.0304709      1.0027701    
+      6200   31.577761     -21.222778      4.1847871      1.0415512      1.0027701    
+      6300   32.003743     -20.825156      5.6968257      1.0526316      1.0027701    
+      6400   32.073012     -20.877815      7.3062956      1.0360111      1.0027701    
+      6500   31.588306     -21.556202      5.7846536      1.0138504      1.0027701    
+      6600   32.453985     -21.478064      4.8089249      1.0083102      1.0027701    
+      6700   31.269576     -21.24005       4.0540095      1.0193906      1.0027701    
+      6800   31.548438     -21.335039      3.767158       1.0138504      1.0027701    
+      6900   31.249216     -20.689547      4.5435057      1.0083102      1.0027701    
+      7000   31.72893      -20.373971      6.0204212      1.0249307      1.0027701    
+      7100   30.888569     -19.028984      5.2458824      1.0027701      1.0027701    
+      7200   30.747229     -19.579694      3.2582453      1.0138504      1.0083102    
+      7300   28.339584     -19.225504      3.1235472      1.0193906      1.0027701    
+      7400   26.754307     -18.557545      1.3860606      1.0193906      1.0083102    
+      7500   26.559389     -17.395026      1.7206081      1.0138504      1.0083102    
+      7600   26.227728     -16.755138      2.1148459      1.0193906      1.0027701    
+      7700   26.361463     -15.711397      2.5458994      1.0138504      1.0027701    
+      7800   26.081484     -16.032712      0.70050048     1.0138504      1.0027701    
+      7900   24.660082     -15.079215      1.1999533      1.0138504      1.0027701    
+      8000   24.448184     -14.668849      0.63886653     1.0138504      1.0083102    
+      8100   24.198589     -15.157555      0.12256041     1.0027701      1.0027701    
+      8200   24.764129     -14.876966      0.97060609     1.0249307      1.0083102    
+      8300   25.33268      -14.891698      1.6089548      1.0083102      1.0027701    
+      8400   24.992342     -14.652659      1.3317376      1.0138504      1.0027701    
+      8500   25.115045     -14.683247      0.98361969     1.0138504      1.0027701    
+      8600   24.954894     -14.451543      1.2228755      1.0083102      1.0027701    
+      8700   24.51303      -14.159235      0.75345783     1.0249307      1.0083102    
+      8800   22.697326     -13.254743      1.2913804      1.0138504      1.0027701    
+      8900   22.868775     -13.677092     -0.048154854    1.0083102      1.0027701    
+      9000   25.269332     -13.649225      1.0337367      1.0083102      1.0083102    
+      9100   24.184813     -12.826606      1.1160895      1.0360111      1.0027701    
+      9200   23.664589     -13.449013      0.031451624    1.0193906      1.0083102    
+      9300   23.944566     -13.401803      0.20095909     1.0193906      1.0027701    
+      9400   24.146696     -12.879011      0.89518549     1.0249307      1.0027701    
+      9500   25.383214     -13.411768      0.95798595     1.0304709      1.0027701    
+      9600   25.248933     -13.838658      0.45253554     1.0304709      1.0027701    
+      9700   24.38613      -13.123006      1.5446061      1.0138504      1.0027701    
+      9800   25.743921     -13.610838      1.2556191      1.0083102      1.0027701    
+      9900   26.468479     -13.72971       2.3998562      1.0249307      1.0027701    
+     10000   26.338099     -14.82183       1.5233934      1.0193906      1.0027701    
+Loop time of 0.372607 on 2 procs for 10000 steps with 361 atoms
+
+Performance: 2318795.909 tau/day, 26837.916 timesteps/s, 9.688 Matom-step/s
+96.0% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.13582    | 0.14029    | 0.14475    |   1.2 | 37.65
+Bond    | 0.035027   | 0.035038   | 0.035049   |   0.0 |  9.40
+Neigh   | 0.085828   | 0.08675    | 0.087673   |   0.3 | 23.28
+Comm    | 0.05562    | 0.05851    | 0.061399   |   1.2 | 15.70
+Output  | 0.0010102  | 0.0011746  | 0.0013391  |   0.5 |  0.32
+Modify  | 0.029008   | 0.02926    | 0.029512   |   0.1 |  7.85
+Other   |            | 0.02159    |            |       |  5.79
+
+Nlocal:          180.5 ave         181 max         180 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          166.5 ave         170 max         163 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         1628.5 ave        1652 max        1605 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 3257
+Ave neighs/atom = 9.0221607
+Ave special neighs/atom = 5.6177285
+Neighbor list builds = 1208
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.bond.fast.g++.4

@@ -0,0 +1,255 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable        x index 50
+variable        y index 20
+variable        d index 20
+variable        v index 5
+variable        w index 2
+
+units           lj
+dimension       2
+atom_style      bond
+boundary        f f p
+
+lattice         hex 0.85
+Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
+region          box block 0 $x 0 $y -0.5 0.5
+region          box block 0 50 0 $y -0.5 0.5
+region          box block 0 50 0 20 -0.5 0.5
+create_box      1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  2 by 2 by 1 MPI processor grid
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms    1 region circle
+Created 361 atoms
+  using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  create_atoms CPU = 0.001 seconds
+mass            1 1.0
+
+velocity        all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 5 $w 0 sum yes
+velocity        all set 5 2 0 sum yes
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
+
+special_bonds   lj/coul 0 1 1
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        1        1       
+  special bond factors coul:  0        1        1       
+     0 = max # of 1-2 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+create_bonds    many all all 1 1.0 1.5
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command create_bonds, occasional
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/2d
+      bin: standard
+Added 1014 bonds, new total = 1014
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        1        1       
+  special bond factors coul:  0        1        1       
+     6 = max # of 1-2 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+
+fix             1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+comm_modify     cutoff 10.0   # because bonds stretch a long ways
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 50 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+timestep        0.001
+
+run             10000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 10
+  binsize = 1.4, bins = 42 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.123 | 5.142 | 5.176 Mbytes
+   Step          Temp          E_pair         Press         f_10[3]          f_10     
+         0   25.701528     -2.2032569      3.1039469      3.2354571      1.0526316    
+       100   25.57187      -2.2902218      2.9990153      1.0526316      1.0193906    
+       200   25.532511     -2.5273097      2.8286231      1.0526316      1.0083102    
+       300   25.860246     -3.0674998      2.6725358      1.0415512      1.0083102    
+       400   26.628011     -4.394738       2.6618897      1.0526316      1.0083102    
+       500   27.627309     -6.2305012      2.6564278      1.0415512      1.0083102    
+       600   28.881803     -8.2757766      2.8249236      1.0526316      1.0083102    
+       700   29.941402     -9.9816088      2.9828232      1.0526316      1.0083102    
+       800   31.118457     -12.199787      3.2044549      1.0304709      1.0083102    
+       900   32.393498     -14.204491      2.9496587      1.0747922      1.0193906    
+      1000   33.392657     -15.747519      3.1613807      1.0637119      1.0193906    
+      1100   34.671769     -17.728904      3.019138       1.0526316      1.0193906    
+      1200   35.632627     -19.846347      3.1061176      1.0637119      1.0193906    
+      1300   36.77272      -21.156179      3.2353009      1.0415512      1.0193906    
+      1400   38.241608     -22.744765      4.1163075      1.0637119      1.0083102    
+      1500   40.072478     -25.139827      5.3032535      1.0415512      1.0193906    
+      1600   40.665382     -25.901697      5.4330761      1.0858726      1.0083102    
+      1700   40.957034     -26.28667       7.1881521      1.1080332      1.0083102    
+      1800   41.536831     -27.393841      6.6814405      1.0969529      1.0193906    
+      1900   41.952676     -28.123051      7.4683871      1.0858726      1.0193906    
+      2000   42.201937     -28.685743      7.4624284      1.0747922      1.0083102    
+      2100   41.509082     -27.909225      6.8666955      1.0969529      1.0083102    
+      2200   40.794912     -27.085519      5.259945       1.0415512      1.0083102    
+      2300   38.749709     -25.14601       4.2936222      1.0526316      1.0083102    
+      2400   38.418065     -24.593596      3.1418049      1.1191136      1.0083102    
+      2500   36.932588     -23.407613      1.9397982      1.0637119      1.0083102    
+      2600   35.979181     -23.066748      2.1678902      1.0637119      1.0193906    
+      2700   35.84858      -22.55645       2.0798013      1.0858726      1.0193906    
+      2800   35.795795     -22.092149      2.6849882      1.0637119      1.0193906    
+      2900   35.754958     -21.662138      2.4892921      1.0526316      1.0083102    
+      3000   36.548644     -21.943203      2.8497192      1.0747922      1.0083102    
+      3100   36.755531     -22.081384      3.6960187      1.0858726      1.0193906    
+      3200   36.606921     -22.538438      3.7047874      1.0415512      1.0193906    
+      3300   37.185396     -23.077004      3.4202006      1.0858726      1.0083102    
+      3400   37.136687     -23.617745      2.9763794      1.0858726      1.0083102    
+      3500   37.908279     -24.364631      3.5155218      1.0304709      1.0083102    
+      3600   38.459203     -25.01024       4.3313693      1.0747922      1.0083102    
+      3700   39.108683     -25.636756      4.4707992      1.0415512      1.0083102    
+      3800   38.67059      -25.126486      5.3753987      1.0747922      1.0083102    
+      3900   38.395639     -25.140269      5.1661495      1.0858726      1.0193906    
+      4000   38.552057     -24.871721      5.0206769      1.0747922      1.0083102    
+      4100   39.065683     -25.344035      4.4042913      1.0858726      1.0083102    
+      4200   37.714294     -24.728278      5.1978439      1.0304709      1.0083102    
+      4300   38.785555     -25.380643      3.7033369      1.0304709      1.0193906    
+      4400   38.341445     -25.13442       3.4298833      1.1191136      1.0193906    
+      4500   37.720522     -24.702087      3.4450752      1.0637119      1.0083102    
+      4600   37.509806     -24.477444      3.6155741      1.0858726      1.0083102    
+      4700   37.319957     -23.722654      4.7111338      1.0526316      1.0193906    
+      4800   38.233154     -24.653472      4.25263        1.0637119      1.0083102    
+      4900   37.309164     -24.21353       4.8513758      1.0637119      1.0193906    
+      5000   37.559292     -24.720651      5.409312       1.0415512      1.0193906    
+      5100   37.449783     -25.21538       6.0099692      1.0747922      1.0083102    
+      5200   38.187982     -25.16709       6.1425844      1.0415512      1.0083102    
+      5300   36.91668      -24.616017      4.7873357      1.0304709      1.0083102    
+      5400   35.103465     -23.85158       5.1950262      1.0304709      1.0193906    
+      5500   35.299351     -23.946174      4.8038223      1.0526316      1.0083102    
+      5600   35.713482     -24.962908      3.5111314      1.0193906      1.0193906    
+      5700   33.740794     -23.77699       4.5783011      1.0304709      1.0193906    
+      5800   33.791635     -23.536627      3.1317306      1.0415512      1.0193906    
+      5900   34.039769     -23.068008      4.0189755      1.0415512      1.0083102    
+      6000   32.809103     -22.085195      4.0827943      1.0637119      1.0193906    
+      6100   32.522642     -21.979287      4.1437901      1.0637119      1.0083102    
+      6200   32.347924     -21.661359      4.1436759      1.0526316      1.0193906    
+      6300   32.099974     -21.114688      5.5745084      1.0193906      1.0193906    
+      6400   33.767704     -23.489786      4.1038662      1.0526316      1.0193906    
+      6500   32.283906     -22.076822      7.2664805      1.0526316      1.0083102    
+      6600   33.25146      -23.191973      6.01093        1.0526316      1.0083102    
+      6700   31.7665       -22.1476        6.4256074      1.0747922      1.0193906    
+      6800   30.775727     -21.513059      5.1709188      1.0304709      1.0083102    
+      6900   30.964501     -21.153634      5.1077701      1.0193906      1.0193906    
+      7000   31.292268     -20.800916      3.6047789      1.0193906      1.0193906    
+      7100   31.460811     -20.280043      3.2369395      1.0193906      1.0083102    
+      7200   30.871387     -19.340893      2.9615798      1.0193906      1.0083102    
+      7300   28.983475     -18.709174      3.1686601      1.0304709      1.0083102    
+      7400   28.032829     -18.200801      1.8738157      1.0304709      1.0193906    
+      7500   28.088176     -17.117863      3.5604961      1.0304709      1.0083102    
+      7600   27.456327     -17.011025      1.7822114      1.0526316      1.0304709    
+      7700   26.483887     -16.024179      1.258431       1.0415512      1.0193906    
+      7800   26.023393     -15.532176      1.3663841      1.0304709      1.0083102    
+      7900   26.154386     -14.738286      1.5214339      1.0415512      1.0193906    
+      8000   25.755121     -14.487715      1.0185064      1.0415512      1.0304709    
+      8100   25.468927     -14.273205      1.3553057      1.0526316      1.0304709    
+      8200   25.74216      -14.606852      0.13693979     1.0193906      1.0083102    
+      8300   24.457219     -14.529941     -0.0032579349   1.0304709      1.0193906    
+      8400   24.054076     -13.704387      0.80714443     1.0193906      1.0193906    
+      8500   23.742098     -13.699968      0.41096573     1.0304709      1.0193906    
+      8600   24.060806     -13.289555      0.22489663     1.0193906      1.0083102    
+      8700   23.831533     -13.025052     -0.090244538    1.0304709      1.0193906    
+      8800   23.823082     -13.407662     -0.28029605     1.0304709      1.0083102    
+      8900   23.982182     -12.862338      0.50556065     1.0193906      1.0193906    
+      9000   24.876045     -13.400416      1.1475671      1.0415512      1.0193906    
+      9100   25.018155     -13.625286      0.74749825     1.0304709      1.0083102    
+      9200   25.671195     -13.850993      0.88340554     1.0526316      1.0083102    
+      9300   26.076502     -13.935292      1.2705214      1.0526316      1.0083102    
+      9400   25.847786     -13.626034      1.5676611      1.0415512      1.0193906    
+      9500   25.963986     -14.23672       1.4791684      1.0304709      1.0083102    
+      9600   26.58066      -14.74703       1.3431841      1.0526316      1.0083102    
+      9700   27.401448     -14.568412      2.4488742      1.0747922      1.0083102    
+      9800   27.927894     -15.254362      2.8516414      1.0415512      1.0083102    
+      9900   28.204891     -15.219892      3.0631109      1.0415512      1.0083102    
+     10000   27.30902      -14.939134      2.8235246      1.0304709      1.0083102    
+Loop time of 0.317224 on 4 procs for 10000 steps with 361 atoms
+
+Performance: 2723630.892 tau/day, 31523.506 timesteps/s, 11.380 Matom-step/s
+89.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.066318   | 0.073612   | 0.081352   |   2.6 | 23.21
+Bond    | 0.01886    | 0.020483   | 0.022893   |   1.1 |  6.46
+Neigh   | 0.051128   | 0.052747   | 0.054345   |   0.5 | 16.63
+Comm    | 0.093881   | 0.11329    | 0.13156    |   4.2 | 35.71
+Output  | 0.0011573  | 0.0013205  | 0.0016444  |   0.5 |  0.42
+Modify  | 0.025957   | 0.026647   | 0.027249   |   0.3 |  8.40
+Other   |            | 0.02913    |            |       |  9.18
+
+Nlocal:          90.25 ave          91 max          89 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:         260.75 ave         265 max         256 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs:          889.5 ave        1035 max         794 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 3558
+Ave neighs/atom = 9.8559557
+Ave special neighs/atom = 5.6177285
+Neighbor list builds = 1192
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.bond.slow.g++.2

@@ -0,0 +1,550 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable        x index 50
+variable        y index 20
+variable        d index 20
+
+# careful not to slam into wall too hard
+
+variable        v index 0.3
+variable        w index 0.08
+
+units           lj
+dimension       2
+atom_style      bond
+boundary        f f p
+
+lattice         hex 0.85
+Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
+region          box block 0 $x 0 $y -0.5 0.5
+region          box block 0 50 0 $y -0.5 0.5
+region          box block 0 50 0 20 -0.5 0.5
+create_box      1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  2 by 1 by 1 MPI processor grid
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms    1 region circle
+Created 361 atoms
+  using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  create_atoms CPU = 0.001 seconds
+mass            1 1.0
+
+velocity        all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 0.3 $w 0 sum yes
+velocity        all set 0.3 0.08 0 sum yes
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+create_bonds    many all all 1 1.0 1.5
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command create_bonds, occasional
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/2d
+      bin: standard
+Added 1014 bonds, new total = 1014
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     6 = max # of 1-2 neighbors
+    30 = max # of 1-3 neighbors
+   180 = max # of 1-4 neighbors
+    36 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+
+fix             1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+timestep        0.001
+
+run             40000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.08 | 7.108 | 7.137 Mbytes
+   Step          Temp          E_pair         Press         f_10[3]          f_10     
+         0   0.57437856     0              0.26099453     2              1.0193906    
+       100   0.36302846     0              0.17339851     1.0027701      1.0027701    
+       200   0.19645077     0              0.087800915    1.0027701      1.0027701    
+       300   0.32061117     0              0.11295723     1.0027701      1.0027701    
+       400   0.32854136     0              0.11325585     1.0027701      1.0027701    
+       500   0.29754179     0              0.10150632     1.0083102      1.0027701    
+       600   0.37384867     0              0.11949784     1.0027701      1.0027701    
+       700   0.33202319     0              0.092871339    1.0027701      1.0083102    
+       800   0.28340637     0              0.065861565    1.0027701      1.0027701    
+       900   0.36250157     0              0.085896287    1.0083102      1.0027701    
+      1000   0.35402718     0              0.07519914     1.0027701      1.0083102    
+      1100   0.31576357     0              0.050253636    1.0083102      1.0027701    
+      1200   0.35727572     0              0.05153538     1.0027701      1.0027701    
+      1300   0.34322607     0              0.036115722    1.0027701      1.0027701    
+      1400   0.34007557     0              0.025378602    1.0027701      1.0083102    
+      1500   0.39242551     0              0.033002212    1.0027701      1.0027701    
+      1600   0.35679049     0              0.010101576    1.0027701      1.0027701    
+      1700   0.31293001     0             -0.013791036    1.0027701      1.0027701    
+      1800   0.34767962     0             -0.0065490806   1.0027701      1.0027701    
+      1900   0.34721592     0             -0.010055082    1.0027701      1.0083102    
+      2000   0.34074949     0             -0.020822697    1.0027701      1.0027701    
+      2100   0.37195615     0             -0.024943134    1.0027701      1.0027701    
+      2200   0.35367164     0             -0.047369336    1.0027701      1.0027701    
+      2300   0.32088735     0             -0.069724381    1.0027701      1.0027701    
+      2400   0.34291945     0             -0.065470223    1.0027701      1.0027701    
+      2500   0.35204641     0             -0.062631879    1.0027701      1.0027701    
+      2600   0.32762755     0             -0.075128824    1.0027701      1.0083102    
+      2700   0.32042617     0             -0.086259498    1.0083102      1.0027701    
+      2800   0.32747171     0             -0.094775765    1.0027701      1.0027701    
+      2900   0.33544664     0             -0.10376048     1.0027701      1.0027701    
+      3000   0.34015845     0             -0.1112134      1.0083102      1.0027701    
+      3100   0.34425802     0             -0.11413914     1.0027701      1.0083102    
+      3200   0.34158654     0             -0.1164643      1.0027701      1.0027701    
+      3300   0.32525955     0             -0.12206636     1.0027701      1.0083102    
+      3400   0.32183965     0             -0.12186353     1.0083102      1.0027701    
+      3500   0.3323435      0             -0.11597815     1.0027701      1.0027701    
+      3600   0.34124638     0             -0.11177335     1.0083102      1.0083102    
+      3700   0.3404339      0             -0.11235575     1.0027701      1.0027701    
+      3800   0.32736123     0             -0.11610108     1.0027701      1.0027701    
+      3900   0.32897993     0             -0.11138151     1.0027701      1.0027701    
+      4000   0.35111095     0             -0.096171644    1.0083102      1.0027701    
+      4100   0.34682622     0             -0.087507472    1.0027701      1.0027701    
+      4200   0.3307829      0             -0.079759555    1.0027701      1.0027701    
+      4300   0.35057085     0             -0.055194355    1.0027701      1.0027701    
+      4400   0.36389071     0             -0.02963313     1.0027701      1.0083102    
+      4500   0.35694456     0             -0.013842583    1.0027701      1.0027701    
+      4600   0.3472078      0             -0.0048118723   1.0083102      1.0027701    
+      4700   0.31734514     0             -0.0032417081   1.0027701      1.0027701    
+      4800   0.32419237     0              0.01409306     1.0027701      1.0027701    
+      4900   0.36939799     0              0.045351789    1.0027701      1.0083102    
+      5000   0.36998276     0              0.056830437    1.0027701      1.0027701    
+      5100   0.33969031     0              0.051833536    1.0027701      1.0027701    
+      5200   0.33910288     0              0.055544085    1.0027701      1.0027701    
+      5300   0.34641009     0              0.0651487      1.0027701      1.0027701    
+      5400   0.34469325     0              0.074538093    1.0027701      1.0027701    
+      5500   0.34582041     0              0.084940845    1.0027701      1.0027701    
+      5600   0.33471774     0              0.090102411    1.0027701      1.0083102    
+      5700   0.32667873     0              0.09528948     1.0083102      1.0027701    
+      5800   0.33762496     0              0.10545364     1.0027701      1.0027701    
+      5900   0.33285742     0              0.10816506     1.0027701      1.0027701    
+      6000   0.31920877     0              0.10547467     1.0027701      1.0027701    
+      6100   0.31933081     0              0.10610684     1.0027701      1.0027701    
+      6200   0.3152523      0              0.10651599     1.0083102      1.0083102    
+      6300   0.32548074     0              0.11405234     1.0027701      1.0027701    
+      6400   0.33851595     0              0.12389967     1.0027701      1.0027701    
+      6500   0.32957825     0              0.12493331     1.0027701      1.0027701    
+      6600   0.32319786     0              0.12404318     1.0027701      1.0027701    
+      6700   0.3223738      0              0.12418108     1.0083102      1.0027701    
+      6800   0.32390959     0              0.12576314     1.0027701      1.0027701    
+      6900   0.34414413     0              0.1318456      1.0027701      1.0027701    
+      7000   0.34508922     0              0.12669741     1.0027701      1.0083102    
+      7100   0.31655025     0              0.10869109     1.0027701      1.0027701    
+      7200   0.31997193     0              0.10305508     1.0027701      1.0027701    
+      7300   0.33199085     0              0.10377052     1.0027701      1.0027701    
+      7400   0.32146221     0              0.097589803    1.0027701      1.0027701    
+      7500   0.33416843     0              0.096202638    1.0027701      1.0027701    
+      7600   0.35297124     0              0.092441999    1.0027701      1.0027701    
+      7700   0.34494663     0              0.075206332    1.0027701      1.0027701    
+      7800   0.34010702     0              0.056336074    1.0083102      1.0027701    
+      7900   0.343424       0              0.040946914    1.0027701      1.0027701    
+      8000   0.33772245     0              0.025817271    1.0027701      1.0027701    
+      8100   0.34463909     0              0.017237548    1.0083102      1.0083102    
+      8200   0.36052034     0              0.010393623    1.0027701      1.0027701    
+      8300   0.36083091     0             -0.0053933186   1.0027701      1.0027701    
+      8400   0.35378067     0             -0.02600248     1.0027701      1.0027701    
+      8500   0.35133887     0             -0.044211483    1.0027701      1.0027701    
+      8600   0.34559937     0             -0.060861345    1.0027701      1.0027701    
+      8700   0.33724119     0             -0.075776058    1.0027701      1.0027701    
+      8800   0.33337192     0             -0.087098937    1.0027701      1.0027701    
+      8900   0.33533081     0             -0.094631485    1.0027701      1.0083102    
+      9000   0.34994303     0             -0.096758052    1.0083102      1.0083102    
+      9100   0.34448227     0             -0.10330192     1.0083102      1.0083102    
+      9200   0.32675792     0             -0.11000278     1.0083102      1.0083102    
+      9300   0.33814013     0             -0.10358181     1.0027701      1.0027701    
+      9400   0.34457419     0             -0.096896951    1.0027701      1.0027701    
+      9500   0.33834959     0             -0.09547729     1.0027701      1.0027701    
+      9600   0.33204582     0             -0.097694622    1.0027701      1.0027701    
+      9700   0.31152805     0             -0.10637377     1.0083102      1.0027701    
+      9800   0.31637311     0             -0.1053323      1.0027701      1.0027701    
+      9900   0.33416162     0             -0.097857158    1.0027701      1.0083102    
+     10000   0.33731767     0             -0.094656227    1.0027701      1.0027701    
+     10100   0.34565093     0             -0.090199556    1.0083102      1.0083102    
+     10200   0.34549074     0             -0.088914471    1.0083102      1.0027701    
+     10300   0.33545625     0             -0.09066219     1.0027701      1.0083102    
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+     34100   0.33934235     0             -0.002581075    1.0027701      1.0083102    
+     34200   0.34579204     0             -0.011373729    1.0027701      1.0027701    
+     34300   0.35778336     0             -0.018118327    1.0083102      1.0083102    
+     34400   0.35522938     0             -0.030427967    1.0027701      1.0027701    
+     34500   0.34820709     0             -0.042562699    1.0027701      1.0027701    
+     34600   0.35026547     0             -0.047488326    1.0027701      1.0027701    
+     34700   0.35221351     0             -0.050832178    1.0027701      1.0027701    
+     34800   0.33043515     0             -0.062718859    1.0027701      1.0027701    
+     34900   0.32750488     0             -0.068765033    1.0027701      1.0027701    
+     35000   0.35323787     0             -0.067326627    1.0027701      1.0027701    
+     35100   0.34732304     0             -0.080326407    1.0083102      1.0027701    
+     35200   0.3248439      0             -0.099312427    1.0027701      1.0027701    
+     35300   0.32854244     0             -0.10509437     1.0027701      1.0027701    
+     35400   0.33511384     0             -0.10605662     1.0027701      1.0027701    
+     35500   0.33532722     0             -0.10993967     1.0027701      1.0027701    
+     35600   0.33523312     0             -0.11653983     1.0027701      1.0083102    
+     35700   0.32405906     0             -0.12564005     1.0083102      1.0083102    
+     35800   0.32914902     0             -0.12476137     1.0083102      1.0027701    
+     35900   0.34093492     0             -0.11716996     1.0027701      1.0027701    
+     36000   0.33557882     0             -0.11216382     1.0027701      1.0027701    
+     36100   0.3342841      0             -0.10445781     1.0027701      1.0027701    
+     36200   0.33557348     0             -0.0983036      1.0027701      1.0027701    
+     36300   0.33052024     0             -0.097594107    1.0027701      1.0027701    
+     36400   0.34570912     0             -0.089010349    1.0083102      1.0083102    
+     36500   0.35735704     0             -0.078483059    1.0083102      1.0027701    
+     36600   0.33199022     0             -0.079452064    1.0083102      1.0083102    
+     36700   0.3191692      0             -0.074378584    1.0083102      1.0027701    
+     36800   0.34473865     0             -0.052467819    1.0027701      1.0027701    
+     36900   0.35012922     0             -0.034841373    1.0027701      1.0027701    
+     37000   0.34543508     0             -0.019956141    1.0083102      1.0083102    
+     37100   0.36637971     0              0.0034123108   1.0027701      1.0027701    
+     37200   0.36008557     0              0.016667331    1.0083102      1.0083102    
+     37300   0.34027931     0              0.024177377    1.0083102      1.0027701    
+     37400   0.35097853     0              0.041160628    1.0027701      1.0027701    
+     37500   0.35024671     0              0.052433671    1.0027701      1.0027701    
+     37600   0.33483801     0              0.05655083     1.0027701      1.0027701    
+     37700   0.3402098      0              0.067222448    1.0083102      1.0083102    
+     37800   0.33859985     0              0.075720813    1.0083102      1.0083102    
+     37900   0.32323549     0              0.079678841    1.0083102      1.0027701    
+     38000   0.33701532     0              0.092666162    1.0027701      1.0027701    
+     38100   0.3424632      0              0.10094611     1.0027701      1.0027701    
+     38200   0.32167421     0              0.099350179    1.0027701      1.0083102    
+     38300   0.32540911     0              0.10664752     1.0027701      1.0027701    
+     38400   0.33574781     0              0.11614552     1.0027701      1.0027701    
+     38500   0.33125908     0              0.11940265     1.0027701      1.0027701    
+     38600   0.33885801     0              0.12616083     1.0027701      1.0027701    
+     38700   0.33813506     0              0.1298943      1.0027701      1.0027701    
+     38800   0.31888318     0              0.1260135      1.0027701      1.0027701    
+     38900   0.31006429     0              0.12450345     1.0027701      1.0027701    
+     39000   0.31407783     0              0.12693078     1.0083102      1.0083102    
+     39100   0.33078021     0              0.13111094     1.0027701      1.0083102    
+     39200   0.34311375     0              0.12937945     1.0027701      1.0083102    
+     39300   0.33594172     0              0.11839992     1.0027701      1.0027701    
+     39400   0.32763204     0              0.10898509     1.0083102      1.0083102    
+     39500   0.33114946     0              0.10782558     1.0083102      1.0027701    
+     39600   0.32905328     0              0.10631627     1.0027701      1.0027701    
+     39700   0.32416114     0              0.10142386     1.0083102      1.0027701    
+     39800   0.32709132     0              0.096046083    1.0027701      1.0027701    
+     39900   0.32910896     0              0.087876394    1.0027701      1.0027701    
+     40000   0.33462908     0              0.07810396     1.0027701      1.0027701    
+Loop time of 0.503795 on 2 procs for 40000 steps with 361 atoms
+
+Performance: 6859934.469 tau/day, 79397.390 timesteps/s, 28.662 Matom-step/s
+95.1% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.016365   | 0.01652    | 0.016675   |   0.1 |  3.28
+Bond    | 0.15864    | 0.16196    | 0.16529    |   0.8 | 32.15
+Neigh   | 0.05169    | 0.051701   | 0.051711   |   0.0 | 10.26
+Comm    | 0.076385   | 0.091917   | 0.10745    |   5.1 | 18.24
+Output  | 0.0032235  | 0.0038308  | 0.004438   |   1.0 |  0.76
+Modify  | 0.11757    | 0.11844    | 0.1193     |   0.3 | 23.51
+Other   |            | 0.05943    |            |       | 11.80
+
+Nlocal:          180.5 ave         181 max         180 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:           53.5 ave          54 max          53 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 31.024931
+Neighbor list builds = 800
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.bond.slow.g++.4

@@ -0,0 +1,550 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable        x index 50
+variable        y index 20
+variable        d index 20
+
+# careful not to slam into wall too hard
+
+variable        v index 0.3
+variable        w index 0.08
+
+units           lj
+dimension       2
+atom_style      bond
+boundary        f f p
+
+lattice         hex 0.85
+Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
+region          box block 0 $x 0 $y -0.5 0.5
+region          box block 0 50 0 $y -0.5 0.5
+region          box block 0 50 0 20 -0.5 0.5
+create_box      1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  2 by 2 by 1 MPI processor grid
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms    1 region circle
+Created 361 atoms
+  using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  create_atoms CPU = 0.001 seconds
+mass            1 1.0
+
+velocity        all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 0.3 $w 0 sum yes
+velocity        all set 0.3 0.08 0 sum yes
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
+
+bond_style      harmonic
+bond_coeff      1 10.0 1.2
+
+create_bonds    many all all 1 1.0 1.5
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command create_bonds, occasional
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/2d
+      bin: standard
+Added 1014 bonds, new total = 1014
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     6 = max # of 1-2 neighbors
+    30 = max # of 1-3 neighbors
+   180 = max # of 1-4 neighbors
+    36 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+
+fix             1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom (c_1%10)+1
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 200 image.*.jpg v_p type bond atom 0.25 #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+timestep        0.001
+
+run             40000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.05 | 7.102 Mbytes
+   Step          Temp          E_pair         Press         f_10[3]          f_10     
+         0   0.57437856     0              0.26099453     3.2354571      1.0526316    
+       100   0.36302846     0              0.17339851     1.0083102      1.0193906    
+       200   0.19645077     0              0.087800915    1.0083102      1.0083102    
+       300   0.32061117     0              0.11295723     1.0193906      1.0193906    
+       400   0.32854136     0              0.11325585     1.0083102      1.0083102    
+       500   0.29754179     0              0.10150632     1.0193906      1.0083102    
+       600   0.37384867     0              0.11949784     1.0083102      1.0083102    
+       700   0.33202319     0              0.092871339    1.0083102      1.0193906    
+       800   0.28340637     0              0.065861565    1.0083102      1.0083102    
+       900   0.36250157     0              0.085896287    1.0193906      1.0083102    
+      1000   0.35402718     0              0.07519914     1.0083102      1.0193906    
+      1100   0.31576357     0              0.050253636    1.0193906      1.0083102    
+      1200   0.35727572     0              0.05153538     1.0083102      1.0083102    
+      1300   0.34322607     0              0.036115722    1.0083102      1.0083102    
+      1400   0.34007557     0              0.025378602    1.0083102      1.0193906    
+      1500   0.39242551     0              0.033002212    1.0083102      1.0193906    
+      1600   0.35679049     0              0.010101576    1.0083102      1.0193906    
+      1700   0.31293001     0             -0.013791036    1.0193906      1.0193906    
+      1800   0.34767962     0             -0.0065490806   1.0193906      1.0193906    
+      1900   0.34721592     0             -0.010055082    1.0193906      1.0083102    
+      2000   0.34074949     0             -0.020822697    1.0083102      1.0083102    
+      2100   0.37195615     0             -0.024943134    1.0193906      1.0083102    
+      2200   0.35367164     0             -0.047369336    1.0193906      1.0083102    
+      2300   0.32088735     0             -0.069724381    1.0083102      1.0083102    
+      2400   0.34291945     0             -0.065470223    1.0193906      1.0083102    
+      2500   0.35204641     0             -0.062631879    1.0083102      1.0083102    
+      2600   0.32762755     0             -0.075128824    1.0083102      1.0083102    
+      2700   0.32042617     0             -0.086259498    1.0193906      1.0083102    
+      2800   0.32747171     0             -0.094775765    1.0083102      1.0083102    
+      2900   0.33544664     0             -0.10376048     1.0193906      1.0083102    
+      3000   0.34015845     0             -0.1112134      1.0193906      1.0083102    
+      3100   0.34425802     0             -0.11413914     1.0083102      1.0193906    
+      3200   0.34158654     0             -0.1164643      1.0083102      1.0083102    
+      3300   0.32525955     0             -0.12206636     1.0083102      1.0193906    
+      3400   0.32183965     0             -0.12186353     1.0193906      1.0083102    
+      3500   0.3323435      0             -0.11597815     1.0083102      1.0083102    
+      3600   0.34124638     0             -0.11177335     1.0193906      1.0193906    
+      3700   0.3404339      0             -0.11235575     1.0083102      1.0193906    
+      3800   0.32736123     0             -0.11610108     1.0083102      1.0193906    
+      3900   0.32897993     0             -0.11138151     1.0193906      1.0083102    
+      4000   0.35111095     0             -0.096171644    1.0193906      1.0193906    
+      4100   0.34682622     0             -0.087507472    1.0193906      1.0193906    
+      4200   0.3307829      0             -0.079759555    1.0193906      1.0083102    
+      4300   0.35057085     0             -0.055194355    1.0193906      1.0083102    
+      4400   0.36389071     0             -0.02963313     1.0193906      1.0193906    
+      4500   0.35694456     0             -0.013842583    1.0193906      1.0193906    
+      4600   0.3472078      0             -0.0048118723   1.0083102      1.0083102    
+      4700   0.31734514     0             -0.0032417081   1.0083102      1.0083102    
+      4800   0.32419237     0              0.01409306     1.0083102      1.0193906    
+      4900   0.36939799     0              0.045351789    1.0193906      1.0193906    
+      5000   0.36998276     0              0.056830437    1.0083102      1.0083102    
+      5100   0.33969031     0              0.051833536    1.0083102      1.0083102    
+      5200   0.33910288     0              0.055544085    1.0083102      1.0083102    
+      5300   0.34641009     0              0.0651487      1.0083102      1.0083102    
+      5400   0.34469325     0              0.074538093    1.0083102      1.0083102    
+      5500   0.34582041     0              0.084940845    1.0193906      1.0083102    
+      5600   0.33471774     0              0.090102411    1.0083102      1.0193906    
+      5700   0.32667873     0              0.09528948     1.0083102      1.0193906    
+      5800   0.33762496     0              0.10545364     1.0083102      1.0083102    
+      5900   0.33285742     0              0.10816506     1.0083102      1.0083102    
+      6000   0.31920877     0              0.10547467     1.0083102      1.0193906    
+      6100   0.31933081     0              0.10610684     1.0083102      1.0193906    
+      6200   0.3152523      0              0.10651599     1.0193906      1.0083102    
+      6300   0.32548074     0              0.11405234     1.0083102      1.0193906    
+      6400   0.33851595     0              0.12389967     1.0193906      1.0193906    
+      6500   0.32957825     0              0.12493331     1.0083102      1.0083102    
+      6600   0.32319786     0              0.12404318     1.0083102      1.0083102    
+      6700   0.3223738      0              0.12418108     1.0304709      1.0304709    
+      6800   0.32390959     0              0.12576314     1.0193906      1.0083102    
+      6900   0.34414413     0              0.1318456      1.0193906      1.0193906    
+      7000   0.34508922     0              0.12669741     1.0083102      1.0083102    
+      7100   0.31655025     0              0.10869109     1.0083102      1.0193906    
+      7200   0.31997193     0              0.10305508     1.0083102      1.0193906    
+      7300   0.33199085     0              0.10377052     1.0083102      1.0083102    
+      7400   0.32146221     0              0.097589803    1.0193906      1.0193906    
+      7500   0.33416843     0              0.096202638    1.0083102      1.0193906    
+      7600   0.35297124     0              0.092441999    1.0193906      1.0083102    
+      7700   0.34494663     0              0.075206332    1.0083102      1.0193906    
+      7800   0.34010702     0              0.056336074    1.0193906      1.0083102    
+      7900   0.343424       0              0.040946914    1.0193906      1.0193906    
+      8000   0.33772245     0              0.025817271    1.0083102      1.0083102    
+      8100   0.34463909     0              0.017237548    1.0193906      1.0304709    
+      8200   0.36052034     0              0.010393623    1.0083102      1.0083102    
+      8300   0.36083091     0             -0.0053933186   1.0083102      1.0083102    
+      8400   0.35378067     0             -0.02600248     1.0083102      1.0083102    
+      8500   0.35133887     0             -0.044211483    1.0083102      1.0083102    
+      8600   0.34559937     0             -0.060861345    1.0083102      1.0083102    
+      8700   0.33724119     0             -0.075776058    1.0083102      1.0193906    
+      8800   0.33337192     0             -0.087098937    1.0193906      1.0193906    
+      8900   0.33533081     0             -0.094631485    1.0193906      1.0304709    
+      9000   0.34994303     0             -0.096758052    1.0193906      1.0083102    
+      9100   0.34448227     0             -0.10330192     1.0193906      1.0193906    
+      9200   0.32675792     0             -0.11000278     1.0193906      1.0193906    
+      9300   0.33814013     0             -0.10358181     1.0083102      1.0193906    
+      9400   0.34457419     0             -0.096896951    1.0083102      1.0083102    
+      9500   0.33834959     0             -0.09547729     1.0083102      1.0083102    
+      9600   0.33204582     0             -0.097694622    1.0193906      1.0083102    
+      9700   0.31152805     0             -0.10637377     1.0193906      1.0083102    
+      9800   0.31637311     0             -0.1053323      1.0083102      1.0083102    
+      9900   0.33416162     0             -0.097857158    1.0083102      1.0083102    
+     10000   0.33731767     0             -0.094656227    1.0083102      1.0083102    
+     10100   0.34565093     0             -0.090199556    1.0193906      1.0193906    
+     10200   0.34549074     0             -0.088914471    1.0193906      1.0083102    
+     10300   0.33545625     0             -0.09066219     1.0083102      1.0083102    
+     10400   0.33649703     0             -0.086437886    1.0083102      1.0083102    
+     10500   0.34549848     0             -0.0767365      1.0193906      1.0193906    
+     10600   0.34222917     0             -0.069368792    1.0083102      1.0083102    
+     10700   0.34262469     0             -0.060550996    1.0193906      1.0083102    
+     10800   0.34859129     0             -0.050692625    1.0193906      1.0193906    
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+     34500   0.34820709     0             -0.042562699    1.0083102      1.0083102    
+     34600   0.35026547     0             -0.047488326    1.0083102      1.0083102    
+     34700   0.35221351     0             -0.050832178    1.0083102      1.0083102    
+     34800   0.33043515     0             -0.062718859    1.0083102      1.0083102    
+     34900   0.32750488     0             -0.068765033    1.0083102      1.0083102    
+     35000   0.35323787     0             -0.067326627    1.0083102      1.0083102    
+     35100   0.34732304     0             -0.080326407    1.0193906      1.0083102    
+     35200   0.3248439      0             -0.099312427    1.0083102      1.0083102    
+     35300   0.32854244     0             -0.10509437     1.0083102      1.0083102    
+     35400   0.33511384     0             -0.10605662     1.0083102      1.0083102    
+     35500   0.33532722     0             -0.10993967     1.0083102      1.0083102    
+     35600   0.33523312     0             -0.11653983     1.0083102      1.0193906    
+     35700   0.32405906     0             -0.12564005     1.0193906      1.0193906    
+     35800   0.32914902     0             -0.12476137     1.0193906      1.0083102    
+     35900   0.34093492     0             -0.11716996     1.0083102      1.0083102    
+     36000   0.33557882     0             -0.11216382     1.0083102      1.0083102    
+     36100   0.3342841      0             -0.10445781     1.0193906      1.0193906    
+     36200   0.33557348     0             -0.0983036      1.0193906      1.0083102    
+     36300   0.33052024     0             -0.097594107    1.0304709      1.0083102    
+     36400   0.34570912     0             -0.089010349    1.0083102      1.0193906    
+     36500   0.35735704     0             -0.078483059    1.0193906      1.0193906    
+     36600   0.33199022     0             -0.079452064    1.0193906      1.0083102    
+     36700   0.3191692      0             -0.074378584    1.0083102      1.0083102    
+     36800   0.34473865     0             -0.052467819    1.0083102      1.0083102    
+     36900   0.35012922     0             -0.034841373    1.0193906      1.0083102    
+     37000   0.34543508     0             -0.019956141    1.0083102      1.0083102    
+     37100   0.36637971     0              0.0034123108   1.0083102      1.0083102    
+     37200   0.36008557     0              0.016667331    1.0304709      1.0304709    
+     37300   0.34027931     0              0.024177377    1.0304709      1.0083102    
+     37400   0.35097853     0              0.041160628    1.0083102      1.0083102    
+     37500   0.35024671     0              0.052433671    1.0083102      1.0083102    
+     37600   0.33483801     0              0.05655083     1.0193906      1.0193906    
+     37700   0.3402098      0              0.067222448    1.0193906      1.0193906    
+     37800   0.33859985     0              0.075720813    1.0193906      1.0193906    
+     37900   0.32323549     0              0.079678841    1.0193906      1.0083102    
+     38000   0.33701532     0              0.092666162    1.0193906      1.0193906    
+     38100   0.3424632      0              0.10094611     1.0083102      1.0193906    
+     38200   0.32167421     0              0.099350179    1.0193906      1.0193906    
+     38300   0.32540911     0              0.10664752     1.0083102      1.0193906    
+     38400   0.33574781     0              0.11614552     1.0193906      1.0083102    
+     38500   0.33125908     0              0.11940265     1.0193906      1.0083102    
+     38600   0.33885801     0              0.12616083     1.0083102      1.0083102    
+     38700   0.33813506     0              0.1298943      1.0083102      1.0193906    
+     38800   0.31888318     0              0.1260135      1.0083102      1.0193906    
+     38900   0.31006429     0              0.12450345     1.0193906      1.0083102    
+     39000   0.31407783     0              0.12693078     1.0193906      1.0193906    
+     39100   0.33078021     0              0.13111094     1.0304709      1.0193906    
+     39200   0.34311375     0              0.12937945     1.0083102      1.0193906    
+     39300   0.33594172     0              0.11839992     1.0083102      1.0083102    
+     39400   0.32763204     0              0.10898509     1.0304709      1.0193906    
+     39500   0.33114946     0              0.10782558     1.0083102      1.0083102    
+     39600   0.32905328     0              0.10631627     1.0083102      1.0193906    
+     39700   0.32416114     0              0.10142386     1.0193906      1.0083102    
+     39800   0.32709132     0              0.096046083    1.0083102      1.0193906    
+     39900   0.32910896     0              0.087876394    1.0083102      1.0083102    
+     40000   0.33462908     0              0.07810396     1.0193906      1.0193906    
+Loop time of 0.489746 on 4 procs for 40000 steps with 361 atoms
+
+Performance: 7056721.575 tau/day, 81675.018 timesteps/s, 29.485 Matom-step/s
+91.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.007919   | 0.0093951  | 0.010867   |   1.2 |  1.92
+Bond    | 0.070755   | 0.085453   | 0.096684   |   3.3 | 17.45
+Neigh   | 0.030371   | 0.030384   | 0.030393   |   0.0 |  6.20
+Comm    | 0.16386    | 0.17988    | 0.19412    |   2.6 | 36.73
+Output  | 0.0037789  | 0.0040841  | 0.0048475  |   0.7 |  0.83
+Modify  | 0.090035   | 0.098104   | 0.1037     |   1.8 | 20.03
+Other   |            | 0.08244    |            |       | 16.83
+
+Nlocal:          90.25 ave          92 max          88 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+Nghost:             60 ave          61 max          58 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 31.024931
+Neighbor list builds = 800
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.clock.dynamic.g++.2

@@ -0,0 +1,234 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+compute         p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 shift x 10 1.0                 weight time 1.0 weight store WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
+
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.75 | 4.941 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
+       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
+       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
+       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
+       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873      4738.2137    
+       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976      4738.2137    
+       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248       4738.2137    
+       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747      4738.2137    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
+Loop time of 1.71386 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 126031.028 tau/day, 291.738 timesteps/s, 1.167 Matom-step/s
+99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1357     | 1.1768     | 1.2179     |   3.8 | 68.66
+Neigh   | 0.40728    | 0.42812    | 0.44897    |   3.2 | 24.98
+Comm    | 0.075827   | 0.095749   | 0.11567    |   6.4 |  5.59
+Output  | 0.0002928  | 0.0003251  | 0.00035739 |   0.0 |  0.02
+Modify  | 0.0076492  | 0.0080146  | 0.00838    |   0.4 |  0.47
+Other   |            | 0.004868   |            |       |  0.28
+
+Nlocal:           2000 ave        2149 max        1851 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:        10459.5 ave       10836 max       10083 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298070 ave      307801 max      288338 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596139
+Ave neighs/atom = 149.03475
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.949 | 4.953 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
+       550   0.54137926    -6.2592773      0             -5.4474115     -1.9770236      4738.2137    
+       600   0.54022886    -6.2573307      0             -5.44719       -1.9619637      4738.2137    
+       650   0.54709009    -6.2678862      0             -5.4474562     -1.9958342      4738.2137    
+       700   0.54590044    -6.2656903      0             -5.4470444     -1.9957108      4738.2137    
+       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523      4738.2137    
+       800   0.5520987     -6.2739184      0             -5.4459774     -2.0084991      4738.2137    
+       850   0.54963958    -6.2702473      0             -5.445994      -1.9740031      4738.2137    
+       900   0.54390586    -6.2615476      0             -5.4458927     -1.9400871      4738.2137    
+       950   0.54741732    -6.2665755      0             -5.4456548     -1.9466417      4738.2137    
+      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
+Loop time of 1.67419 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 129017.323 tau/day, 298.651 timesteps/s, 1.195 Matom-step/s
+99.7% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1354     | 1.1632     | 1.191      |   2.6 | 69.48
+Neigh   | 0.39683    | 0.42125    | 0.44567    |   3.8 | 25.16
+Comm    | 0.073552   | 0.076486   | 0.07942    |   1.1 |  4.57
+Output  | 0.00028662 | 0.00031609 | 0.00034556 |   0.0 |  0.02
+Modify  | 0.0075098  | 0.0079796  | 0.0084494  |   0.5 |  0.48
+Other   |            | 0.004917   |            |       |  0.29
+
+Nlocal:           2000 ave        2127 max        1873 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:        10413.5 ave       10886 max        9941 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         300836 ave      314685 max      286986 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 601671
+Ave neighs/atom = 150.41775
+Neighbor list builds = 51
+Dangerous builds = 0
+fix             0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.5 weight time 0.66 weight store WEIGHT
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.953 | 5.144 | 5.336 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
+      1050   0.54633412    -6.2656384      0             -5.4463421     -1.9012895      4738.2137    
+      1100   0.54325667    -6.2612166      0             -5.4465353     -1.8870463      4738.2137    
+      1150   0.55057583    -6.2719187      0             -5.4462614     -1.9575881      4738.2137    
+      1200   0.53728175    -6.251744       0             -5.4460228     -1.8124097      4738.2137    
+      1250   0.54077561    -6.2567544      0             -5.4457938     -1.8418134      4738.2137    
+      1300   0.54430333    -6.260995       0             -5.4447442     -1.856351       4738.2137    
+      1350   0.55097839    -6.2715909      0             -5.4453299     -1.9014337      4738.2137    
+      1400   0.53858139    -6.2526781      0             -5.445008      -1.7965773      4738.2137    
+      1450   0.5421844     -6.2574683      0             -5.444395      -1.7901189      4738.2137    
+      1500   0.54200617    -6.2571433      0             -5.4443373     -1.8000344      4738.2137    
+Loop time of 2.16148 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 99931.753 tau/day, 231.324 timesteps/s, 925.294 katom-step/s
+98.8% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.79846    | 1.1842     | 1.5699     |  35.4 | 54.79
+Neigh   | 0.37845    | 0.43466    | 0.49086    |   8.5 | 20.11
+Comm    | 0.08708    | 0.52938    | 0.97168    |  60.8 | 24.49
+Output  | 0.0002959  | 0.0003233  | 0.00035071 |   0.0 |  0.01
+Modify  | 0.0072841  | 0.0078691  | 0.0084541  |   0.7 |  0.36
+Other   |            | 0.005076   |            |       |  0.23
+
+Nlocal:           2000 ave        2298 max        1702 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:        10344.5 ave       11222 max        9467 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         302958 ave      343175 max      262742 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 605917
+Ave neighs/atom = 151.47925
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.957 | 5.337 | 5.718 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1500   0.54200617    -6.2571433      0             -5.4443373     -1.8000344      4738.2137    
+      1550   0.53713589    -6.2504069      0             -5.4449045     -1.764709       4738.2137    
+      1600   0.54679555    -6.2646482      0             -5.44466       -1.8115779      4738.2137    
+      1650   0.53806567    -6.2519005      0             -5.4450038     -1.7409139      4738.2137    
+      1700   0.53479485    -6.2468959      0             -5.4449041     -1.7162328      4738.2137    
+      1750   0.53714536    -6.2506572      0             -5.4451406     -1.7340479      4738.2137    
+      1800   0.52749909    -6.2358678      0             -5.444817      -1.6875013      4738.2137    
+      1850   0.54585987    -6.2629365      0             -5.4443514     -1.7758757      4738.2137    
+      1900   0.53010207    -6.2387514      0             -5.4437971     -1.6381553      4738.2137    
+      1950   0.54287913    -6.2582893      0             -5.4441742     -1.7367856      4738.2137    
+      2000   0.52766186    -6.2348576      0             -5.4435627     -1.5589066      4738.2137    
+Loop time of 2.18418 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 98892.757 tau/day, 228.918 timesteps/s, 915.674 katom-step/s
+98.6% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.87818    | 1.1728     | 1.4674     |  27.2 | 53.69
+Neigh   | 0.38155    | 0.42626    | 0.47096    |   6.8 | 19.52
+Comm    | 0.23213    | 0.57157    | 0.91101    |  44.9 | 26.17
+Output  | 0.00030069 | 0.00032376 | 0.00034684 |   0.0 |  0.01
+Modify  | 0.0076232  | 0.0079287  | 0.0082342  |   0.3 |  0.36
+Other   |            | 0.005329   |            |       |  0.24
+
+Nlocal:           2000 ave        2300 max        1700 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10324 ave       11204 max        9444 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         303986 ave      345018 max      262954 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 607972
+Ave neighs/atom = 151.993
+Neighbor list builds = 51
+Dangerous builds = 0
+Total wall time: 0:00:07

examples/balance/log.3Nov23.balance.clock.dynamic.g++.4

@@ -0,0 +1,234 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+compute         p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 shift x 10 1.0                 weight time 1.0 weight store WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
+
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.692 | 4.073 | 4.455 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778      4738.2137    
+       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606      4738.2137    
+       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568      4738.2137    
+       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104      4738.2137    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
+       300   0.5477618     -6.2678071      0             -5.4463698     -1.997842       4738.2137    
+       350   0.55600296    -6.2801497      0             -5.4463538     -2.0394056      4738.2137    
+       400   0.53241503    -6.2453665      0             -5.4469436     -1.878594       4738.2137    
+       450   0.5439158     -6.2623         0             -5.4466302     -1.9744161      4738.2137    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
+Loop time of 1.25319 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 172359.605 tau/day, 398.981 timesteps/s, 1.596 Matom-step/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.34653    | 0.64351    | 0.91663    |  28.5 | 51.35
+Neigh   | 0.21165    | 0.23194    | 0.25847    |   4.2 | 18.51
+Comm    | 0.11416    | 0.36777    | 0.63774    |  34.3 | 29.35
+Output  | 0.00027595 | 0.00030885 | 0.00034514 |   0.0 |  0.02
+Modify  | 0.0044031  | 0.005039   | 0.0057452  |   0.8 |  0.40
+Other   |            | 0.004619   |            |       |  0.37
+
+Nlocal:           1000 ave        1250 max         767 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+Nghost:        8594.25 ave        9068 max        8005 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:         149308 ave      207861 max       76482 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+
+Total # of neighbors = 597231
+Ave neighs/atom = 149.30775
+Neighbor list builds = 50
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.271 | 4.459 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
+       550   0.53879347    -6.2554274      0             -5.4474393     -1.9756834      4738.2137    
+       600   0.54275982    -6.2616799      0             -5.4477437     -1.9939993      4738.2137    
+       650   0.54526651    -6.265098       0             -5.4474027     -2.0303672      4738.2137    
+       700   0.54369381    -6.263201       0             -5.4478642     -1.9921967      4738.2137    
+       750   0.54452777    -6.2640839      0             -5.4474964     -1.9658675      4738.2137    
+       800   0.55061744    -6.2725556      0             -5.4468359     -2.0100922      4738.2137    
+       850   0.55371614    -6.2763992      0             -5.4460326     -2.0065329      4738.2137    
+       900   0.54756622    -6.2668303      0             -5.4456863     -1.9796122      4738.2137    
+       950   0.54791593    -6.2673161      0             -5.4456477     -1.9598278      4738.2137    
+      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466      4738.2137    
+Loop time of 1.21278 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 178103.015 tau/day, 412.275 timesteps/s, 1.649 Matom-step/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.34456    | 0.63182    | 0.88173    |  27.7 | 52.10
+Neigh   | 0.21634    | 0.24141    | 0.2701     |   4.5 | 19.91
+Comm    | 0.10554    | 0.32979    | 0.58781    |  34.4 | 27.19
+Output  | 0.00027303 | 0.00029988 | 0.00033111 |   0.0 |  0.02
+Modify  | 0.0042091  | 0.0049092  | 0.0056581  |   0.9 |  0.40
+Other   |            | 0.004556   |            |       |  0.38
+
+Nlocal:           1000 ave        1448 max         649 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:        8681.25 ave        9365 max        7993 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:         150170 ave      187956 max      103584 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+
+Total # of neighbors = 600678
+Ave neighs/atom = 150.1695
+Neighbor list builds = 53
+Dangerous builds = 0
+fix             0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.5 weight time 0.66 weight store WEIGHT
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.271 | 4.459 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466      4738.2137    
+      1050   0.54629742    -6.2657526      0             -5.4465113     -1.945821       4738.2137    
+      1100   0.55427881    -6.2781733      0             -5.446963      -2.0021027      4738.2137    
+      1150   0.54730654    -6.267257       0             -5.4465025     -1.9420678      4738.2137    
+      1200   0.5388281     -6.2547963      0             -5.4467562     -1.890178       4738.2137    
+      1250   0.54848768    -6.2694237      0             -5.4468979     -1.9636797      4738.2137    
+      1300   0.54134321    -6.2590728      0             -5.447261      -1.9170271      4738.2137    
+      1350   0.53564389    -6.2501521      0             -5.4468871     -1.8642306      4738.2137    
+      1400   0.53726924    -6.2518379      0             -5.4461355     -1.8544028      4738.2137    
+      1450   0.54525935    -6.2632653      0             -5.4455808     -1.9072158      4738.2137    
+      1500   0.54223346    -6.2591057      0             -5.4459588     -1.8866984      4738.2137    
+Loop time of 1.11039 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 194526.606 tau/day, 450.293 timesteps/s, 1.801 Matom-step/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.42944    | 0.62743    | 0.76349    |  18.0 | 56.51
+Neigh   | 0.1745     | 0.22812    | 0.29389    |  10.7 | 20.54
+Comm    | 0.15606    | 0.24538    | 0.37672    |  18.4 | 22.10
+Output  | 0.00028277 | 0.00030572 | 0.00033535 |   0.0 |  0.03
+Modify  | 0.0036942  | 0.0046797  | 0.0057281  |   1.4 |  0.42
+Other   |            | 0.00448    |            |       |  0.40
+
+Nlocal:           1000 ave        1289 max         764 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:        8639.25 ave        9512 max        8090 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Neighs:         150494 ave      209619 max       82578 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+
+Total # of neighbors = 601974
+Ave neighs/atom = 150.4935
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.272 | 4.459 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1500   0.54223346    -6.2591057      0             -5.4459588     -1.8866984      4738.2137    
+      1550   0.55327014    -6.2750125      0             -5.4453148     -1.9506585      4738.2137    
+      1600   0.54418991    -6.261262       0             -5.4451812     -1.8559426      4738.2137    
+      1650   0.54710046    -6.266198       0             -5.4457525     -1.888284       4738.2137    
+      1700   0.53665701    -6.2504958      0             -5.4457115     -1.8067998      4738.2137    
+      1750   0.5486465     -6.2681117      0             -5.4453477     -1.8662621      4738.2137    
+      1800   0.54476258    -6.2615089      0             -5.4445693     -1.8352878      4738.2137    
+      1850   0.541431      -6.255553       0             -5.4436095     -1.8005746      4738.2137    
+      1900   0.53992581    -6.2541254      0             -5.4444392     -1.7768566      4738.2137    
+      1950   0.54667259    -6.264121       0             -5.4443171     -1.7947882      4738.2137    
+      2000   0.54556851    -6.2625542      0             -5.444406      -1.8072484      4738.2137    
+Loop time of 1.14143 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 189237.081 tau/day, 438.049 timesteps/s, 1.752 Matom-step/s
+99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.42201    | 0.63026    | 0.77752    |  18.6 | 55.22
+Neigh   | 0.18905    | 0.2462     | 0.31411    |  10.7 | 21.57
+Comm    | 0.15495    | 0.25528    | 0.39485    |  18.8 | 22.36
+Output  | 0.00027662 | 0.00030437 | 0.00033645 |   0.0 |  0.03
+Modify  | 0.0037058  | 0.0046791  | 0.0056663  |   1.4 |  0.41
+Other   |            | 0.004707   |            |       |  0.41
+
+Nlocal:           1000 ave        1309 max         769 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:        8636.75 ave        9520 max        8192 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+Neighs:         151656 ave      211059 max       85091 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+
+Total # of neighbors = 606625
+Ave neighs/atom = 151.65625
+Neighbor list builds = 56
+Dangerous builds = 0
+Total wall time: 0:00:04

examples/balance/log.3Nov23.balance.clock.static.g++.2

@@ -0,0 +1,207 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+variable        factor index 1.0
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+ rebalancing time: 0.001 seconds
+  iteration count = 1
+  time weight factor: 1
+  initial/final maximal load/proc = 2000 2000
+  initial/final imbalance factor  = 1 1
+  x cuts: 0 0.5 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -6.9453205      0             -5.4456955     -5.6812358    
+        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039    
+       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885    
+       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162    
+       200   0.536665      -6.2530113      0             -5.448215      -1.933468     
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847    
+Loop time of 0.952998 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 113326.532 tau/day, 262.330 timesteps/s, 1.049 Matom-step/s
+99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.4745     | 0.59305    | 0.7116     |  15.4 | 62.23
+Neigh   | 0.19129    | 0.20528    | 0.21927    |   3.1 | 21.54
+Comm    | 0.016122   | 0.14873    | 0.28134    |  34.4 | 15.61
+Output  | 0.00015798 | 0.00017139 | 0.0001848  |   0.0 |  0.02
+Modify  | 0.0032698  | 0.0033573  | 0.0034449  |   0.2 |  0.35
+Other   |            | 0.00241    |            |       |  0.25
+
+Nlocal:           2000 ave        2051 max        1949 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10443 ave       10506 max       10380 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298332 ave      363449 max      233215 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596664
+Ave neighs/atom = 149.166
+Neighbor list builds = 24
+Dangerous builds = 0
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 3
+  time weight factor: 1
+  initial/final maximal load/proc = 1.0308705 0.92612715
+  initial/final imbalance factor  = 1.1475395 1.0309418
+  x cuts: 0 0.4375 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847    
+       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873    
+       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976    
+       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248     
+       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802    
+Loop time of 0.88104 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 122582.335 tau/day, 283.755 timesteps/s, 1.135 Matom-step/s
+99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.54838    | 0.58404    | 0.6197     |   4.7 | 66.29
+Neigh   | 0.18083    | 0.20191    | 0.22299    |   4.7 | 22.92
+Comm    | 0.032279   | 0.089285   | 0.14629    |  19.1 | 10.13
+Output  | 0.00014548 | 0.00016198 | 0.00017849 |   0.0 |  0.02
+Modify  | 0.0029024  | 0.0032448  | 0.0035871  |   0.6 |  0.37
+Other   |            | 0.002397   |            |       |  0.27
+
+Nlocal:           2000 ave        2284 max        1716 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10450 ave       10742 max       10158 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298063 ave      326003 max      270123 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596126
+Ave neighs/atom = 149.0315
+Neighbor list builds = 25
+Dangerous builds = 0
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 4
+  time weight factor: 1
+  initial/final maximal load/proc = 0.94269243 0.91089769
+  initial/final imbalance factor  = 1.0640447 1.028157
+  x cuts: 0 0.47265625 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802    
+       550   0.54137926    -6.2592773      0             -5.4474115     -1.9770236    
+       600   0.54022886    -6.2573307      0             -5.44719       -1.9619637    
+       650   0.54709009    -6.2678862      0             -5.4474562     -1.9958342    
+       700   0.54590044    -6.2656903      0             -5.4470444     -1.9957108    
+       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523    
+Loop time of 0.879484 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 122799.292 tau/day, 284.258 timesteps/s, 1.137 Matom-step/s
+99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.52834    | 0.59047    | 0.6526     |   8.1 | 67.14
+Neigh   | 0.20544    | 0.20695    | 0.20845    |   0.3 | 23.53
+Comm    | 0.015738   | 0.076296   | 0.13685    |  21.9 |  8.68
+Output  | 0.00016028 | 0.00017427 | 0.00018825 |   0.0 |  0.02
+Modify  | 0.0032547  | 0.0033096  | 0.0033644  |   0.1 |  0.38
+Other   |            | 0.002288   |            |       |  0.26
+
+Nlocal:           2000 ave        2089 max        1911 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:        10347.5 ave       10639 max       10056 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         299628 ave      327997 max      271259 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 599256
+Ave neighs/atom = 149.814
+Neighbor list builds = 25
+Dangerous builds = 0
+Total wall time: 0:00:02

examples/balance/log.3Nov23.balance.clock.static.g++.4

@@ -0,0 +1,207 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+variable        factor index 1.0
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+ rebalancing time: 0.000 seconds
+  iteration count = 2
+  time weight factor: 1
+  initial/final maximal load/proc = 1200 1200
+  initial/final imbalance factor  = 1.2 1.2
+  x cuts: 0 0.25 0.5 0.6875 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.713 | 4.19 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -6.9453205      0             -5.4456955     -5.6812358    
+        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778    
+       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606    
+       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568    
+       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995    
+Loop time of 0.73733 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 146474.412 tau/day, 339.061 timesteps/s, 1.356 Matom-step/s
+98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.17561    | 0.32661    | 0.58554    |  29.3 | 44.30
+Neigh   | 0.082409   | 0.10388    | 0.12511    |   5.7 | 14.09
+Comm    | 0.022216   | 0.30253    | 0.46162    |  31.8 | 41.03
+Output  | 0.00014228 | 0.00015708 | 0.00017991 |   0.0 |  0.02
+Modify  | 0.0015077  | 0.001891   | 0.0022549  |   0.7 |  0.26
+Other   |            | 0.002266   |            |       |  0.31
+
+Nlocal:           1000 ave        1263 max         712 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost:         8711.5 ave        9045 max        8325 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:         149325 ave      275165 max       77227 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 597299
+Ave neighs/atom = 149.32475
+Neighbor list builds = 23
+Dangerous builds = 0
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 3
+  time weight factor: 1
+  initial/final maximal load/proc = 0.81065095 0.60308204
+  initial/final imbalance factor  = 1.5281141 1.1368372
+  x cuts: 0 0.28125 0.46875 0.6171875 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.788 | 3.909 | 4.194 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995    
+       300   0.5477618     -6.2678071      0             -5.4463698     -1.997842     
+       350   0.55600296    -6.2801497      0             -5.4463538     -2.0394056    
+       400   0.53241503    -6.2453665      0             -5.4469436     -1.878594     
+       450   0.5439158     -6.2623         0             -5.4466302     -1.9744161    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015    
+Loop time of 0.574974 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 187834.605 tau/day, 434.802 timesteps/s, 1.739 Matom-step/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    | 0.22579    | 0.30378    | 0.43857    |  15.5 | 52.83
+Neigh   | 0.065619   | 0.099114   | 0.13721    |   8.3 | 17.24
+Comm    | 0.044004   | 0.16804    | 0.24011    |  18.1 | 29.23
+Output  | 0.0001362  | 0.00015185 | 0.00017014 |   0.0 |  0.03
+Modify  | 0.001083   | 0.0017628  | 0.0025897  |   1.4 |  0.31
+Other   |            | 0.002125   |            |       |  0.37
+
+Nlocal:           1000 ave        1467 max         599 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost:        8613.75 ave        9708 max        7894 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         149356 ave      216864 max      107229 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 597424
+Ave neighs/atom = 149.356
+Neighbor list builds = 24
+Dangerous builds = 0
+balance         1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 3
+  time weight factor: 1
+  initial/final maximal load/proc = 0.62725559 0.55791509
+  initial/final imbalance factor  = 1.2472897 1.109407
+  x cuts: 0 0.3046875 0.4453125 0.59863281 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.927 | 4.211 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015    
+       550   0.53879347    -6.2554274      0             -5.4474393     -1.9756834    
+       600   0.54275982    -6.2616799      0             -5.4477437     -1.9939993    
+       650   0.54526651    -6.265098       0             -5.4474027     -2.0303672    
+       700   0.54369381    -6.263201       0             -5.4478642     -1.9921967    
+       750   0.54452777    -6.2640839      0             -5.4474964     -1.9658675    
+Loop time of 0.542284 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 199157.784 tau/day, 461.013 timesteps/s, 1.844 Matom-step/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.27261    | 0.30921    | 0.36016    |   5.7 | 57.02
+Neigh   | 0.067401   | 0.10933    | 0.15726    |  11.2 | 20.16
+Comm    | 0.098733   | 0.11963    | 0.17136    |   8.7 | 22.06
+Output  | 0.00013971 | 0.00015475 | 0.00017256 |   0.0 |  0.03
+Modify  | 0.00098217 | 0.0017424  | 0.0025707  |   1.6 |  0.32
+Other   |            | 0.002205   |            |       |  0.41
+
+Nlocal:           1000 ave        1553 max         533 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Nghost:           8745 ave        9835 max        8005 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         149124 ave      181946 max      128563 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 596497
+Ave neighs/atom = 149.12425
+Neighbor list builds = 25
+Dangerous builds = 0
+Total wall time: 0:00:01

examples/balance/log.3Nov23.balance.g++.2

@@ -0,0 +1,213 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable        x index 50
+variable        y index 20
+variable        d index 20
+variable        v index 5
+variable        w index 2
+
+units           lj
+dimension       2
+atom_style      atomic
+boundary        f f p
+
+lattice         hex 0.85
+Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
+region          box block 0 $x 0 $y -0.5 0.5
+region          box block 0 50 0 $y -0.5 0.5
+region          box block 0 50 0 20 -0.5 0.5
+create_box      1 box
+Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  2 by 1 by 1 MPI processor grid
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms    1 region circle
+Created 361 atoms
+  using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  create_atoms CPU = 0.001 seconds
+mass            1 1.0
+
+velocity        all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 5 $w 0 sum yes
+velocity        all set 5 2 0 sum yes
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+
+fix             1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom c_1%10
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 50 image.*.jpg v_p type #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+timestep        0.001
+
+run             10000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.066 | 3.071 Mbytes
+   Step          Temp          E_pair         Press         f_10[3]          f_10     
+         0   25.701528     -29.143179     -1.2407285      2              1.0193906    
+       100   25.842512     -29.285247      0.26525204     1.0193906      1.0027701    
+       200   26.307268     -29.748808      1.8402984      1.0193906      1.0027701    
+       300   26.746717     -30.187064      3.3160966      1.0193906      1.0083102    
+       400   26.877952     -30.317954      5.3251792      1.0304709      1.0027701    
+       500   26.266471     -29.708192      7.9166641      1.0193906      1.0027701    
+       600   26.005495     -29.448014      9.4696736      1.0193906      1.0027701    
+       700   26.321835     -29.763442      8.7529756      1.0304709      1.0027701    
+       800   26.677822     -30.118375      4.840886       1.0193906      1.0027701    
+       900   26.708823     -30.149264      2.8898542      1.0304709      1.0083102    
+      1000   26.373337     -29.814704      1.6422658      1.0193906      1.0027701    
+      1100   25.893585     -29.335362      0.97146057     1.0304709      1.0027701    
+      1200   25.710916     -29.147328      0.80754847     1.0193906      1.0027701    
+      1300   25.76291      -29.201881      0.88170364     1.0304709      1.0027701    
+      1400   26.080337     -29.52159       1.2169926      1.0304709      1.0083102    
+      1500   26.473221     -29.914282      2.3873969      1.0304709      1.0027701    
+      1600   26.738055     -30.178413      4.1057361      1.0304709      1.0027701    
+      1700   26.589182     -30.030057      6.6930875      1.0304709      1.0083102    
+      1800   26.122828     -29.565007      8.897304       1.0304709      1.0027701    
+      1900   26.16025      -29.602425      8.4722268      1.0304709      1.0083102    
+      2000   26.510754     -29.951778      6.6913672      1.0304709      1.0027701    
+      2100   26.732291     -30.172707      4.1328654      1.0193906      1.0083102    
+      2200   26.479423     -29.92049       2.3106996      1.0193906      1.0027701    
+      2300   26.058035     -29.500247      1.2582222      1.0193906      1.0027701    
+      2400   25.732051     -29.175166      0.54231521     1.0304709      1.0083102    
+      2500   25.733864     -29.176523      0.66714018     1.0193906      1.0083102    
+      2600   25.990734     -29.433139      1.2035223      1.0304709      1.0027701    
+      2700   26.383788     -29.82468       2.162696       1.0193906      1.0027701    
+      2800   26.679604     -30.120134      3.6992506      1.0193906      1.0083102    
+      2900   26.600714     -30.041505      5.7237864      1.0304709      1.0027701    
+      3000   26.250766     -29.692594      7.9725502      1.0304709      1.0027701    
+      3100   26.121363     -29.563584      8.9373309      1.0193906      1.0027701    
+      3200   26.477192     -29.918373      7.1092175      1.0193906      1.0027701    
+      3300   26.689536     -30.129977      4.5776139      1.0304709      1.0027701    
+      3400   26.586629     -30.026764      2.7417726      1.0304709      1.0027701    
+      3500   26.220686     -29.659572      1.6498578      1.0304709      1.0027701    
+      3600   25.866231     -29.300814      1.1210814      1.0193906      1.0027701    
+      3700   25.659205     -29.142497      0.88115023     1.0193906      1.0027701    
+      3800   25.68947      -29.145676      1.4621172      1.0304709      1.0027701    
+      3900   25.842813     -29.305171      2.6326543      1.0304709      1.0027701    
+      4000   25.919278     -29.470226      4.5283838      1.0304709      1.0027701    
+      4100   24.903798     -28.514051      8.027658       1.0304709      1.0027701    
+      4200   23.423542     -27.070178      11.619766      1.0304709      1.0083102    
+      4300   22.043492     -25.928725      13.445594      1.0304709      1.0083102    
+      4400   22.154748     -25.970203      12.572064      1.0304709      1.0027701    
+      4500   23.469652     -27.084691      9.6953414      1.0249307      1.0083102    
+      4600   23.645224     -27.247805      6.5087935      1.0249307      1.0027701    
+      4700   23.449403     -26.921826      3.8388213      1.0249307      1.0027701    
+      4800   22.978713     -26.375077      2.2105686      1.0249307      1.0027701    
+      4900   22.547461     -25.880668      1.6287577      1.0138504      1.0083102    
+      5000   22.34432      -25.632296      1.3146711      1.0304709      1.0083102    
+      5100   21.859416     -25.132381      1.4466766      1.0138504      1.0083102    
+      5200   21.854255     -25.131546      1.6303448      1.0138504      1.0027701    
+      5300   21.425171     -24.876722      2.6133634      1.0027701      1.0027701    
+      5400   19.687643     -23.234478      5.4446821      1.0138504      1.0027701    
+      5500   18.102224     -21.98985       7.8007647      1.0138504      1.0027701    
+      5600   17.402396     -21.218157      8.8854058      1.0138504      1.0027701    
+      5700   17.49995      -21.430274      8.8193841      1.0083102      1.0083102    
+      5800   18.01284      -21.490424      8.2097589      1.0083102      1.0083102    
+      5900   17.565819     -21.169657      7.3645475      1.0027701      1.0027701    
+      6000   17.002407     -20.455432      8.0176011      1.0083102      1.0083102    
+      6100   17.527412     -20.899213      6.0280989      1.0027701      1.0027701    
+      6200   17.068329     -20.522823      5.4665249      1.0027701      1.0027701    
+      6300   16.424762     -19.676043      5.1320371      1.0027701      1.0027701    
+      6400   16.186199     -19.427212      4.3019107      1.0027701      1.0027701    
+      6500   15.691963     -18.890331      3.8910044      1.0027701      1.0027701    
+      6600   15.525701     -18.788954      3.5106407      1.0083102      1.0083102    
+      6700   15.641437     -18.744896      2.9139189      1.0027701      1.0083102    
+      6800   15.656899     -18.774587      2.1876061      1.0138504      1.0027701    
+      6900   15.094185     -18.163325      2.3500048      1.0138504      1.0027701    
+      7000   14.991269     -18.044483      2.5047107      1.0249307      1.0027701    
+      7100   14.727757     -17.740443      2.0066013      1.0138504      1.0027701    
+      7200   14.32011      -17.413392      1.5370313      1.0083102      1.0027701    
+      7300   14.153835     -17.154266      2.2823938      1.0138504      1.0027701    
+      7400   13.644555     -16.662895      2.1522299      1.0083102      1.0083102    
+      7500   14.14831      -17.129791      1.5888858      1.0138504      1.0027701    
+      7600   13.625238     -16.591406      1.4121129      1.0138504      1.0027701    
+      7700   13.471137     -16.441146      1.3192621      1.0193906      1.0083102    
+      7800   13.262113     -16.221083      1.516185       1.0083102      1.0027701    
+      7900   13.146175     -16.128839      1.6154309      1.0193906      1.0027701    
+      8000   13.030735     -15.972746      1.5756469      1.0083102      1.0027701    
+      8100   12.742337     -15.790849      1.5660957      1.0138504      1.0027701    
+      8200   13.111618     -16.038849      1.4662027      1.0027701      1.0083102    
+      8300   12.847359     -15.82086       1.9249118      1.0138504      1.0027701    
+      8400   13.136509     -16.066829      1.6715045      1.0138504      1.0027701    
+      8500   12.929796     -15.955279      1.1388437      1.0083102      1.0027701    
+      8600   13.000263     -15.983556      1.5854841      1.0083102      1.0027701    
+      8700   12.524346     -15.443794      1.8406232      1.0083102      1.0027701    
+      8800   12.718004     -15.691429      1.4077935      1.0193906      1.0027701    
+      8900   12.98278      -15.92931       1.5950893      1.0083102      1.0027701    
+      9000   12.444974     -15.506365      1.6085567      1.0249307      1.0027701    
+      9100   12.5341       -15.471682      1.6458191      1.0027701      1.0027701    
+      9200   12.411742     -15.374927      1.7423964      1.0027701      1.0027701    
+      9300   12.613        -15.543866      1.6002664      1.0027701      1.0027701    
+      9400   12.315079     -15.231839      1.7207652      1.0138504      1.0027701    
+      9500   12.49493      -15.406632      1.5330057      1.0138504      1.0027701    
+      9600   12.332602     -15.240282      1.2401605      1.0027701      1.0027701    
+      9700   11.894396     -14.794216      1.4072165      1.0083102      1.0027701    
+      9800   12.140847     -15.113816      1.6174151      1.0027701      1.0083102    
+      9900   12.326936     -15.241095      1.2077951      1.0083102      1.0027701    
+     10000   12.212835     -15.106252      1.2704949      1.0083102      1.0027701    
+Loop time of 0.177325 on 2 procs for 10000 steps with 361 atoms
+
+Performance: 4872405.392 tau/day, 56393.581 timesteps/s, 20.358 Matom-step/s
+96.7% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.082172   | 0.083041   | 0.08391    |   0.3 | 46.83
+Neigh   | 0.025221   | 0.025625   | 0.026029   |   0.3 | 14.45
+Comm    | 0.022461   | 0.026564   | 0.030666   |   2.5 | 14.98
+Output  | 0.00084416 | 0.00098787 | 0.0011316  |   0.0 |  0.56
+Modify  | 0.024707   | 0.025096   | 0.025485   |   0.2 | 14.15
+Other   |            | 0.01601    |            |       |  9.03
+
+Nlocal:          180.5 ave         181 max         180 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:             38 ave          44 max          32 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         1018.5 ave        1032 max        1005 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 2037
+Ave neighs/atom = 5.6426593
+Neighbor list builds = 987
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.g++.4

@@ -0,0 +1,213 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 2d circle of particles inside a box with LJ walls
+
+variable        b index 0
+
+variable        x index 50
+variable        y index 20
+variable        d index 20
+variable        v index 5
+variable        w index 2
+
+units           lj
+dimension       2
+atom_style      atomic
+boundary        f f p
+
+lattice         hex 0.85
+Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
+region          box block 0 $x 0 $y -0.5 0.5
+region          box block 0 50 0 $y -0.5 0.5
+region          box block 0 50 0 20 -0.5 0.5
+create_box      1 box
+Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  2 by 2 by 1 MPI processor grid
+region          circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region          circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms    1 region circle
+Created 361 atoms
+  using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
+  create_atoms CPU = 0.000 seconds
+mass            1 1.0
+
+velocity        all create 0.5 87287 loop geom
+velocity        all set $v $w 0 sum yes
+velocity        all set 5 $w 0 sum yes
+velocity        all set 5 2 0 sum yes
+
+pair_style      lj/cut 2.5
+pair_coeff      1 1 10.0 1.0 2.5
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+
+fix             1 all nve
+
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style      tiled
+fix             10 all balance 50 0.9 rcb
+
+#compute         1 all property/atom proc
+#variable        p atom c_1%10
+#dump            2 all custom 50 tmp.dump id v_p x y z
+
+#dump            3 all image 50 image.*.jpg v_p type #                adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable        colors string #                "red green blue yellow white #                purple pink orange lime gray"
+#dump_modify     3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style    custom step temp epair press f_10[3] f_10
+thermo          100
+timestep        0.001
+
+run             10000
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 42 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.048 | 3.06 Mbytes
+   Step          Temp          E_pair         Press         f_10[3]          f_10     
+         0   25.701528     -29.143179     -1.2407285      3.2354571      1.0526316    
+       100   25.842512     -29.285247      0.26525204     1.0526316      1.0083102    
+       200   26.307268     -29.748808      1.8402984      1.0526316      1.0083102    
+       300   26.746717     -30.187064      3.3160966      1.0526316      1.0083102    
+       400   26.877952     -30.317954      5.3251792      1.0526316      1.0083102    
+       500   26.266471     -29.708192      7.9166641      1.0526316      1.0304709    
+       600   26.005495     -29.448014      9.4696736      1.0526316      1.0083102    
+       700   26.321835     -29.763442      8.7529756      1.0526316      1.0193906    
+       800   26.677822     -30.118375      4.840886       1.0526316      1.0083102    
+       900   26.708823     -30.149264      2.8898542      1.0526316      1.0193906    
+      1000   26.373337     -29.814704      1.6422658      1.0526316      1.0083102    
+      1100   25.893585     -29.335362      0.97146057     1.0526316      1.0083102    
+      1200   25.710916     -29.147328      0.80754847     1.0526316      1.0193906    
+      1300   25.76291      -29.201881      0.88170364     1.0858726      1.0193906    
+      1400   26.080337     -29.52159       1.2169926      1.0526316      1.0083102    
+      1500   26.473221     -29.914282      2.3873969      1.0969529      1.0304709    
+      1600   26.738055     -30.178413      4.1057361      1.0526316      1.0083102    
+      1700   26.589182     -30.030057      6.6930875      1.0526316      1.0193906    
+      1800   26.122828     -29.565007      8.897304       1.0526316      1.0083102    
+      1900   26.16025      -29.602425      8.4722268      1.0969529      1.0083102    
+      2000   26.510754     -29.951778      6.6913672      1.0969529      1.0083102    
+      2100   26.732291     -30.172707      4.1328654      1.0526316      1.0304709    
+      2200   26.479423     -29.92049       2.3106996      1.0526316      1.0083102    
+      2300   26.058035     -29.500247      1.2582222      1.0526316      1.0193906    
+      2400   25.732051     -29.175166      0.54231521     1.0526316      1.0304709    
+      2500   25.733864     -29.176523      0.66714018     1.0526316      1.0083102    
+      2600   25.990734     -29.433139      1.2035223      1.0526316      1.0083102    
+      2700   26.383788     -29.82468       2.162696       1.0526316      1.0083102    
+      2800   26.679604     -30.120134      3.6992506      1.0526316      1.0304709    
+      2900   26.600714     -30.041505      5.7237864      1.0526316      1.0083102    
+      3000   26.250766     -29.692594      7.9725502      1.0526316      1.0083102    
+      3100   26.121363     -29.563584      8.9373309      1.0526316      1.0083102    
+      3200   26.477192     -29.918373      7.1092175      1.0526316      1.0083102    
+      3300   26.689536     -30.129977      4.5776139      1.0969529      1.0304709    
+      3400   26.586629     -30.026764      2.7417726      1.0969529      1.0083102    
+      3500   26.220686     -29.659572      1.6498578      1.0969529      1.0083102    
+      3600   25.866231     -29.300814      1.1210814      1.0526316      1.0304709    
+      3700   25.659205     -29.142497      0.88115023     1.0526316      1.0083102    
+      3800   25.68947      -29.145676      1.4621172      1.0969529      1.0304709    
+      3900   25.842813     -29.305171      2.6326543      1.0969529      1.0083102    
+      4000   25.919278     -29.470226      4.5283838      1.0969529      1.0083102    
+      4100   24.903798     -28.514051      8.027658       1.0526316      1.0083102    
+      4200   23.423542     -27.070178      11.619766      1.0858726      1.0193906    
+      4300   22.043492     -25.928725      13.445594      1.0858726      1.0083102    
+      4400   22.154748     -25.970203      12.572064      1.0415512      1.0083102    
+      4500   23.469652     -27.084691      9.6953414      1.0415512      1.0193906    
+      4600   23.645224     -27.247805      6.5087935      1.0526316      1.0083102    
+      4700   23.449403     -26.921826      3.8388213      1.0415512      1.0193906    
+      4800   22.978713     -26.375077      2.2105686      1.0304709      1.0193906    
+      4900   22.547461     -25.880668      1.6287577      1.0415512      1.0193906    
+      5000   22.34432      -25.632296      1.3146711      1.0415512      1.0083102    
+      5100   21.859416     -25.132381      1.4466766      1.0193906      1.0304709    
+      5200   21.854255     -25.131546      1.6303448      1.0193906      1.0083102    
+      5300   21.425171     -24.876722      2.6133634      1.0193906      1.0193906    
+      5400   19.687643     -23.234478      5.4446821      1.0193906      1.0193906    
+      5500   18.102224     -21.98985       7.8007647      1.0193906      1.0083102    
+      5600   17.402396     -21.218157      8.8854058      1.0193906      1.0083102    
+      5700   17.49995      -21.430274      8.8193838      1.0193906      1.0083102    
+      5800   18.012839     -21.490423      8.2097596      1.0083102      1.0083102    
+      5900   17.565818     -21.169657      7.3645466      1.0304709      1.0083102    
+      6000   17.00239      -20.455416      8.0176192      1.0304709      1.0193906    
+      6100   17.527455     -20.899259      6.0280748      1.0193906      1.0083102    
+      6200   17.068393     -20.522944      5.4664014      1.0083102      1.0083102    
+      6300   16.424576     -19.675908      5.13206        1.0083102      1.0193906    
+      6400   16.18682      -19.428005      4.2994462      1.0083102      1.0083102    
+      6500   15.692498     -18.890361      3.8912337      1.0193906      1.0083102    
+      6600   15.543565     -18.808306      3.4752832      1.0637119      1.0083102    
+      6700   15.657432     -18.758221      2.9143187      1.0415512      1.0083102    
+      6800   15.730059     -18.834511      2.1741976      1.0193906      1.0083102    
+      6900   14.954711     -18.033715      2.4588698      1.0415512      1.0083102    
+      7000   15.332203     -18.367577      2.1869698      1.0415512      1.0193906    
+      7100   14.54279      -17.554326      2.1617263      1.0304709      1.0193906    
+      7200   14.485747     -17.494113      1.362177       1.0193906      1.0193906    
+      7300   14.266906     -17.269915      1.6961885      1.0193906      1.0083102    
+      7400   13.635947     -16.654801      2.1133026      1.0193906      1.0193906    
+      7500   14.029933     -17.022405      1.6716246      1.0193906      1.0083102    
+      7600   14.119782     -17.107927      1.516669       1.0304709      1.0083102    
+      7700   14.0984       -17.079131      1.6226374      1.0193906      1.0193906    
+      7800   13.895083     -16.873848      1.6965546      1.0083102      1.0193906    
+      7900   13.55953      -16.536866      1.9893454      1.0193906      1.0083102    
+      8000   13.649101     -16.633977      1.4873767      1.0526316      1.0083102    
+      8100   13.534848     -16.5239        1.5030254      1.0304709      1.0083102    
+      8200   13.039311     -16.021896      1.9003186      1.0083102      1.0083102    
+      8300   13.212394     -16.15257       1.6325076      1.0304709      1.0083102    
+      8400   12.719582     -15.761108      1.7061831      1.0193906      1.0193906    
+      8500   12.954096     -15.962673      1.2631089      1.0193906      1.0193906    
+      8600   12.583443     -15.65611       1.3899368      1.0083102      1.0083102    
+      8700   12.678764     -15.710348      1.0530056      1.0304709      1.0083102    
+      8800   12.740618     -15.660427      1.5864512      1.0193906      1.0083102    
+      8900   12.249135     -15.232792      1.624414       1.0304709      1.0193906    
+      9000   12.500318     -15.426035      1.1440223      1.0193906      1.0083102    
+      9100   12.322373     -15.221333      1.5141173      1.0193906      1.0083102    
+      9200   12.259837     -15.16384       1.4848297      1.0193906      1.0083102    
+      9300   11.928997     -14.955513      1.3933259      1.0193906      1.0083102    
+      9400   12.08076      -14.972026      1.6436388      1.0415512      1.0083102    
+      9500   12.059618     -14.952921      1.6617096      1.0083102      1.0304709    
+      9600   11.840796     -14.759488      1.6735572      1.0304709      1.0083102    
+      9700   11.781829     -14.678411      1.6633417      1.0083102      1.0083102    
+      9800   11.947375     -14.931443      1.6695696      1.0083102      1.0193906    
+      9900   12.031986     -14.904841      0.97065132     1.0193906      1.0083102    
+     10000   11.564772     -14.48025       1.627038       1.0304709      1.0083102    
+Loop time of 0.161375 on 4 procs for 10000 steps with 361 atoms
+
+Performance: 5353997.284 tau/day, 61967.561 timesteps/s, 22.370 Matom-step/s
+86.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.04238    | 0.045072   | 0.04897    |   1.3 | 27.93
+Neigh   | 0.01265    | 0.013679   | 0.014709   |   0.6 |  8.48
+Comm    | 0.043614   | 0.054438   | 0.062719   |   3.0 | 33.73
+Output  | 0.00097457 | 0.0010711  | 0.0012879  |   0.4 |  0.66
+Modify  | 0.022286   | 0.022773   | 0.023314   |   0.3 | 14.11
+Other   |            | 0.02434    |            |       | 15.08
+
+Nlocal:          90.25 ave          91 max          89 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:          42.75 ave          70 max          26 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+Neighs:          492.5 ave         588 max         427 min
+Histogram: 1 0 0 2 0 0 0 0 0 1
+
+Total # of neighbors = 1970
+Ave neighs/atom = 5.4570637
+Neighbor list builds = 1087
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.group.dynamic.g++.2

@@ -0,0 +1,116 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+variable        factor index 1.0
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
+balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+ rebalancing time: 0.001 seconds
+  iteration count = 1
+  group weights: fast=1 slow=1
+  initial/final maximal load/proc = 2000 2000
+  initial/final imbalance factor  = 1 1
+  x cuts: 0 0.5 1
+  y cuts: 0 1
+  z cuts: 0 1
+fix             0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor}
+fix             0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.434 | 4.625 | 4.816 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
+       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
+       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
+       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
+Loop time of 0.925475 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 116696.804 tau/day, 270.131 timesteps/s, 1.081 Matom-step/s
+99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.49759    | 0.59065    | 0.68371    |  12.1 | 63.82
+Neigh   | 0.20391    | 0.21106    | 0.21821    |   1.6 | 22.81
+Comm    | 0.016226   | 0.11642    | 0.21661    |  29.4 | 12.58
+Output  | 0.00014767 | 0.00016136 | 0.00017504 |   0.0 |  0.02
+Modify  | 0.0049562  | 0.0049875  | 0.0050188  |   0.0 |  0.54
+Other   |            | 0.002194   |            |       |  0.24
+
+Nlocal:           2000 ave        2000 max        2000 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+Nghost:          10441 ave       10457 max       10425 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298332 ave      349156 max      247508 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596664
+Ave neighs/atom = 149.166
+Neighbor list builds = 25
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.group.dynamic.g++.4

@@ -0,0 +1,116 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+variable        factor index 1.0
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
+balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+ rebalancing time: 0.000 seconds
+  iteration count = 2
+  group weights: fast=1 slow=1
+  initial/final maximal load/proc = 1200 1200
+  initial/final imbalance factor  = 1.2 1.2
+  x cuts: 0 0.25 0.5 0.6875 1
+  y cuts: 0 1
+  z cuts: 0 1
+fix             0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor}
+fix             0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.567 | 3.949 | 4.33 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778      4738.2137    
+       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606      4738.2137    
+       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568      4738.2137    
+       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104      4738.2137    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
+Loop time of 0.805708 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 134043.547 tau/day, 310.286 timesteps/s, 1.241 Matom-step/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.14028    | 0.36957    | 0.61955    |  31.5 | 45.87
+Neigh   | 0.11839    | 0.13333    | 0.14552    |   3.2 | 16.55
+Comm    | 0.034173   | 0.29629    | 0.5404     |  37.3 | 36.77
+Output  | 0.00016223 | 0.00017113 | 0.00019287 |   0.0 |  0.02
+Modify  | 0.0041243  | 0.0042239  | 0.0043322  |   0.1 |  0.52
+Other   |            | 0.002124   |            |       |  0.26
+
+Nlocal:           1000 ave        1001 max         999 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Nghost:           8727 ave        8761 max        8674 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+Neighs:         149349 ave      260848 max       51191 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 597396
+Ave neighs/atom = 149.349
+Neighbor list builds = 25
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.group.static.g++.2

@@ -0,0 +1,160 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+variable        factor index 1.0
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+balance         1.0 shift x 5 1.1 # out unweighted.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+ rebalancing time: 0.001 seconds
+  iteration count = 1
+  initial/final maximal load/proc = 2000 2000
+  initial/final imbalance factor  = 1 1
+  x cuts: 0 0.5 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+balance         1.0 x uniform
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 0
+  initial/final maximal load/proc = 2000 2000
+  initial/final imbalance factor  = 1 1
+  x cuts: 0 0.5 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+variable        weight atom (type==1)*1.0+(type==2)*v_factor
+balance         1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 1
+  weight variable: weight
+  initial/final maximal load/proc = 2000 2000
+  initial/final imbalance factor  = 1 1
+  x cuts: 0 0.5 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+balance         1.0 x uniform
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 0
+  initial/final maximal load/proc = 2000 2000
+  initial/final imbalance factor  = 1 1
+  x cuts: 0 0.5 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
+balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 1
+  group weights: fast=1 slow=1
+  initial/final maximal load/proc = 2000 2000
+  initial/final imbalance factor  = 1 1
+  x cuts: 0 0.5 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -6.9453205      0             -5.4456955     -5.6812358    
+        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039    
+       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885    
+       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162    
+       200   0.536665      -6.2530113      0             -5.448215      -1.933468     
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847    
+Loop time of 1.07049 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 100888.200 tau/day, 233.537 timesteps/s, 934.150 katom-step/s
+99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.55726    | 0.68002    | 0.80278    |  14.9 | 63.52
+Neigh   | 0.21838    | 0.23004    | 0.2417     |   2.4 | 21.49
+Comm    | 0.01941    | 0.15387    | 0.28832    |  34.3 | 14.37
+Output  | 0.00017519 | 0.00021161 | 0.00024802 |   0.0 |  0.02
+Modify  | 0.0036966  | 0.0037375  | 0.0037784  |   0.1 |  0.35
+Other   |            | 0.002623   |            |       |  0.25
+
+Nlocal:           2000 ave        2051 max        1949 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10443 ave       10506 max       10380 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298332 ave      363449 max      233215 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596664
+Ave neighs/atom = 149.166
+Neighbor list builds = 24
+Dangerous builds = 0
+Total wall time: 0:00:01

examples/balance/log.3Nov23.balance.group.static.g++.4

@@ -0,0 +1,160 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+variable        factor index 1.0
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+balance         1.0 shift x 5 1.1 # out unweighted.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+ rebalancing time: 0.000 seconds
+  iteration count = 2
+  initial/final maximal load/proc = 1200 1200
+  initial/final imbalance factor  = 1.2 1.2
+  x cuts: 0 0.25 0.5 0.6875 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+balance         1.0 x uniform
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 0
+  initial/final maximal load/proc = 1200 1200
+  initial/final imbalance factor  = 1.2 1.2
+  x cuts: 0 0.25 0.5 0.75 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+variable        weight atom (type==1)*1.0+(type==2)*v_factor
+balance         1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 2
+  weight variable: weight
+  initial/final maximal load/proc = 1200 1200
+  initial/final imbalance factor  = 1.2 1.2
+  x cuts: 0 0.25 0.5 0.6875 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+balance         1.0 x uniform
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 0
+  initial/final maximal load/proc = 1200 1200
+  initial/final imbalance factor  = 1.2 1.2
+  x cuts: 0 0.25 0.5 0.75 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
+balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 2
+  group weights: fast=1 slow=1
+  initial/final maximal load/proc = 1200 1200
+  initial/final imbalance factor  = 1.2 1.2
+  x cuts: 0 0.25 0.5 0.6875 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.713 | 4.19 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -6.9453205      0             -5.4456955     -5.6812358    
+        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778    
+       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606    
+       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568    
+       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995    
+Loop time of 0.927365 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 116459.057 tau/day, 269.581 timesteps/s, 1.078 Matom-step/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.24625    | 0.41858    | 0.73449    |  30.7 | 45.14
+Neigh   | 0.10809    | 0.14016    | 0.16724    |   6.7 | 15.11
+Comm    | 0.025406   | 0.36335    | 0.55279    |  34.1 | 39.18
+Output  | 0.00017675 | 0.00019894 | 0.00022697 |   0.0 |  0.02
+Modify  | 0.0016956  | 0.0023554  | 0.0031138  |   1.1 |  0.25
+Other   |            | 0.002723   |            |       |  0.29
+
+Nlocal:           1000 ave        1263 max         712 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost:         8711.5 ave        9045 max        8325 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:         149325 ave      275165 max       77227 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 597299
+Ave neighs/atom = 149.32475
+Neighbor list builds = 23
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/balance/log.3Nov23.balance.kspace.g++.2

@@ -0,0 +1,120 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+#atom_style     charge
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+#set type 1:2    charge 0.0
+
+velocity        all create 1.0 87287
+
+pair_style      lj/long/coul/long long off 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+kspace_style    pppm/disp 1.0e-4
+kspace_modify   gewald/disp 0.1
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+fix             0 all balance 20 1.0 shift x 5 1.0                 weight group 2 fast 1.0 slow 2.0 weight time 0.66
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             500
+PPPMDisp initialization ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+  Dispersion G vector (1/distance)= 0.1
+  Dispersion grid = 2 2 2
+  Dispersion stencil order = 5
+  Dispersion estimated absolute RMS force accuracy = 1.0125082
+  Dispersion estimated relative force accuracy = 1.0125082
+  using double precision FFTW3
+  3d grid and FFT values/proc = 294 4
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/long/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.847 | 5.016 | 5.184 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1              52.148338      0              53.647963      94.09503       4738.2137    
+        50   17.747599      42.836975      0              69.451719      143.44398      4738.2137    
+       100   9.0390947      49.78615       0              63.341402      117.79296      4738.2137    
+       150   13.456072      47.810527      0              67.989589      140.52068      4738.2137    
+       200   11.358932      52.542448      0              69.576586      142.87196      4738.2137    
+       250   13.204593      48.601438      0              68.403376      134.97484      4738.2137    
+       300   12.062011      50.642183      0              68.730677      133.27085      4738.2137    
+       350   14.102561      50.203717      0              71.35227       143.56297      4738.2137    
+       400   12.040871      50.230441      0              68.287232      132.11937      4738.2137    
+       450   13.381968      51.111601      0              71.179535      144.53303      4738.2137    
+       500   12.899157      50.248902      0              69.5928        136.59639      4738.2137    
+Loop time of 3.74212 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 57721.346 tau/day, 133.614 timesteps/s, 534.457 katom-step/s
+99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.6146     | 1.7284     | 1.8423     |   8.7 | 46.19
+Kspace  | 0.56305    | 0.61569    | 0.66833    |   6.7 | 16.45
+Neigh   | 1.2338     | 1.3029     | 1.372      |   6.1 | 34.82
+Comm    | 0.059727   | 0.067883   | 0.076039   |   3.1 |  1.81
+Output  | 0.00031007 | 0.00033894 | 0.0003678  |   0.0 |  0.01
+Modify  | 0.020232   | 0.020653   | 0.021073   |   0.3 |  0.55
+Other   |            | 0.006259   |            |       |  0.17
+
+Nlocal:           2000 ave        2314 max        1686 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:           9546 ave        9663 max        9429 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         254558 ave      277593 max      231523 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 509116
+Ave neighs/atom = 127.279
+Neighbor list builds = 124
+Dangerous builds = 97
+Total wall time: 0:00:03

examples/balance/log.3Nov23.balance.kspace.g++.4

@@ -0,0 +1,120 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+#atom_style     charge
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+#set type 1:2    charge 0.0
+
+velocity        all create 1.0 87287
+
+pair_style      lj/long/coul/long long off 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+kspace_style    pppm/disp 1.0e-4
+kspace_modify   gewald/disp 0.1
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+fix             0 all balance 20 1.0 shift x 5 1.0                 weight group 2 fast 1.0 slow 2.0 weight time 0.66
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             500
+PPPMDisp initialization ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+  Dispersion G vector (1/distance)= 0.1
+  Dispersion grid = 2 2 2
+  Dispersion stencil order = 5
+  Dispersion estimated absolute RMS force accuracy = 1.0125082
+  Dispersion estimated relative force accuracy = 1.0125082
+  using double precision FFTW3
+  3d grid and FFT values/proc = 294 4
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/long/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.293 | 4.424 | 4.655 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1              52.148338      0              53.647963      94.09503       4738.2137    
+        50   17.850656      42.620113      0              69.389403      142.80556      4738.2137    
+       100   9.4607189      49.700118      0              63.887649      117.51739      4738.2137    
+       150   13.992056      47.731988      0              68.714825      140.56926      4738.2137    
+       200   11.617635      52.509395      0              69.931491      142.6933       4738.2137    
+       250   13.536262      48.330072      0              68.629389      133.91619      4738.2137    
+       300   12.620066      50.328874      0              69.25424       132.46908      4738.2137    
+       350   14.514428      50.102816      0              71.869016      143.37224      4738.2137    
+       400   12.348652      49.810405      0              68.328752      130.3274       4738.2137    
+       450   13.800185      50.987433      0              71.682536      144.38181      4738.2137    
+       500   13.255019      50.64398       0              70.521538      138.24387      4738.2137    
+Loop time of 3.81152 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 56670.269 tau/day, 131.181 timesteps/s, 524.725 katom-step/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.55832    | 1.1319     | 1.6826     |  48.2 | 29.70
+Kspace  | 0.40554    | 1.6212     | 2.7162     |  80.5 | 42.53
+Neigh   | 0.25726    | 0.85075    | 1.6088     |  63.7 | 22.32
+Comm    | 0.079895   | 0.17554    | 0.24986    |  17.5 |  4.61
+Output  | 0.00035922 | 0.00041828 | 0.00044719 |   0.0 |  0.01
+Modify  | 0.02199    | 0.024073   | 0.026861   |   1.3 |  0.63
+Other   |            | 0.007582   |            |       |  0.20
+
+Nlocal:           1000 ave        1995 max         227 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:           7601 ave        9326 max        5900 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:         127284 ave      212972 max       45553 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 509136
+Ave neighs/atom = 127.284
+Neighbor list builds = 124
+Dangerous builds = 97
+Total wall time: 0:00:03

examples/balance/log.3Nov23.balance.neigh.dynamic.g++.2

@@ -0,0 +1,235 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.8 weight store WEIGHT
+compute         p all property/atom d_WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
+
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mp4 c_p type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
+
+thermo          50
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
+Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.75 | 4.941 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
+       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
+       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
+       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
+       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873      4738.2137    
+       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976      4738.2137    
+       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248       4738.2137    
+       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747      4738.2137    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
+Loop time of 2.06018 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 104845.132 tau/day, 242.697 timesteps/s, 970.788 katom-step/s
+99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2219     | 1.3634     | 1.505      |  12.1 | 66.18
+Neigh   | 0.49695    | 0.4983     | 0.49965    |   0.2 | 24.19
+Comm    | 0.041095   | 0.18389    | 0.32669    |  33.3 |  8.93
+Output  | 0.00032321 | 0.00035487 | 0.00038653 |   0.0 |  0.02
+Modify  | 0.0084967  | 0.0087312  | 0.0089658  |   0.3 |  0.42
+Other   |            | 0.005469   |            |       |  0.27
+
+Nlocal:           2000 ave        2056 max        1944 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:        10457.5 ave       10508 max       10407 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298070 ave      333007 max      263132 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596139
+Ave neighs/atom = 149.03475
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
+       550   0.54137926    -6.2592773      0             -5.4474115     -1.9770236      4738.2137    
+       600   0.54022886    -6.2573307      0             -5.44719       -1.9619637      4738.2137    
+       650   0.54709009    -6.2678862      0             -5.4474562     -1.9958342      4738.2137    
+       700   0.54590044    -6.2656903      0             -5.4470444     -1.9957108      4738.2137    
+       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523      4738.2137    
+       800   0.5520987     -6.2739184      0             -5.4459774     -2.0084991      4738.2137    
+       850   0.54963958    -6.2702473      0             -5.445994      -1.9740031      4738.2137    
+       900   0.54390586    -6.2615476      0             -5.4458927     -1.9400871      4738.2137    
+       950   0.54741732    -6.2665755      0             -5.4456548     -1.9466417      4738.2137    
+      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
+Loop time of 2.04735 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 105502.372 tau/day, 244.218 timesteps/s, 976.874 katom-step/s
+99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2217     | 1.3603     | 1.4989     |  11.9 | 66.44
+Neigh   | 0.49705    | 0.49793    | 0.49882    |   0.1 | 24.32
+Comm    | 0.036988   | 0.17466    | 0.31233    |  32.9 |  8.53
+Output  | 0.00031921 | 0.00035316 | 0.00038711 |   0.0 |  0.02
+Modify  | 0.0084606  | 0.0086808  | 0.0089009  |   0.2 |  0.42
+Other   |            | 0.005397   |            |       |  0.26
+
+Nlocal:           2000 ave        2049 max        1951 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10389 ave       10436 max       10342 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         300836 ave      335987 max      265684 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 601671
+Ave neighs/atom = 150.41775
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
+      1050   0.54633412    -6.2656384      0             -5.4463421     -1.9012895      4738.2137    
+      1100   0.54325667    -6.2612166      0             -5.4465353     -1.8870463      4738.2137    
+      1150   0.55057583    -6.2719187      0             -5.4462614     -1.9575881      4738.2137    
+      1200   0.53728175    -6.251744       0             -5.4460228     -1.8124097      4738.2137    
+      1250   0.54077561    -6.2567544      0             -5.4457938     -1.8418134      4738.2137    
+      1300   0.54430333    -6.260995       0             -5.4447442     -1.856351       4738.2137    
+      1350   0.55097839    -6.2715909      0             -5.4453299     -1.9014337      4738.2137    
+      1400   0.53858139    -6.2526781      0             -5.445008      -1.7965773      4738.2137    
+      1450   0.5421844     -6.2574683      0             -5.444395      -1.7901189      4738.2137    
+      1500   0.54200617    -6.2571433      0             -5.4443373     -1.8000344      4738.2137    
+Loop time of 2.06014 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 104847.028 tau/day, 242.701 timesteps/s, 970.806 katom-step/s
+99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2169     | 1.3632     | 1.5094     |  12.5 | 66.17
+Neigh   | 0.49211    | 0.49613    | 0.50014    |   0.6 | 24.08
+Comm    | 0.03623    | 0.18643    | 0.33662    |  34.8 |  9.05
+Output  | 0.00030992 | 0.00034406 | 0.00037821 |   0.0 |  0.02
+Modify  | 0.0085349  | 0.0086823  | 0.0088298  |   0.2 |  0.42
+Other   |            | 0.005411   |            |       |  0.26
+
+Nlocal:           2000 ave        2034 max        1966 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10386 ave       10936 max        9836 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         302958 ave      337188 max      268729 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 605917
+Ave neighs/atom = 151.47925
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1500   0.54200617    -6.2571433      0             -5.4443373     -1.8000344      4738.2137    
+      1550   0.53713593    -6.2504069      0             -5.4449044     -1.764709       4738.2137    
+      1600   0.54679556    -6.2646482      0             -5.4446599     -1.8115775      4738.2137    
+      1650   0.53806577    -6.2519006      0             -5.4450037     -1.7409142      4738.2137    
+      1700   0.5347951     -6.2468962      0             -5.4449041     -1.7162331      4738.2137    
+      1750   0.53714568    -6.2506577      0             -5.4451406     -1.7340499      4738.2137    
+      1800   0.52749839    -6.2358664      0             -5.4448167     -1.6874961      4738.2137    
+      1850   0.54585956    -6.2629394      0             -5.4443547     -1.7758764      4738.2137    
+      1900   0.53010831    -6.2387561      0             -5.4437925     -1.6381825      4738.2137    
+      1950   0.54288557    -6.2583073      0             -5.4441826     -1.7368524      4738.2137    
+      2000   0.52765923    -6.2348572      0             -5.4435663     -1.5588839      4738.2137    
+Loop time of 2.11629 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 102065.604 tau/day, 236.263 timesteps/s, 945.052 katom-step/s
+99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2677     | 1.4112     | 1.5546     |  12.1 | 66.68
+Neigh   | 0.50555    | 0.50815    | 0.51076    |   0.4 | 24.01
+Comm    | 0.036017   | 0.18186    | 0.3277     |  34.2 |  8.59
+Output  | 0.00034146 | 0.00036996 | 0.00039846 |   0.0 |  0.02
+Modify  | 0.0089519  | 0.0090956  | 0.0092392  |   0.2 |  0.43
+Other   |            | 0.005624   |            |       |  0.27
+
+Nlocal:           2000 ave        2031 max        1969 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10334 ave       10921 max        9747 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         303988 ave      338808 max      269168 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 607976
+Ave neighs/atom = 151.994
+Neighbor list builds = 51
+Dangerous builds = 0
+
+Total wall time: 0:00:08

examples/balance/log.3Nov23.balance.neigh.dynamic.g++.4

@@ -0,0 +1,235 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.8 weight store WEIGHT
+compute         p all property/atom d_WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
+
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mp4 c_p type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
+
+thermo          50
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
+Per MPI rank memory allocation (min/avg/max) = 3.692 | 4.073 | 4.455 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778      4738.2137    
+       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606      4738.2137    
+       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568      4738.2137    
+       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104      4738.2137    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
+       300   0.5477618     -6.2678071      0             -5.4463698     -1.997842       4738.2137    
+       350   0.55600296    -6.2801497      0             -5.4463538     -2.0394056      4738.2137    
+       400   0.53241503    -6.2453665      0             -5.4469436     -1.878594       4738.2137    
+       450   0.5439158     -6.2623         0             -5.4466302     -1.9744161      4738.2137    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
+Loop time of 1.55023 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 139333.812 tau/day, 322.532 timesteps/s, 1.290 Matom-step/s
+98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.71992    | 0.87383    | 0.98696    |  11.0 | 56.37
+Neigh   | 0.21071    | 0.30874    | 0.44041    |  17.8 | 19.92
+Comm    | 0.32187    | 0.35451    | 0.38467    |   4.4 | 22.87
+Output  | 0.00037371 | 0.00042    | 0.00044758 |   0.0 |  0.03
+Modify  | 0.0049391  | 0.0063638  | 0.0082893  |   1.8 |  0.41
+Other   |            | 0.006361   |            |       |  0.41
+
+Nlocal:           1000 ave        1549 max         605 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:           8755 ave        9851 max        8071 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         149308 ave      164554 max      128538 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 597231
+Ave neighs/atom = 149.30775
+Neighbor list builds = 50
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
+       550   0.53879347    -6.2554274      0             -5.4474393     -1.9756834      4738.2137    
+       600   0.54275982    -6.2616799      0             -5.4477437     -1.9939993      4738.2137    
+       650   0.54526651    -6.265098       0             -5.4474027     -2.0303672      4738.2137    
+       700   0.54369381    -6.263201       0             -5.4478642     -1.9921967      4738.2137    
+       750   0.54452777    -6.2640839      0             -5.4474964     -1.9658675      4738.2137    
+       800   0.55061744    -6.2725556      0             -5.4468359     -2.0100922      4738.2137    
+       850   0.55371614    -6.2763992      0             -5.4460326     -2.0065329      4738.2137    
+       900   0.54756622    -6.2668303      0             -5.4456863     -1.9796122      4738.2137    
+       950   0.54791593    -6.2673161      0             -5.4456477     -1.9598278      4738.2137    
+      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466      4738.2137    
+Loop time of 1.67278 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 129126.174 tau/day, 298.903 timesteps/s, 1.196 Matom-step/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.84049    | 0.96125    | 1.0434     |   8.0 | 57.46
+Neigh   | 0.23438    | 0.35614    | 0.5167     |  20.4 | 21.29
+Comm    | 0.28073    | 0.34108    | 0.41025    |   9.1 | 20.39
+Output  | 0.00039366 | 0.00043302 | 0.00046464 |   0.0 |  0.03
+Modify  | 0.0050479  | 0.006849   | 0.0091921  |   2.2 |  0.41
+Other   |            | 0.007028   |            |       |  0.42
+
+Nlocal:           1000 ave        1569 max         595 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:        8715.25 ave        9779 max        8018 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         150170 ave      163282 max      132114 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 600678
+Ave neighs/atom = 150.1695
+Neighbor list builds = 53
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466      4738.2137    
+      1050   0.54629742    -6.2657526      0             -5.4465113     -1.945821       4738.2137    
+      1100   0.55427881    -6.2781733      0             -5.446963      -2.0021027      4738.2137    
+      1150   0.54730654    -6.267257       0             -5.4465025     -1.9420678      4738.2137    
+      1200   0.5388281     -6.2547963      0             -5.4467562     -1.890178       4738.2137    
+      1250   0.54848768    -6.2694237      0             -5.4468979     -1.9636797      4738.2137    
+      1300   0.54134321    -6.2590728      0             -5.447261      -1.9170271      4738.2137    
+      1350   0.53564389    -6.2501521      0             -5.4468871     -1.8642306      4738.2137    
+      1400   0.53726924    -6.2518379      0             -5.4461355     -1.8544028      4738.2137    
+      1450   0.54525935    -6.2632653      0             -5.4455808     -1.9072158      4738.2137    
+      1500   0.54223346    -6.2591057      0             -5.4459588     -1.8866985      4738.2137    
+Loop time of 1.66639 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 129621.198 tau/day, 300.049 timesteps/s, 1.200 Matom-step/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.8486     | 0.96611    | 1.1004     |   9.8 | 57.98
+Neigh   | 0.22624    | 0.34016    | 0.49564    |  19.9 | 20.41
+Comm    | 0.3065     | 0.34614    | 0.41937    |   7.4 | 20.77
+Output  | 0.00040364 | 0.00043928 | 0.00051275 |   0.0 |  0.03
+Modify  | 0.0049921  | 0.0067008  | 0.008971   |   2.1 |  0.40
+Other   |            | 0.00684    |            |       |  0.41
+
+Nlocal:           1000 ave        1543 max         605 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:         8704.5 ave        9803 max        7983 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         150494 ave      166334 max      129306 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 601974
+Ave neighs/atom = 150.4935
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1500   0.54223346    -6.2591057      0             -5.4459588     -1.8866985      4738.2137    
+      1550   0.55327018    -6.2750126      0             -5.4453148     -1.9506585      4738.2137    
+      1600   0.54419004    -6.2612622      0             -5.4451812     -1.8559437      4738.2137    
+      1650   0.54710034    -6.2661938      0             -5.4457484     -1.8882763      4738.2137    
+      1700   0.53665691    -6.2504958      0             -5.4457117     -1.8068009      4738.2137    
+      1750   0.5486471     -6.2681127      0             -5.4453478     -1.8662656      4738.2137    
+      1800   0.54476222    -6.2615086      0             -5.4445695     -1.8352838      4738.2137    
+      1850   0.54143048    -6.2555517      0             -5.443609      -1.8005726      4738.2137    
+      1900   0.53992511    -6.254136       0             -5.4444508     -1.7768715      4738.2137    
+      1950   0.54665895    -6.2640958      0             -5.4443124     -1.7946993      4738.2137    
+      2000   0.5455751     -6.2625337      0             -5.4443756     -1.8072242      4738.2137    
+Loop time of 1.69092 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 127741.463 tau/day, 295.698 timesteps/s, 1.183 Matom-step/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.85108    | 0.9612     | 1.0789     |   9.0 | 56.85
+Neigh   | 0.2452     | 0.37468    | 0.5456     |  20.7 | 22.16
+Comm    | 0.27839    | 0.34103    | 0.42333    |   9.0 | 20.17
+Output  | 0.00038835 | 0.00042678 | 0.00046578 |   0.0 |  0.03
+Modify  | 0.0049259  | 0.0067032  | 0.0090783  |   2.2 |  0.40
+Other   |            | 0.006874   |            |       |  0.41
+
+Nlocal:           1000 ave        1539 max         607 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:           8677 ave        9837 max        7981 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+Neighs:         151655 ave      168263 max      129443 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 606619
+Ave neighs/atom = 151.65475
+Neighbor list builds = 56
+Dangerous builds = 0
+
+Total wall time: 0:00:06

examples/balance/log.3Nov23.balance.neigh.rcb.g++.2

@@ -0,0 +1,146 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+comm_style      tiled
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
+compute         p all property/atom d_WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
+
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
+Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
+       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
+       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
+       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
+Loop time of 0.963489 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 112092.660 tau/day, 259.474 timesteps/s, 1.038 Matom-step/s
+97.7% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.64566    | 0.66162    | 0.67758    |   2.0 | 68.67
+Neigh   | 0.23969    | 0.24019    | 0.24069    |   0.1 | 24.93
+Comm    | 0.037375   | 0.052867   | 0.068358   |   6.7 |  5.49
+Output  | 0.0001635  | 0.00017861 | 0.00019372 |   0.0 |  0.02
+Modify  | 0.0055964  | 0.0056409  | 0.0056853  |   0.1 |  0.59
+Other   |            | 0.002991   |            |       |  0.31
+
+Nlocal:           2000 ave        2000 max        2000 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+Nghost:        10412.5 ave       10414 max       10411 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298332 ave      299797 max      296867 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596664
+Ave neighs/atom = 149.166
+Neighbor list builds = 25
+Dangerous builds = 0
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.932 | 4.933 | 4.933 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
+       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873      4738.2137    
+       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976      4738.2137    
+       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248       4738.2137    
+       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747      4738.2137    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
+Loop time of 0.986357 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 109493.776 tau/day, 253.458 timesteps/s, 1.014 Matom-step/s
+99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.68342    | 0.68352    | 0.68362    |   0.0 | 69.30
+Neigh   | 0.25726    | 0.25795    | 0.25864    |   0.1 | 26.15
+Comm    | 0.035415   | 0.036212   | 0.037009   |   0.4 |  3.67
+Output  | 0.00016727 | 0.00018288 | 0.00019849 |   0.0 |  0.02
+Modify  | 0.0054242  | 0.005429   | 0.0054338  |   0.0 |  0.55
+Other   |            | 0.003066   |            |       |  0.31
+
+Nlocal:           2000 ave        2000 max        2000 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+Nghost:        10466.5 ave       10470 max       10463 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298070 ave      349236 max      246903 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596139
+Ave neighs/atom = 149.03475
+Neighbor list builds = 26
+Dangerous builds = 0
+
+Total wall time: 0:00:02

examples/balance/log.3Nov23.balance.neigh.rcb.g++.4

@@ -0,0 +1,146 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+comm_style      tiled
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+fix             0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
+compute         p all property/atom d_WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
+
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
+Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.917 | 3.922 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778      4738.2137    
+       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606      4738.2137    
+       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568      4738.2137    
+       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104      4738.2137    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
+Loop time of 0.645151 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 167402.554 tau/day, 387.506 timesteps/s, 1.550 Matom-step/s
+91.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.3352     | 0.38659    | 0.42758    |   6.0 | 59.92
+Neigh   | 0.13107    | 0.13776    | 0.14056    |   1.0 | 21.35
+Comm    | 0.063456   | 0.11053    | 0.16553    |  12.0 | 17.13
+Output  | 0.00016405 | 0.0001788  | 0.00020664 |   0.0 |  0.03
+Modify  | 0.0040404  | 0.0040928  | 0.0041638  |   0.1 |  0.63
+Other   |            | 0.005999   |            |       |  0.93
+
+Nlocal:           1000 ave        1005 max         996 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:           7674 ave        7679 max        7670 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Neighs:         149349 ave      149991 max      147960 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+
+Total # of neighbors = 597396
+Ave neighs/atom = 149.349
+Neighbor list builds = 25
+Dangerous builds = 0
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.924 | 4.007 | 4.081 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
+       300   0.5477618     -6.2678071      0             -5.4463698     -1.997842       4738.2137    
+       350   0.55600296    -6.2801497      0             -5.4463538     -2.0394056      4738.2137    
+       400   0.53241503    -6.2453665      0             -5.4469436     -1.878594       4738.2137    
+       450   0.5439158     -6.2623         0             -5.4466302     -1.9744161      4738.2137    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
+Loop time of 0.747007 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 144577.053 tau/day, 334.669 timesteps/s, 1.339 Matom-step/s
+92.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.42386    | 0.45917    | 0.50489    |   4.3 | 61.47
+Neigh   | 0.1603     | 0.16404    | 0.17229    |   1.2 | 21.96
+Comm    | 0.062076   | 0.11618    | 0.1553     |  10.0 | 15.55
+Output  | 0.00016524 | 0.00018611 | 0.00022092 |   0.0 |  0.02
+Modify  | 0.0041562  | 0.0042306  | 0.0043824  |   0.1 |  0.57
+Other   |            | 0.003202   |            |       |  0.43
+
+Nlocal:           1000 ave        1005 max         994 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost:        7675.75 ave        7703 max        7648 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Neighs:         149308 ave      173909 max      124842 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 597231
+Ave neighs/atom = 149.30775
+Neighbor list builds = 25
+Dangerous builds = 0
+
+Total wall time: 0:00:01

examples/balance/log.3Nov23.balance.neigh.static.g++.2

@@ -0,0 +1,229 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+variable        factor index 1.0
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+balance         1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
+ rebalancing time: 0.001 seconds
+  iteration count = 1
+  neighbor weight factor: 0.8
+  initial/final maximal load/proc = 2000 2000
+  initial/final imbalance factor  = 1 1
+  x cuts: 0 0.5 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             250 post no
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -6.9453205      0             -5.4456955     -5.6812358    
+        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039    
+       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885    
+       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162    
+       200   0.536665      -6.2530113      0             -5.448215      -1.933468     
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847    
+Loop time of 1.05477 on 2 procs for 250 steps with 4000 atoms
+
+balance         1.0 shift x 10 1.0 weight neigh 0.8
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  neighbor weight factor: 0.8
+  initial/final maximal load/proc = 290759.2 262122.75
+  initial/final imbalance factor  = 1.1098226 1.0005178
+  x cuts: 0 0.45166016 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250 post no
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.305 | 4.492 | 4.68 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847    
+       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873    
+       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976    
+       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248     
+       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802    
+Loop time of 0.990985 on 2 procs for 250 steps with 4000 atoms
+
+balance         1.0 shift x 10 1.0 weight neigh 0.8
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  neighbor weight factor: 0.8
+  initial/final maximal load/proc = 296648 269015.55
+  initial/final imbalance factor  = 1.1064199 1.0033581
+  x cuts: 0 0.50146055 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250 post no
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802    
+       550   0.54137926    -6.2592773      0             -5.4474115     -1.9770236    
+       600   0.54022886    -6.2573307      0             -5.44719       -1.9619637    
+       650   0.54709009    -6.2678862      0             -5.4474562     -1.9958342    
+       700   0.54590044    -6.2656903      0             -5.4470444     -1.9957108    
+       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523    
+Loop time of 1.1232 on 2 procs for 250 steps with 4000 atoms
+
+balance         1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  neighbor weight factor: 0.8
+  time weight factor: 0.6
+  initial/final maximal load/proc = 104.46537 103.82382
+  initial/final imbalance factor  = 1.0069898 1.0008056
+  x cuts: 0 0.50292112 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523    
+       800   0.5520987     -6.2739184      0             -5.4459774     -2.0084991    
+       850   0.54963958    -6.2702473      0             -5.445994      -1.9740031    
+       900   0.54390586    -6.2615476      0             -5.4458927     -1.9400871    
+       950   0.54741732    -6.2665755      0             -5.4456548     -1.9466417    
+      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624    
+Loop time of 1.15642 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 93391.614 tau/day, 216.184 timesteps/s, 864.737 katom-step/s
+99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.52315    | 0.69442    | 0.86569    |  20.6 | 60.05
+Neigh   | 0.22259    | 0.24411    | 0.26564    |   4.4 | 21.11
+Comm    | 0.018326   | 0.21127    | 0.40421    |  42.0 | 18.27
+Output  | 0.00016238 | 0.00017728 | 0.00019218 |   0.0 |  0.02
+Modify  | 0.0035271  | 0.0037599  | 0.0039926  |   0.4 |  0.33
+Other   |            | 0.002682   |            |       |  0.23
+
+Nlocal:           2000 ave        2089 max        1911 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:        10407.5 ave       10557 max       10258 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         300836 ave      374828 max      226843 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 601671
+Ave neighs/atom = 150.41775
+Neighbor list builds = 25
+Dangerous builds = 0
+balance         1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  neighbor weight factor: 0.8
+  time weight factor: 0.6
+  initial/final maximal load/proc = 106.04939 103.43902
+  initial/final imbalance factor  = 1.027399 1.0021098
+  x cuts: 0 0.49751864 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624    
+      1050   0.54633412    -6.2656384      0             -5.4463421     -1.9012895    
+      1100   0.54325667    -6.2612166      0             -5.4465353     -1.8870463    
+      1150   0.55057583    -6.2719187      0             -5.4462614     -1.9575881    
+      1200   0.53728175    -6.251744       0             -5.4460228     -1.8124097    
+      1250   0.54077561    -6.2567544      0             -5.4457938     -1.8418134    
+Loop time of 1.11479 on 2 procs for 250 steps with 4000 atoms
+
+Performance: 96878.885 tau/day, 224.257 timesteps/s, 897.027 katom-step/s
+99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.56649    | 0.69611    | 0.82573    |  15.5 | 62.44
+Neigh   | 0.22969    | 0.24504    | 0.26039    |   3.1 | 21.98
+Comm    | 0.021834   | 0.1669     | 0.31197    |  35.5 | 14.97
+Output  | 0.00016211 | 0.00017676 | 0.00019141 |   0.0 |  0.02
+Modify  | 0.0037327  | 0.0038431  | 0.0039535  |   0.2 |  0.34
+Other   |            | 0.002725   |            |       |  0.24
+
+Nlocal:           2000 ave        2037 max        1963 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10391 ave       10488 max       10294 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         301104 ave      358020 max      244187 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 602207
+Ave neighs/atom = 150.55175
+Neighbor list builds = 25
+Dangerous builds = 0
+
+Total wall time: 0:00:05

examples/balance/log.3Nov23.balance.neigh.static.g++.4

@@ -0,0 +1,229 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+variable        factor index 1.0
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+
+balance         1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
+ rebalancing time: 0.000 seconds
+  iteration count = 3
+  neighbor weight factor: 0.8
+  initial/final maximal load/proc = 1200 1000
+  initial/final imbalance factor  = 1.2 1
+  x cuts: 0 0.25 0.5 0.71875 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             250 post no
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.803 | 4.19 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -6.9453205      0             -5.4456955     -5.6812358    
+        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778    
+       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606    
+       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568    
+       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995    
+Loop time of 0.924459 on 4 procs for 250 steps with 4000 atoms
+
+balance         1.0 shift x 10 1.0 weight neigh 0.8
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  neighbor weight factor: 0.8
+  initial/final maximal load/proc = 220132 125739.5
+  initial/final imbalance factor  = 1.7583309 1.0043594
+  x cuts: 0 0.30444336 0.45092773 0.62667847 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250 post no
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.816 | 4 | 4.194 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995    
+       300   0.5477618     -6.2678071      0             -5.4463698     -1.997842     
+       350   0.55600296    -6.2801497      0             -5.4463538     -2.0394056    
+       400   0.53241503    -6.2453665      0             -5.4469436     -1.878594     
+       450   0.5439158     -6.2623         0             -5.4466302     -1.9744161    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015    
+Loop time of 0.82011 on 4 procs for 250 steps with 4000 atoms
+
+balance         1.0 shift x 10 1.0 weight neigh 0.8
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  neighbor weight factor: 0.8
+  initial/final maximal load/proc = 147108.8 128929.14
+  initial/final imbalance factor  = 1.1448665 1.0033843
+  x cuts: 0 0.30487251 0.44992638 0.59526989 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250 post no
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.833 | 4.019 | 4.211 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015    
+       550   0.53879347    -6.2554274      0             -5.4474393     -1.9756834    
+       600   0.54275982    -6.2616799      0             -5.4477437     -1.9939993    
+       650   0.54526651    -6.265098       0             -5.4474027     -2.0303672    
+       700   0.54369381    -6.263201       0             -5.4478642     -1.9921967    
+       750   0.54452777    -6.2640839      0             -5.4474964     -1.9658675    
+Loop time of 0.806894 on 4 procs for 250 steps with 4000 atoms
+
+balance         1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  neighbor weight factor: 0.8
+  time weight factor: 0.6
+  initial/final maximal load/proc = 91.655582 81.113803
+  initial/final imbalance factor  = 1.1338813 1.0034678
+  x cuts: 0 0.31096364 0.44921811 0.58717948 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.834 | 4.019 | 4.211 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+       750   0.54452777    -6.2640839      0             -5.4474964     -1.9658675    
+       800   0.55061744    -6.2725556      0             -5.4468359     -2.0100922    
+       850   0.55371614    -6.2763992      0             -5.4460326     -2.0065329    
+       900   0.54756622    -6.2668303      0             -5.4456863     -1.9796122    
+       950   0.54791593    -6.2673161      0             -5.4456477     -1.9598278    
+      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466    
+Loop time of 0.838671 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 128775.136 tau/day, 298.091 timesteps/s, 1.192 Matom-step/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.4301     | 0.47576    | 0.50889    |   4.2 | 56.73
+Neigh   | 0.095175   | 0.16382    | 0.25893    |  17.5 | 19.53
+Comm    | 0.06374    | 0.19306    | 0.30768    |  22.3 | 23.02
+Output  | 0.00018141 | 0.0002071  | 0.00022587 |   0.0 |  0.02
+Modify  | 0.0013564  | 0.0025114  | 0.0040356  |   2.3 |  0.30
+Other   |            | 0.00331    |            |       |  0.39
+
+Nlocal:           1000 ave        1657 max         525 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:        8683.75 ave        9705 max        8021 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         150170 ave      156480 max      144602 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+
+Total # of neighbors = 600681
+Ave neighs/atom = 150.17025
+Neighbor list builds = 25
+Dangerous builds = 0
+balance         1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  neighbor weight factor: 0.8
+  time weight factor: 0.6
+  initial/final maximal load/proc = 87.14477 84.253431
+  initial/final imbalance factor  = 1.045158 1.0104811
+  x cuts: 0 0.31514908 0.45070011 0.58569747 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.834 | 4.019 | 4.211 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466    
+      1050   0.54629742    -6.2657526      0             -5.4465113     -1.945821     
+      1100   0.55427881    -6.2781733      0             -5.446963      -2.0021027    
+      1150   0.54730654    -6.267257       0             -5.4465025     -1.9420678    
+      1200   0.5388281     -6.2547963      0             -5.4467562     -1.890178     
+      1250   0.54848768    -6.2694237      0             -5.4468979     -1.9636797    
+Loop time of 0.836673 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 129082.737 tau/day, 298.803 timesteps/s, 1.195 Matom-step/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.41798    | 0.47099    | 0.51203    |   5.9 | 56.29
+Neigh   | 0.092957   | 0.16434    | 0.26021    |  18.1 | 19.64
+Comm    | 0.060396   | 0.19529    | 0.32014    |  25.6 | 23.34
+Output  | 0.00018905 | 0.00020907 | 0.00022197 |   0.0 |  0.02
+Modify  | 0.0013271  | 0.0025202  | 0.0041052  |   2.4 |  0.30
+Other   |            | 0.003317   |            |       |  0.40
+
+Nlocal:           1000 ave        1646 max         498 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:        8671.25 ave        9741 max        7981 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:         149995 ave      165511 max      135174 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+
+Total # of neighbors = 599979
+Ave neighs/atom = 149.99475
+Neighbor list builds = 25
+Dangerous builds = 0
+
+Total wall time: 0:00:04

examples/balance/log.3Nov23.balance.var.dynamic.g++.2

@@ -0,0 +1,268 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  2 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.001 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+compute         p all property/atom d_WEIGHT
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+balance         1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+ rebalancing time: 0.001 seconds
+  iteration count = 10
+  group weights: fast=0.8 slow=2.5
+  storing weight in atom property d_WEIGHT
+  initial/final maximal load/proc = 2960 3120
+  initial/final imbalance factor  = 1.0609319 1.1182796
+  x cuts: 0 0.44970703 1
+  y cuts: 0 1
+  z cuts: 0 1
+variable        lastweight atom c_p
+
+fix             0 all balance 50 1.0 shift x 10 1.0                 weight var lastweight weight time 0.5 weight store WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
+
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.709 | 4.878 | 5.046 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
+       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
+       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
+       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
+       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
+       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873      4738.2137    
+       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976      4738.2137    
+       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248       4738.2137    
+       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747      4738.2137    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
+Loop time of 2.63649 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 81926.988 tau/day, 189.646 timesteps/s, 758.583 katom-step/s
+99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.71463    | 1.3382     | 1.9618     |  53.9 | 50.76
+Neigh   | 0.37719    | 0.49388    | 0.61056    |  16.6 | 18.73
+Comm    | 0.047367   | 0.78842    | 1.5295     |  83.5 | 29.90
+Output  | 0.00033203 | 0.00036767 | 0.0004033  |   0.0 |  0.01
+Modify  | 0.0083865  | 0.0094362  | 0.010486   |   1.1 |  0.36
+Other   |            | 0.006199   |            |       |  0.24
+
+Nlocal:           2000 ave        2603 max        1397 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10434 ave       11430 max        9438 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         298070 ave      500187 max       95952 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 596139
+Ave neighs/atom = 149.03475
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.094 | 5.463 | 5.832 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
+       550   0.54137926    -6.2592773      0             -5.4474115     -1.9770236      4738.2137    
+       600   0.54022886    -6.2573307      0             -5.44719       -1.9619637      4738.2137    
+       650   0.54709009    -6.2678862      0             -5.4474562     -1.9958342      4738.2137    
+       700   0.54590044    -6.2656903      0             -5.4470444     -1.9957108      4738.2137    
+       750   0.55098488    -6.2724831      0             -5.4462124     -2.0287523      4738.2137    
+       800   0.5520987     -6.2739184      0             -5.4459774     -2.0084991      4738.2137    
+       850   0.54963958    -6.2702473      0             -5.445994      -1.9740031      4738.2137    
+       900   0.54390586    -6.2615476      0             -5.4458927     -1.9400871      4738.2137    
+       950   0.54741732    -6.2665755      0             -5.4456548     -1.9466417      4738.2137    
+      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
+Loop time of 3.17842 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 67958.372 tau/day, 157.311 timesteps/s, 629.244 katom-step/s
+98.1% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.37522    | 1.3792     | 2.3831     |  85.5 | 43.39
+Neigh   | 0.27684    | 0.50251    | 0.72818    |  31.8 | 15.81
+Comm    | 0.046802   | 1.2782     | 2.5097     | 108.9 | 40.22
+Output  | 0.00037247 | 0.00037744 | 0.00038242 |   0.0 |  0.01
+Modify  | 0.0074902  | 0.010381   | 0.013273   |   2.8 |  0.33
+Other   |            | 0.007739   |            |       |  0.24
+
+Nlocal:           2000 ave        2773 max        1227 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10234 ave       11398 max        9070 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         300836 ave      527715 max       73956 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 601671
+Ave neighs/atom = 150.41775
+Neighbor list builds = 51
+Dangerous builds = 0
+
+balance         1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  group weights: fast=0.8 slow=2.5
+  storing weight in atom property d_WEIGHT
+  initial/final maximal load/proc = 4598.4 2803.1
+  initial/final imbalance factor  = 1.648172 1.0046953
+  x cuts: 0 0.45499213 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+fix             0 all balance 50 1.0 shift x 5 1.0                 weight var lastweight weight neigh 0.5 weight store WEIGHT
+
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.66 | 5.837 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1000   0.54200867    -6.2591246      0             -5.4463148     -1.8881624      4738.2137    
+      1050   0.54633412    -6.2656384      0             -5.4463421     -1.9012895      4738.2137    
+      1100   0.54325667    -6.2612166      0             -5.4465353     -1.8870463      4738.2137    
+      1150   0.55057583    -6.2719187      0             -5.4462614     -1.9575881      4738.2137    
+      1200   0.53728175    -6.251744       0             -5.4460228     -1.8124097      4738.2137    
+      1250   0.54077561    -6.2567544      0             -5.4457938     -1.8418134      4738.2137    
+      1300   0.54430333    -6.260995       0             -5.4447442     -1.856351       4738.2137    
+      1350   0.55097839    -6.2715909      0             -5.4453299     -1.9014337      4738.2137    
+      1400   0.53858139    -6.2526781      0             -5.445008      -1.7965773      4738.2137    
+      1450   0.54218439    -6.2574683      0             -5.444395      -1.7901189      4738.2137    
+      1500   0.54200616    -6.2571433      0             -5.4443373     -1.8000345      4738.2137    
+Loop time of 3.02969 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 71294.507 tau/day, 165.034 timesteps/s, 660.134 katom-step/s
+98.7% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.5714     | 1.3936     | 2.2158     |  69.6 | 46.00
+Neigh   | 0.2744     | 0.51127    | 0.74814    |  33.1 | 16.88
+Comm    | 0.046434   | 1.1076     | 2.1688     | 100.8 | 36.56
+Output  | 0.00031672 | 0.00037175 | 0.00042678 |   0.0 |  0.01
+Modify  | 0.0066955  | 0.0094869  | 0.012278   |   2.9 |  0.31
+Other   |            | 0.007313   |            |       |  0.24
+
+Nlocal:           2000 ave        3014 max         986 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10343 ave       12125 max        8561 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         302958 ave      519610 max       86307 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 605917
+Ave neighs/atom = 151.47925
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.882 | 5.899 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1500   0.54200616    -6.2571433      0             -5.4443373     -1.8000345      4738.2137    
+      1550   0.5371361     -6.2504031      0             -5.4449003     -1.7647032      4738.2137    
+      1600   0.54679571    -6.2646443      0             -5.4446558     -1.8115722      4738.2137    
+      1650   0.53806589    -6.2519009      0             -5.4450038     -1.740915       4738.2137    
+      1700   0.53479448    -6.2469033      0             -5.4449122     -1.7162445      4738.2137    
+      1750   0.53714069    -6.2506511      0             -5.4451415     -1.734019       4738.2137    
+      1800   0.52750498    -6.2358815      0             -5.4448219     -1.6875349      4738.2137    
+      1850   0.54585338    -6.2629367      0             -5.4443613     -1.7758582      4738.2137    
+      1900   0.53011122    -6.2387673      0             -5.4437993     -1.6382079      4738.2137    
+      1950   0.5428773     -6.2583146      0             -5.4442022     -1.7367714      4738.2137    
+      2000   0.52771538    -6.2349676      0             -5.4435924     -1.5594006      4738.2137    
+Loop time of 3.18739 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 67767.083 tau/day, 156.868 timesteps/s, 627.473 katom-step/s
+98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.39584    | 1.3793     | 2.3628     |  83.7 | 43.27
+Neigh   | 0.21951    | 0.48818    | 0.75684    |  38.5 | 15.32
+Comm    | 0.047346   | 1.3021     | 2.5568     | 110.0 | 40.85
+Output  | 0.00031641 | 0.00037624 | 0.00043608 |   0.0 |  0.01
+Modify  | 0.0061382  | 0.0096203  | 0.013102   |   3.6 |  0.30
+Other   |            | 0.007838   |            |       |  0.25
+
+Nlocal:           2000 ave        3033 max         967 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:          10266 ave       12244 max        8288 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:         303996 ave      525260 max       82733 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 607993
+Ave neighs/atom = 151.99825
+Neighbor list builds = 51
+Dangerous builds = 0
+Total wall time: 0:00:12

examples/balance/log.3Nov23.balance.var.dynamic.g++.4

@@ -0,0 +1,268 @@
+LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units           lj
+atom_style      atomic
+processors      * 1 1
+
+lattice         fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region          box block 0 10 0 10 0 10
+create_box      3 box
+Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  4 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
+  create_atoms CPU = 0.000 seconds
+mass            * 1.0
+
+region          long block 3 6 0 10 0 10
+set             region long type 2
+Setting atom values ...
+  1400 settings made for type
+
+velocity        all create 1.0 87287
+
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 4 check yes
+fix             p all property/atom d_WEIGHT
+compute         p all property/atom d_WEIGHT
+
+group           fast type 1
+2600 atoms in group fast
+group           slow type 2
+1400 atoms in group slow
+balance         1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 2 steps, delay = 4 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+ rebalancing time: 0.001 seconds
+  iteration count = 10
+  group weights: fast=0.8 slow=2.5
+  storing weight in atom property d_WEIGHT
+  initial/final maximal load/proc = 2160 1620
+  initial/final imbalance factor  = 1.5483871 1.1612903
+  x cuts: 0 0.30004883 0.44995117 0.59985352 1
+  y cuts: 0 1
+  z cuts: 0 1
+variable        lastweight atom c_p
+
+fix             0 all balance 50 1.0 shift x 10 1.0                 weight var lastweight weight time 0.5 weight store WEIGHT
+variable        maximb equal f_0[1]
+variable        iter   equal f_0[2]
+variable        prev   equal f_0[3]
+variable        final  equal f_0
+
+#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"
+
+fix             1 all nve
+
+#dump           id all atom 50 dump.melt
+#dump           id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+thermo          50
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.194 | 4.276 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
+        50   0.48653399    -6.1788509      0             -5.4492324     -1.6017778      4738.2137    
+       100   0.53411175    -6.249885       0             -5.4489177     -1.9317606      4738.2137    
+       150   0.53646658    -6.2527206      0             -5.4482219     -1.9689568      4738.2137    
+       200   0.54551611    -6.2656326      0             -5.4475631     -2.0042104      4738.2137    
+       250   0.54677719    -6.2671162      0             -5.4471555     -2.0015995      4738.2137    
+       300   0.5477618     -6.2678071      0             -5.4463698     -1.997842       4738.2137    
+       350   0.55600296    -6.2801497      0             -5.4463538     -2.0394056      4738.2137    
+       400   0.53241503    -6.2453665      0             -5.4469436     -1.878594       4738.2137    
+       450   0.5439158     -6.2623         0             -5.4466302     -1.9744161      4738.2137    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
+Loop time of 1.75963 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 122752.823 tau/day, 284.150 timesteps/s, 1.137 Matom-step/s
+98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.68268    | 0.90239    | 1.1178     |  21.1 | 51.28
+Neigh   | 0.14555    | 0.31884    | 0.53079    |  30.7 | 18.12
+Comm    | 0.1258     | 0.52379    | 0.91801    |  51.5 | 29.77
+Output  | 0.00034604 | 0.00041026 | 0.00047658 |   0.0 |  0.02
+Modify  | 0.004958   | 0.0071987  | 0.010065   |   2.7 |  0.41
+Other   |            | 0.007007   |            |       |  0.40
+
+Nlocal:           1000 ave        1818 max         353 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:           8752 ave       10126 max        7737 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Neighs:         149308 ave      201250 max       96144 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 597231
+Ave neighs/atom = 149.30775
+Neighbor list builds = 50
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.388 | 4.665 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+       500   0.55526241    -6.2793396      0             -5.4466542     -2.0595015      4738.2137    
+       550   0.53879347    -6.2554274      0             -5.4474393     -1.9756834      4738.2137    
+       600   0.54275982    -6.2616799      0             -5.4477437     -1.9939993      4738.2137    
+       650   0.54526651    -6.265098       0             -5.4474027     -2.0303672      4738.2137    
+       700   0.54369381    -6.263201       0             -5.4478642     -1.9921967      4738.2137    
+       750   0.54452777    -6.2640839      0             -5.4474964     -1.9658675      4738.2137    
+       800   0.55061744    -6.2725556      0             -5.4468359     -2.0100922      4738.2137    
+       850   0.55371614    -6.2763992      0             -5.4460326     -2.0065329      4738.2137    
+       900   0.54756622    -6.2668303      0             -5.4456863     -1.9796122      4738.2137    
+       950   0.54791593    -6.2673161      0             -5.4456477     -1.9598278      4738.2137    
+      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466      4738.2137    
+Loop time of 2.16561 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 99740.900 tau/day, 230.882 timesteps/s, 923.527 katom-step/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    | 0.50258    | 0.94516    | 1.4087     |  45.5 | 43.64
+Neigh   | 0.11215    | 0.35365    | 0.65108    |  40.8 | 16.33
+Comm    | 0.087035   | 0.85049    | 1.5351     |  74.3 | 39.27
+Output  | 0.00038778 | 0.00044723 | 0.00047387 |   0.0 |  0.02
+Modify  | 0.0047248  | 0.0077357  | 0.011417   |   3.4 |  0.36
+Other   |            | 0.008132   |            |       |  0.38
+
+Nlocal:           1000 ave        1913 max         271 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:        8713.25 ave       10520 max        7313 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Neighs:         150170 ave      225174 max       74461 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 600678
+Ave neighs/atom = 150.1695
+Neighbor list builds = 53
+Dangerous builds = 0
+
+balance         1.0 shift x 10 1.0                 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
+Balancing ...
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+ rebalancing time: 0.000 seconds
+  iteration count = 10
+  group weights: fast=0.8 slow=2.5
+  storing weight in atom property d_WEIGHT
+  initial/final maximal load/proc = 2263.1 1415
+  initial/final imbalance factor  = 1.6222939 1.0143369
+  x cuts: 0 0.33693529 0.45444001 0.59634919 1
+  y cuts: 0 1
+  z cuts: 0 1
+
+fix             0 all balance 50 1.0 shift x 5 1.0                 weight var lastweight weight neigh 0.5 weight store WEIGHT
+
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.391 | 4.67 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1000   0.54173198    -6.2586101      0             -5.4462153     -1.9007466      4738.2137    
+      1050   0.54629742    -6.2657526      0             -5.4465113     -1.945821       4738.2137    
+      1100   0.55427881    -6.2781733      0             -5.446963      -2.0021027      4738.2137    
+      1150   0.54730654    -6.267257       0             -5.4465025     -1.9420678      4738.2137    
+      1200   0.5388281     -6.2547963      0             -5.4467562     -1.890178       4738.2137    
+      1250   0.54848768    -6.2694237      0             -5.4468979     -1.9636797      4738.2137    
+      1300   0.54134321    -6.2590728      0             -5.447261      -1.917027       4738.2137    
+      1350   0.53564389    -6.2501521      0             -5.4468871     -1.8642306      4738.2137    
+      1400   0.53726925    -6.2518379      0             -5.4461355     -1.8544028      4738.2137    
+      1450   0.54525929    -6.2632653      0             -5.4455808     -1.9072158      4738.2137    
+      1500   0.5422334     -6.2591056      0             -5.4459588     -1.8866983      4738.2137    
+Loop time of 2.13466 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 101187.057 tau/day, 234.229 timesteps/s, 936.917 katom-step/s
+98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.51842    | 0.95273    | 1.4498     |  43.3 | 44.63
+Neigh   | 0.10961    | 0.34434    | 0.60309    |  39.3 | 16.13
+Comm    | 0.12298    | 0.82248    | 1.494      |  71.8 | 38.53
+Output  | 0.00035703 | 0.00041491 | 0.00044876 |   0.0 |  0.02
+Modify  | 0.0041412  | 0.0071285  | 0.010464   |   3.4 |  0.33
+Other   |            | 0.007562   |            |       |  0.35
+
+Nlocal:           1000 ave        1957 max         197 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Nghost:           8729 ave       10470 max        7399 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Neighs:         150494 ave      251670 max       54014 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 601974
+Ave neighs/atom = 150.4935
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.391 | 4.67 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
+      1500   0.5422334     -6.2591056      0             -5.4459588     -1.8866983      4738.2137    
+      1550   0.55327047    -6.2750129      0             -5.4453147     -1.9506601      4738.2137    
+      1600   0.54419057    -6.2612631      0             -5.4451813     -1.8559469      4738.2137    
+      1650   0.5471001     -6.2661978      0             -5.4457528     -1.888283       4738.2137    
+      1700   0.53665427    -6.250492       0             -5.4457118     -1.8067906      4738.2137    
+      1750   0.54864956    -6.26812        0             -5.4453514     -1.8662931      4738.2137    
+      1800   0.54476992    -6.2615116      0             -5.444561      -1.8353034      4738.2137    
+      1850   0.54143122    -6.255562       0             -5.4436182     -1.8005828      4738.2137    
+      1900   0.539946      -6.2541877      0             -5.4444712     -1.7770616      4738.2137    
+      1950   0.54665381    -6.2641025      0             -5.4443268     -1.7946294      4738.2137    
+      2000   0.54548936    -6.2623904      0             -5.4443609     -1.8063359      4738.2137    
+Loop time of 2.41945 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 89276.563 tau/day, 206.659 timesteps/s, 826.635 katom-step/s
+98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.27258    | 0.93844    | 1.5963     |  67.8 | 38.79
+Neigh   | 0.066471   | 0.37001    | 0.71699    |  50.0 | 15.29
+Comm    | 0.087137   | 1.095      | 2.0664     |  92.0 | 45.26
+Output  | 0.00036093 | 0.00042589 | 0.00046706 |   0.0 |  0.02
+Modify  | 0.0037164  | 0.0072792  | 0.011595   |   4.2 |  0.30
+Other   |            | 0.008293   |            |       |  0.34
+
+Nlocal:           1000 ave        2047 max         120 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Nghost:        8721.75 ave       10454 max        7446 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Neighs:         151641 ave      268854 max       34056 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 606565
+Ave neighs/atom = 151.64125
+Neighbor list builds = 56
+Dangerous builds = 0
+Total wall time: 0:00:08

potentials/README.reax

@@ -1,14 +1,6 @@
 Different parameterization of the ReaxFF potential have been used in
 different published works. A small number of these are provided in the
-LAMMPS potentials directory, in the form of ffield.reax.[label]
-files. These can be used with either the pair_styles reax and reax/c.
-
-For pair_style reax, the command should be as follows:
-
-# reax args: hbcut hbnewflag tripflag precision
-pair_style	reax 6.0 0 1 1.0e-6
-
-except where described below.
+LAMMPS potentials directory, in the form of ffield.reax.label files.
 
 The mapping from parameter files to publication is as follows:
 
@@ -25,8 +17,7 @@ J. Budzien, A. P. Thompson, and S. V. Zybin, "Reactive Molecular
 Dynamics Simulations of Shock Through a Single Crystal of
 Pentaerythritol Tetranitrate," J. Phys. Chem., 113 13142 (2009).
 
-ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN) 
-This version requires hbnewflag = 1
+ffield.reax.rdx: nitramines (RDX/HMX/TATB/PETN)
 
 Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
 Zhang, L., van Duin, A.C.T., Zybin, S. and Goddard, W.A. (2009) Carbon
@@ -37,7 +28,6 @@ Reactive Molecular Dynamics Simulations, Journal of Physical Chemistry
 B 113, 10619-10640
 
 ffield.reax.cho: Reactive MD-force field c/h/o combustion force field
-This version requires tripflag = 0 and hbnewflag = 1
 
 "ReaxFF Reactive Force Field for Molecular Dynamics Simulations of
 Hydrocarbon Oxidation" Kimberly Chenoweth, Adri C. T. van Duin, and
@@ -58,8 +48,10 @@ M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114,
 ffield.reax.V_O_C_H: Reactive MD-force field: V/O/C/H potential:
 Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
 
-ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.; 
-van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. 
+ffield.reax.ZnOH: Reactive MD-force field: water/zinc: Raymand, D.;
+van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K.
 Surface Science 2010, 604, 9-10, 741-752.
 
-ffield.reax.lg: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
+ffield.reax.lg: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg:
+L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of
+Physical Chemistry A, 115, 11016-11022 (2011).

python/install.py

@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='install.py',
                         description='LAMMPS python package installer script')
 
 parser.add_argument("-p", "--package", required=True,
-                    help="path to the LAMMPS Python package")
+                    help="path to the LAMMPS Python package folder")
 parser.add_argument("-l", "--lib", required=True,
                     help="path to the compiled LAMMPS shared library")
 parser.add_argument("-n", "--noinstall", action="store_true", default=False,
@@ -34,15 +34,21 @@ args = parser.parse_args()
 
 if args.package:
   if not os.path.exists(args.package):
-    print("ERROR: LAMMPS package folder %s does not exist" % args.package)
+    print("\nERROR: LAMMPS package folder %s does not exist\n" % args.package)
     parser.print_help()
     sys.exit(1)
   else:
     args.package = os.path.abspath(args.package)
+    if ((os.path.basename(args.package) != "lammps")
+        and ((os.path.basename(os.path.dirname(args.package)) != "python"))):
+             print("\nERROR: LAMMPS package folder path %s does not end in %s\n"
+                   % (args.package, os.path.join("python", "lammps")))
+             parser.print_help()
+             sys.exit(1)
 
 if args.lib:
   if not os.path.exists(args.lib):
-    print("ERROR: LAMMPS shared library %s does not exist" % args.lib)
+    print("\nERROR: LAMMPS shared library %s does not exist\n" % args.lib)
     parser.print_help()
     sys.exit(1)
   else:
@@ -50,7 +56,7 @@ if args.lib:
 
 if args.wheeldir:
   if not os.path.exists(args.wheeldir):
-    print("ERROR: directory %s to store the wheel does not exist" % args.wheeldir)
+    print("\nERROR: directory %s to store the wheel does not exist\n" % args.wheeldir)
     parser.print_help()
     sys.exit(1)
   else:
@@ -58,7 +64,7 @@ if args.wheeldir:
 
 if args.versionfile:
   if not os.path.exists(args.versionfile):
-    print("ERROR: LAMMPS version file at %s does not exist" % args.versionfile)
+    print("\nERROR: LAMMPS version file at %s does not exist\n" % args.versionfile)
     parser.print_help()
     sys.exit(1)
   else:

python/lammps/core.py

@@ -379,8 +379,9 @@ class lammps(object):
           for i in range(narg):
             if type(cmdargs[i]) is str:
               cmdargs[i] = cmdargs[i].encode()
-          cargs = (c_char_p*narg)(*cmdargs)
-          self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, MPI_Comm, c_void_p]
+          cargs = (c_char_p*(narg+1))(*cmdargs)
+          cargs[narg] = None
+          self.lib.lammps_open.argtypes = [c_int, c_char_p*(narg+1), MPI_Comm, c_void_p]
         else:
           self.lib.lammps_open.argtypes = [c_int, c_char_p, MPI_Comm, c_void_p]
 
@@ -399,8 +400,9 @@ class lammps(object):
           for i in range(narg):
             if type(cmdargs[i]) is str:
               cmdargs[i] = cmdargs[i].encode()
-          cargs = (c_char_p*narg)(*cmdargs)
-          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*narg, c_void_p]
+          cargs = (c_char_p*(narg+1))(*cmdargs)
+          cargs[narg] = None
+          self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p*(narg+1), c_void_p]
           self.lmp = c_void_p(self.lib.lammps_open_no_mpi(narg,cargs,None))
         else:
           self.lib.lammps_open_no_mpi.argtypes = [c_int, c_char_p, c_void_p]

src/ADIOS/reader_adios.cpp

@@ -30,11 +30,6 @@
 
 using namespace LAMMPS_NS;
 
-// also in read_dump.cpp
-
-enum { ID, TYPE, X, Y, Z, VX, VY, VZ, Q, IX, IY, IZ, FX, FY, FZ };
-enum { UNSET, NOSCALE_NOWRAP, NOSCALE_WRAP, SCALE_NOWRAP, SCALE_WRAP };
-
 #define SMALL 1.0e-6
 
 namespace LAMMPS_NS {

src/ASPHERE/compute_erotate_asphere.cpp

@@ -47,8 +47,7 @@ void ComputeERotateAsphere::init()
   avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec_ellipsoid && !avec_line && !avec_tri)
-    error->all(FLERR,"Compute erotate/asphere requires "
-               "atom style ellipsoid or line or tri");
+    error->all(FLERR,"Compute erotate/asphere requires atom style ellipsoid or line or tri");
 
   // check that all particles are finite-size
   // no point particles allowed, spherical is OK
@@ -79,12 +78,13 @@ double ComputeERotateAsphere::compute_scalar()
 {
   invoked_scalar = update->ntimestep;
 
-  AtomVecEllipsoid::Bonus *ebonus;
+  AtomVecEllipsoid::Bonus *ebonus = nullptr;
   if (avec_ellipsoid) ebonus = avec_ellipsoid->bonus;
-  AtomVecLine::Bonus *lbonus;
+  AtomVecLine::Bonus *lbonus = nullptr;
   if (avec_line) lbonus = avec_line->bonus;
-  AtomVecTri::Bonus *tbonus;
+  AtomVecTri::Bonus *tbonus = nullptr;
   if (avec_tri) tbonus = avec_tri->bonus;
+
   int *ellipsoid = atom->ellipsoid;
   int *line = atom->line;
   int *tri = atom->tri;
@@ -98,14 +98,14 @@ double ComputeERotateAsphere::compute_scalar()
   // no point particles since divide by inertia
 
   double length;
-  double *shape,*quat;
-  double wbody[3],inertia[3];
+  double *shape, *quat;
+  double wbody[3], inertia[3];
   double rot[3][3];
   double erotate = 0.0;
 
   for (int i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
-      if (ellipsoid && ellipsoid[i] >= 0) {
+      if (ellipsoid && ebonus && (ellipsoid[i] >= 0)) {
         shape = ebonus[ellipsoid[i]].shape;
         quat = ebonus[ellipsoid[i]].quat;
 
@@ -126,13 +126,13 @@ double ComputeERotateAsphere::compute_scalar()
         erotate += inertia[0]*wbody[0]*wbody[0] +
           inertia[1]*wbody[1]*wbody[1] + inertia[2]*wbody[2]*wbody[2];
 
-      } else if (line && line[i] >= 0) {
+      } else if (line && lbonus && (line[i] >= 0)) {
         length = lbonus[line[i]].length;
 
         erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
                     omega[i][2]*omega[i][2]) * length*length*rmass[i] / 12.0;
 
-      } else if (tri && tri[i] >= 0) {
+      } else if (tri && tbonus && (tri[i] >= 0)) {
 
         // principal moments of inertia
 

src/BOCS/fix_bocs.cpp

@@ -487,33 +487,31 @@ void FixBocs::init()
 
   // ensure no conflict with fix deform
 
-  if (pstat_flag)
-  {
-    for (int i = 0; i < modify->nfix; i++)
-      if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
+  if (pstat_flag) {
+    for (auto &ifix : modify->get_fix_by_style("^deform")) {
+      auto deform = dynamic_cast<FixDeform *>(ifix);
+      if (deform) {
+        int *dimflag = deform->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
-          error->all(FLERR,"Cannot use fix bocs and fix deform on "
-                     "same component of stress tensor");
+          error->all(FLERR,"Cannot use fix bocs and fix deform on same component of stress tensor");
       }
+    }
   }
 
   // set temperature and pressure ptrs
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix bocs does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature compute ID {} for fix bocs does not exist", id_temp);
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
 
   if (pstat_flag) {
-    icompute = modify->find_compute(id_press);
-    if (icompute < 0)
-      error->all(FLERR,"Pressure ID for fix bocs does not exist");
-    pressure = modify->compute[icompute];
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
+      error->all(FLERR,"Pressure compute ID {} for fix bocs does not exist", id_press);
   }
 
 
@@ -521,23 +519,21 @@ void FixBocs::init()
   {
     if (p_match_flag) // MRD NJD
     {
-      if (pressure)
+      auto pressure_bocs = dynamic_cast<ComputePressureBocs *>(pressure);
+      if (pressure_bocs)
       {
         if (p_basis_type == BASIS_ANALYTIC)
         {
-          (dynamic_cast<ComputePressureBocs *>(pressure))->send_cg_info(p_basis_type,
-                               N_p_match, p_match_coeffs, N_mol, vavg);
+          pressure_bocs->send_cg_info(p_basis_type, N_p_match, p_match_coeffs, N_mol, vavg);
         }
         else if (p_basis_type == BASIS_LINEAR_SPLINE || p_basis_type == BASIS_CUBIC_SPLINE)
         {
-          (dynamic_cast<ComputePressureBocs *>(pressure))->send_cg_info(p_basis_type,
-                                               splines, spline_length);
+          pressure_bocs->send_cg_info(p_basis_type, splines, spline_length);
         }
       }
       else
       {
-        error->all(FLERR,"Unable to find pressure. Are you sure you included"
-                        " the compute bocsPress and fix_modify commands?");
+        error->all(FLERR,"Unable to find compatible pressure compute");
       }
     }
   }
@@ -591,9 +587,12 @@ void FixBocs::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
-    dto = 0.5*step_respa[0];
+    auto respa = dynamic_cast<Respa *>(update->integrate);
+    if (respa) {
+      nlevels_respa = respa->nlevels;
+      step_respa = respa->step;
+      dto = 0.5*step_respa[0];
+    }
   }
 
   // detect if any rigid fixes exist so rigid bodies move when box is remapped

src/BODY/pair_body_rounded_polyhedron.cpp

@@ -1699,9 +1699,10 @@ void PairBodyRoundedPolyhedron::rescale_cohesive_forces(double** x,
       num_unique_contacts++;
     }
 
-    xc[0] /= (double)num_unique_contacts;
-    xc[1] /= (double)num_unique_contacts;
-    xc[2] /= (double)num_unique_contacts;
+    const double dble_unique_contacts = (num_unique_contacts > 0) ? (double) num_unique_contacts : 1.0;
+    xc[0] /= dble_unique_contacts;
+    xc[1] /= dble_unique_contacts;
+    xc[2] /= dble_unique_contacts;
 
     contact_area = 0.0;
     for (int m = 0; m < num_contacts; m++) {
@@ -1711,7 +1712,7 @@ void PairBodyRoundedPolyhedron::rescale_cohesive_forces(double** x,
       dz = contact_list[m].xi[2] - xc[2];
       contact_area += (dx*dx + dy*dy + dz*dz);
     }
-    contact_area *= (MY_PI/(double)num_unique_contacts);
+    contact_area *= (MY_PI/dble_unique_contacts);
   }
 
   double j_a = contact_area / (num_unique_contacts * A_ua);

src/CG-DNA/mf_oxdna.h

@@ -208,7 +208,6 @@ inline double MFOxdna::DF5(double x, double a, double x_ast, double b, double x_
   } else {
     return 0.0;
   }
-  return 0;
 }
 
 /* ----------------------------------------------------------------------

src/GPU/fix_nh_gpu.cpp

@@ -129,9 +129,7 @@ void FixNHGPU::remap()
     }
   }
 
-  if (nrigid)
-    for (int i = 0; i < nrigid; i++)
-      modify->fix[rfix[i]]->deform(0);
+  for (auto &ifix : rfix) ifix->deform(0);
 
   // reset global and local box to new size/shape
 
@@ -304,9 +302,7 @@ void FixNHGPU::remap()
     }
   }
 
-  if (nrigid)
-    for (int i = 0; i < nrigid; i++)
-      modify->fix[rfix[i]]->deform(1);
+  for (auto &ifix : rfix) ifix->deform(1);
 }
 
 /* ----------------------------------------------------------------------

src/INTEL/fix_nh_intel.cpp

@@ -138,9 +138,7 @@ void FixNHIntel::remap()
     }
   }
 
-  if (nrigid)
-    for (int i = 0; i < nrigid; i++)
-      modify->fix[rfix[i]]->deform(0);
+  for (auto &ifix : rfix) ifix->deform(0);
 
   // reset global and local box to new size/shape
 
@@ -321,9 +319,7 @@ void FixNHIntel::remap()
     }
   }
 
-  if (nrigid)
-    for (int i = 0; i < nrigid; i++)
-      modify->fix[rfix[i]]->deform(1);
+  for (auto &ifix : rfix) ifix->deform(1);
 }
 
 /* ---------------------------------------------------------------------- */

src/KOKKOS/fix_dt_reset_kokkos.cpp

@@ -52,14 +52,6 @@ void FixDtResetKokkos<DeviceType>::init()
 {
   FixDtReset::init();
 
-  k_emax = Kokkos::DualView<double*, Kokkos::LayoutRight, DeviceType>("FixDtResetKokkos:gamma", 1);
-
-  k_emax.h_view(0) = emax;
-
-
-  k_emax.template modify<LMPHostType>();
-  k_emax.template sync<DeviceType>();
-
   if (utils::strmatch(update->integrate_style,"^respa"))
     error->all(FLERR,"Cannot (yet) use respa with Kokkos");
 }
@@ -93,43 +85,38 @@ void FixDtResetKokkos<DeviceType>::end_of_step()
 
   MPI_Allreduce(MPI_IN_PLACE, &dt, 1, MPI_DOUBLE, MPI_MIN, world);
 
-  atomKK->modified(execution_space, F_MASK);
+  if (minbound) dt = MAX(dt, tmin);
+  if (maxbound) dt = MIN(dt, tmax);
 
-   if (minbound) dt = MAX(dt, tmin);
-   if (maxbound) dt = MIN(dt, tmax);
+  // if timestep didn't change, just return
+  // else reset update->dt and other classes that depend on it
+  // rRESPA, pair style, fixes
 
-   // if timestep didn't change, just return
-   // else reset update->dt and other classes that depend on it
-   // rRESPA, pair style, fixes
+  if (dt == update->dt) return;
 
-   if (dt == update->dt) return;
+  laststep = update->ntimestep;
 
-   laststep = update->ntimestep;
-
-   // calls to other classes that need to know timestep size changed
-   // similar logic is in Input::timestep()
-
-   update->update_time();
-   update->dt = dt;
-   update->dt_default = 0;
-   if (force->pair) force->pair->reset_dt();
-   for (auto &ifix : modify->get_fix_list()) ifix->reset_dt();
-   output->reset_dt();
+  // calls to other classes that need to know timestep size changed
+  // similar logic is in Input::timestep()
 
+  update->update_time();
+  update->dt = dt;
+  update->dt_default = 0;
+  if (force->pair) force->pair->reset_dt();
+  for (auto &ifix : modify->get_fix_list()) ifix->reset_dt();
+  output->reset_dt();
 }
 
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void FixDtResetKokkos<DeviceType>::operator()(TagFixDtResetMass, const int &i, double &k_dt) const {
+void FixDtResetKokkos<DeviceType>::operator()(TagFixDtResetMass, const int &i, double &dt_min) const {
 
-  double dtv, dtf, dte, dtsq;
+  double dt, dtv, dtf, dte, dtsq;
   double vsq, fsq, massinv;
   double delx, dely, delz, delr;
 
-  double emax = k_emax.d_view(0);
-
   if (mask[i] & groupbit) {
 
     massinv = 1.0 / mass[type[i]];
@@ -138,32 +125,31 @@ void FixDtResetKokkos<DeviceType>::operator()(TagFixDtResetMass, const int &i, d
     dtv = dtf = dte = BIG;
     if (vsq > 0.0) dtv = xmax / sqrt(vsq);
     if (fsq > 0.0) dtf = sqrt(2.0 * xmax / (ftm2v * sqrt(fsq) * massinv));
-    k_dt = MIN(dtv, dtf);
+    dt = MIN(dtv, dtf);
     if ((emax > 0.0) && (fsq * vsq > 0.0)) {
       dte = emax / sqrt(fsq * vsq) / sqrt(ftm2v * mvv2e);
-      k_dt = MIN(dt, dte);
+      dt = MIN(dt, dte);
     }
-    dtsq = k_dt * k_dt;
-    delx = k_dt * v(i,0) + 0.5 * dtsq * massinv * f(i,0) * ftm2v;
-    dely = k_dt * v(i,1) + 0.5 * dtsq * massinv * f(i,1) * ftm2v;
-    delz = k_dt * v(i,2) + 0.5 * dtsq * massinv * f(i,2) * ftm2v;
+    dtsq = dt * dt;
+    delx = dt * v(i,0) + 0.5 * dtsq * massinv * f(i,0) * ftm2v;
+    dely = dt * v(i,1) + 0.5 * dtsq * massinv * f(i,1) * ftm2v;
+    delz = dt * v(i,2) + 0.5 * dtsq * massinv * f(i,2) * ftm2v;
     delr = sqrt(delx * delx + dely * dely + delz * delz);
-    if (delr > xmax) k_dt *= xmax / delr;
+    if (delr > xmax) dt *= xmax / delr;
+    dt_min = MIN(dt_min,dt);
   }
- }
+}
 
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
-void FixDtResetKokkos<DeviceType>::operator()(TagFixDtResetRMass, const int &i, double &k_dt) const {
+void FixDtResetKokkos<DeviceType>::operator()(TagFixDtResetRMass, const int &i, double &dt_min) const {
 
-  double dtv, dtf, dte, dtsq;
+  double dt, dtv, dtf, dte, dtsq;
   double vsq, fsq, massinv;
   double delx, dely, delz, delr;
 
-  double emax = k_emax.d_view(0);
-
   if (mask[i] & groupbit) {
 
     massinv = 1.0 / rmass[i];
@@ -172,17 +158,18 @@ void FixDtResetKokkos<DeviceType>::operator()(TagFixDtResetRMass, const int &i,
     dtv = dtf = dte = BIG;
     if (vsq > 0.0) dtv = xmax / sqrt(vsq);
     if (fsq > 0.0) dtf = sqrt(2.0 * xmax / (ftm2v * sqrt(fsq) * massinv));
-    k_dt = MIN(dtv, dtf);
+    dt = MIN(dtv, dtf);
     if ((emax > 0.0) && (fsq * vsq > 0.0)) {
       dte = emax / sqrt(fsq * vsq) / sqrt(ftm2v * mvv2e);
-      k_dt = MIN(dt, dte);
+      dt = MIN(dt, dte);
     }
-    dtsq = k_dt * k_dt;
-    delx = k_dt * v(i,0) + 0.5 * dtsq * massinv * f(i,0) * ftm2v;
-    dely = k_dt * v(i,1) + 0.5 * dtsq * massinv * f(i,1) * ftm2v;
-    delz = k_dt * v(i,2) + 0.5 * dtsq * massinv * f(i,2) * ftm2v;
+    dtsq = dt * dt;
+    delx = dt * v(i,0) + 0.5 * dtsq * massinv * f(i,0) * ftm2v;
+    dely = dt * v(i,1) + 0.5 * dtsq * massinv * f(i,1) * ftm2v;
+    delz = dt * v(i,2) + 0.5 * dtsq * massinv * f(i,2) * ftm2v;
     delr = sqrt(delx * delx + dely * dely + delz * delz);
-    if (delr > xmax) k_dt *= xmax / delr;
+    if (delr > xmax) dt *= xmax / delr;
+    dt_min = MIN(dt_min,dt);
   }
 }
 

src/KOKKOS/fix_nh_kokkos.cpp

@@ -310,10 +310,9 @@ void FixNHKokkos<DeviceType>::remap()
   //      domain->x2lamda(x[i],x[i]);
   //}
 
-  if (nrigid)
+  if (rfix.size() > 0)
     error->all(FLERR,"Cannot (yet) use rigid bodies with fix nh and Kokkos");
-    //for (i = 0; i < nrigid; i++)
-    //  modify->fix[rfix[i]]->deform(0);
+  // for (auto &ifix : rfix) ifix->deform(0);
 
   // reset global and local box to new size/shape
 
@@ -459,9 +458,7 @@ void FixNHKokkos<DeviceType>::remap()
   //      domain->lamda2x(x[i],x[i]);
   //}
 
-  //if (nrigid)
-  //  for (i = 0; i < nrigid; i++)
-  //    modify->fix[rfix[i]]->deform(1);
+  // for (auto &ifix : rfix) ifix->deform(1);
 }
 
 /* ----------------------------------------------------------------------

src/KOKKOS/kokkos.cpp

@@ -101,13 +101,13 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
       int set_flag = 0;
       char *str;
-      if (str = getenv("SLURM_LOCALID")) {
+      if ((str = getenv("SLURM_LOCALID"))) {
         int local_rank = atoi(str);
         device = local_rank % ngpus;
         if (device >= skip_gpu) device++;
         set_flag = 1;
       }
-      if (str = getenv("FLUX_TASK_LOCAL_ID")) {
+      if ((str = getenv("FLUX_TASK_LOCAL_ID"))) {
         if (ngpus > 0) {
           int local_rank = atoi(str);
           device = local_rank % ngpus;
@@ -115,7 +115,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
           set_flag = 1;
         }
       }
-      if (str = getenv("MPT_LRANK")) {
+      if ((str = getenv("MPT_LRANK"))) {
         if (ngpus > 0) {
           int local_rank = atoi(str);
           device = local_rank % ngpus;
@@ -123,7 +123,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
           set_flag = 1;
         }
       }
-      if (str = getenv("MV2_COMM_WORLD_LOCAL_RANK")) {
+      if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
         if (ngpus > 0) {
           int local_rank = atoi(str);
           device = local_rank % ngpus;
@@ -131,7 +131,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
           set_flag = 1;
         }
       }
-      if (str = getenv("OMPI_COMM_WORLD_LOCAL_RANK")) {
+      if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
         if (ngpus > 0) {
           int local_rank = atoi(str);
           device = local_rank % ngpus;
@@ -139,7 +139,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
           set_flag = 1;
         }
       }
-      if (str = getenv("PMI_LOCAL_RANK")) {
+      if ((str = getenv("PMI_LOCAL_RANK"))) {
         if (ngpus > 0) {
           int local_rank = atoi(str);
           device = local_rank % ngpus;

src/KOKKOS/mliap_model_python_couple_kokkos.pyx

@@ -131,14 +131,14 @@ cdef create_array(device, void *pointer, shape,is_int):
                 return numpy.asarray(<int[:shape[0],:shape[1]]>pointer)
             else:
                 return numpy.asarray(<double[:shape[0],:shape[1]]>pointer)
-                
+
 
 cdef public void MLIAPPYKokkos_compute_gradients(MLIAPModelPythonKokkosDevice * c_model, MLIAPDataKokkosDevice * data) with gil:
 
     dev=data.dev
 
     torch.cuda.nvtx.range_push("set data fields")
-    model = retrieve(c_model) 
+    model = retrieve(c_model)
     n_d = data.ndescriptors
     n_a = data.nlistatoms
 
@@ -149,7 +149,7 @@ cdef public void MLIAPPYKokkos_compute_gradients(MLIAPModelPythonKokkosDevice *
     beta_cp = create_array(dev, data.betas, (n_a, n_d), False)
     desc_cp = create_array(dev, data.descriptors, (n_a, n_d), False)
     torch.cuda.nvtx.range_pop()
-    
+
     # Invoke python model on numpy arrays.
     torch.cuda.nvtx.range_push("call model")
     model(elem_cp,desc_cp,beta_cp,en_cp,dev==1)

src/KOKKOS/mliap_unified_couple_kokkos.pyx

@@ -134,14 +134,14 @@ cdef create_array(device, void *pointer, shape,is_int):
                 return np.asarray(<int[:shape[0],:shape[1]]>pointer)
             else:
                 return np.asarray(<double[:shape[0],:shape[1]]>pointer)
-            
+
 
 
 # Cython implementation of MLIAPData
 # Automatically converts between C arrays and numpy when needed
 cdef class MLIAPDataPy:
     cdef MLIAPDataKokkosDevice * data
-    
+
     def __cinit__(self):
         self.data = NULL
 
@@ -158,7 +158,7 @@ cdef class MLIAPDataPy:
             ptr = eij.data.ptr
         except:
             ptr = eij.data_ptr()
-        update_pair_energy(self.data, <double*>ptr)  
+        update_pair_energy(self.data, <double*>ptr)
     def update_pair_energy(self, eij):
         if self.data.dev==0:
             self.update_pair_energy_cpu(eij)
@@ -178,7 +178,7 @@ cdef class MLIAPDataPy:
             ptr = fij.data.ptr
         except:
             ptr = fij.data_ptr()
-        update_pair_forces(self.data, <double*>ptr)  
+        update_pair_forces(self.data, <double*>ptr)
     def update_pair_forces(self, fij):
         if self.data.dev==0:
             self.update_pair_forces_cpu(fij)
@@ -190,11 +190,11 @@ cdef class MLIAPDataPy:
             return None
         return create_array(self.data.dev, self.data.f, [self.ntotal, 3],False)
 
-    
+
     @property
     def size_gradforce(self):
         return self.data.size_gradforce
- 
+
     @write_only_property
     def gradforce(self, value):
         if self.data.gradforce is NULL:
@@ -203,7 +203,7 @@ cdef class MLIAPDataPy:
         cdef double[:, :] value_view = value
         gradforce_view[:] = value_view
         print("This code has not been tested or optimized for the GPU, if you are getting this warning optimize gradforce")
- 
+
     @write_only_property
     def betas(self, value):
         if self.data.betas is NULL:
@@ -281,7 +281,7 @@ cdef class MLIAPDataPy:
     @property
     def ntotal(self):
         return self.data.ntotal
-    
+
     @property
     def elems(self):
         if self.data.elems is NULL:
@@ -295,7 +295,7 @@ cdef class MLIAPDataPy:
     @property
     def nlocal(self):
         return self.data.nlocal
-    
+
     @property
     def natomneigh(self):
         return self.data.natomneigh
@@ -311,7 +311,7 @@ cdef class MLIAPDataPy:
         if self.data.iatoms is NULL:
             return None
         return create_array(self.data.dev, self.data.iatoms, [self.natomneigh],True)
-    
+
     @property
     def ielems(self):
         if self.data.ielems is NULL:
@@ -327,7 +327,7 @@ cdef class MLIAPDataPy:
         if self.data.pair_i is NULL:
             return None
         return create_array(self.data.dev, self.data.pair_i, [self.npairs],True)
-    
+
     @property
     def pair_j(self):
         return self.jatoms
@@ -337,7 +337,7 @@ cdef class MLIAPDataPy:
         if self.data.jatoms is NULL:
             return None
         return create_array(self.data.dev, self.data.jatoms, [self.npairs],True)
-    
+
     @property
     def jelems(self):
         if self.data.jelems is NULL:
@@ -388,13 +388,13 @@ cdef class MLIAPUnifiedInterfaceKokkos:
         self.model = NULL
         self.descriptor = NULL
         self.unified_impl = unified_impl
-    
+
     def compute_gradients(self, data):
         self.unified_impl.compute_gradients(data)
-    
+
     def compute_descriptors(self, data):
         self.unified_impl.compute_descriptors(data)
-    
+
     def compute_forces(self, data):
         self.unified_impl.compute_forces(data)
 
@@ -448,7 +448,7 @@ cdef public object mliap_unified_connect_kokkos(char *fname, MLIAPDummyModel * m
 
     if unified.element_types is None:
         raise ValueError("no element type set")
-    
+
     cdef int nelements = <int>len(unified.element_types)
     cdef char **elements = <char**>malloc(nelements * sizeof(char*))
 

src/KOKKOS/pair_yukawa_colloid_kokkos.cpp

@@ -255,7 +255,6 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
                                      : params(itype,jtype).offset;
 
   // U   = a * exp(-kappa*(r-(radi+radj))) / kappa
-  const F_FLOAT rinv = 1.0 / rr;
   const F_FLOAT screening = exp(-kappa*(rr-(radi+radj)));
 
   return aa / kappa * screening - offset;

src/KOKKOS/transpose_helper_kokkos.h

@@ -33,8 +33,8 @@ struct TransposeHelperKokkos {
   using t_view_src = t_view_src_;
 
   static_assert(std::is_same_v<typename t_view_dst::value_type, typename t_view_src::value_type>, "Value types do not match");
-  static_assert(t_view_dst::Rank == 2, "Destination view rank != 2");
-  static_assert(t_view_src::Rank == 2, "Source view rank != 2");
+  static_assert(t_view_dst::rank == 2, "Destination view rank != 2");
+  static_assert(t_view_src::rank == 2, "Source view rank != 2");
 
   using dst_layout = typename t_view_dst::traits::array_layout;
   using src_layout = typename t_view_src::traits::array_layout;

src/KSPACE/pppm_disp.cpp

@@ -1374,6 +1374,7 @@ void PPPMDisp::init_coeffs()
 
     if (nsplit == 1) {
       delete[] B;
+      B = nullptr;
       function[3] = 0;
       function[2] = 0;
       function[1] = 1;
@@ -1387,11 +1388,13 @@ void PPPMDisp::init_coeffs()
       //function[3] = 1;
       //function[2] = 0;
       delete[] B;   // remove this when un-comment previous 2 lines
+      B = nullptr;
    }
 
     if (function[2] && (nsplit > 6)) {
       if (me == 0) utils::logmesg(lmp,"  Using 7 structure factors\n");
       delete[] B;
+      B = nullptr;
     }
 
     if (function[3]) {

src/ML-IAP/mliap_unified_couple.pyx

@@ -114,11 +114,11 @@ cdef class MLIAPDataPy:
 
     def __cinit__(self):
         self.data = NULL
- 
+
     def update_pair_energy(self, eij):
         cdef double[:] eij_arr = eij
         update_pair_energy(self.data, &eij_arr[0])
-    
+
     def update_pair_forces(self, fij):
         cdef double[:, ::1] fij_arr = fij
         update_pair_forces(self.data, &fij_arr[0][0])
@@ -128,11 +128,11 @@ cdef class MLIAPDataPy:
         if self.data.f is NULL:
             return None
         return np.asarray(<double[:self.ntotal, :3]> &self.data.f[0][0])
-    
+
     @property
     def size_gradforce(self):
         return self.data.size_gradforce
- 
+
     @write_only_property
     def gradforce(self, value):
         if self.data.gradforce is NULL:
@@ -140,7 +140,7 @@ cdef class MLIAPDataPy:
         cdef double[:, :] gradforce_view = <double[:self.ntotal, :self.size_gradforce]> &self.data.gradforce[0][0]
         cdef double[:, :] value_view = value
         gradforce_view[:] = value_view
- 
+
     @write_only_property
     def betas(self, value):
         if self.data.betas is NULL:
@@ -217,7 +217,7 @@ cdef class MLIAPDataPy:
     @property
     def ntotal(self):
         return self.data.ntotal
-    
+
     @property
     def elems(self):
         if self.data.elems is NULL:
@@ -231,7 +231,7 @@ cdef class MLIAPDataPy:
     @property
     def nlocal(self):
         return self.data.nlocal
-    
+
     @property
     def natomneigh(self):
         return self.data.natomneigh
@@ -247,13 +247,13 @@ cdef class MLIAPDataPy:
         if self.data.iatoms is NULL:
             return None
         return np.asarray(<int[:self.natomneigh]> &self.data.iatoms[0])
-    
+
     @property
     def ielems(self):
         if self.data.ielems is NULL:
             return None
         return np.asarray(<int[:self.natomneigh]> &self.data.ielems[0])
-    
+
     @property
     def npairs(self):
         return self.data.npairs
@@ -263,7 +263,7 @@ cdef class MLIAPDataPy:
         if self.data.pair_i is NULL:
             return None
         return np.asarray(<int[:self.npairs]> &self.data.pair_i[0])
-    
+
     @property
     def pair_j(self):
         return self.jatoms
@@ -273,7 +273,7 @@ cdef class MLIAPDataPy:
         if self.data.jatoms is NULL:
             return None
         return np.asarray(<int[:self.npairs]> &self.data.jatoms[0])
-    
+
     @property
     def jelems(self):
         if self.data.jelems is NULL:
@@ -323,13 +323,13 @@ cdef class MLIAPUnifiedInterface:
         self.model = NULL
         self.descriptor = NULL
         self.unified_impl = unified_impl
-    
+
     def compute_gradients(self, data):
         self.unified_impl.compute_gradients(data)
-    
+
     def compute_descriptors(self, data):
         self.unified_impl.compute_descriptors(data)
-    
+
     def compute_forces(self, data):
         self.unified_impl.compute_forces(data)
 
@@ -384,7 +384,7 @@ cdef public object mliap_unified_connect(char *fname, MLIAPDummyModel * model,
 
     if unified.element_types is None:
         raise ValueError("no element type set")
-    
+
     cdef int nelements = <int>len(unified.element_types)
     cdef char **elements = <char**>malloc(nelements * sizeof(char*))
 

src/ML-PACE/pair_pace_extrapolation.cpp

@@ -202,8 +202,10 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
     // jnum(0) = 50
     // jlist(neigh ind of 0-atom) = [1,2,10,7,99,25, .. 50 element in total]
     try {
-      if (flag_compute_extrapolation_grade)
+      if (flag_compute_extrapolation_grade) {
+        aceimpl->ace->compute_projections = true;
         aceimpl->ace->compute_atom(i, x, type, jnum, jlist);
+      }
       else
         aceimpl->rec_ace->compute_atom(i, x, type, jnum, jlist);
     } catch (std::exception &e) {

src/MOLFILE/reader_molfile.cpp

@@ -29,7 +29,6 @@ using namespace LAMMPS_NS;
 typedef MolfileInterface MFI;
 using namespace MathConst;
 
-enum{ID,TYPE,X,Y,Z,VX,VY,VZ};
 #define SMALL 1.0e-6
 
 // true if the difference between two floats is "small".

src/OPENMP/fix_nh_omp.cpp

@@ -68,9 +68,7 @@ void FixNHOMP::remap()
         domain->x2lamda(x[i],x[i]);
   }
 
-  if (nrigid)
-    for (int i = 0; i < nrigid; i++)
-      modify->fix[rfix[i]]->deform(0);
+  for (auto &ifix : rfix) ifix->deform(0);
 
   // reset global and local box to new size/shape
 
@@ -218,9 +216,7 @@ void FixNHOMP::remap()
         domain->lamda2x(x[i],x[i]);
   }
 
-  if (nrigid)
-    for (int i = 0; i < nrigid; i++)
-      modify->fix[rfix[i]]->deform(1);
+  for (auto &ifix : rfix) ifix->deform(1);
 }
 
 

src/REPLICA/fix_pimd_langevin.cpp

@@ -173,7 +173,10 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
                             "mass and normal mode mass are supported!");
     } else if (strcmp(arg[i], "scale") == 0) {
       if (method == PIMD)
-        error->universe_all(FLERR, "The scale parameter of the PILE_L thermostat is not supported for method pimd. Delete scale parameter if you do want to use method pimd.");
+        error->universe_all(
+            FLERR,
+            "The scale parameter of the PILE_L thermostat is not supported for method pimd. Delete "
+            "scale parameter if you do want to use method pimd.");
       pilescale = utils::numeric(FLERR, arg[i + 1], false, lmp);
       if (pilescale < 0.0)
         error->universe_all(FLERR, "Invalid PILE_L scale value for fix pimd/langevin");
@@ -250,10 +253,13 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
         FLERR, fmt::format("Must not use pressure coupling with {} ensemble", Ensembles[ensemble]));
 
   if (method == PIMD && pstat_flag)
-    error->universe_all(FLERR, "Pressure control has not been supported for method pimd yet. Please set method to nmpimd.");
+    error->universe_all(FLERR,
+                        "Pressure control has not been supported for method pimd yet. Please set "
+                        "method to nmpimd.");
 
   if (method == PIMD && fmmode == NORMAL)
-    error->universe_all(FLERR, "Normal mode mass is not supported for method pimd. Please set method to nmpimd.");
+    error->universe_all(
+        FLERR, "Normal mode mass is not supported for method pimd. Please set method to nmpimd.");
 
   /* Initiation */
 
@@ -487,13 +493,13 @@ void FixPIMDLangevin::setup(int vflag)
       nmpimd_transform(bufsortedall, x, M_x2xp[universe->iworld]);
     else if (cmode == MULTI_PROC)
       nmpimd_transform(bufbeads, x, M_x2xp[universe->iworld]);
-  }
-  else if (method == PIMD) {
+  } else if (method == PIMD) {
     inter_replica_comm(x);
     spring_force();
-  }
-  else {
-    error->universe_all(FLERR, "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
+  } else {
+    error->universe_all(
+        FLERR,
+        "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
   }
   collect_xc();
   compute_spring_energy();
@@ -549,13 +555,13 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/)
       a_step();
       qc_step();
       a_step();
-    }
-    else if (method == PIMD) {
+    } else if (method == PIMD) {
       q_step();
       q_step();
-    }
-    else {
-      error->universe_all(FLERR, "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
+    } else {
+      error->universe_all(
+          FLERR,
+          "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
     }
   } else if (integrator == BAOAB) {
     if (pstat_flag) {
@@ -572,12 +578,12 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/)
         nmpimd_transform(bufbeads, x, M_x2xp[universe->iworld]);
       qc_step();
       a_step();
-    }
-    else if (method == PIMD) {
+    } else if (method == PIMD) {
       q_step();
-    }
-    else {
-      error->universe_all(FLERR, "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
+    } else {
+      error->universe_all(
+          FLERR,
+          "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
     }
     if (tstat_flag) {
       o_step();
@@ -587,15 +593,17 @@ void FixPIMDLangevin::initial_integrate(int /*vflag*/)
     if (method == NMPIMD) {
       qc_step();
       a_step();
-    }
-    else if (method == PIMD) {
+    } else if (method == PIMD) {
       q_step();
-    }
-    else {
-      error->universe_all(FLERR, "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
+    } else {
+      error->universe_all(
+          FLERR,
+          "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
     }
   } else {
-    error->universe_all(FLERR, "Unknown integrator parameter for fix pimd/langevin. Only obabo and baoab integrators are supported!");
+    error->universe_all(FLERR,
+                        "Unknown integrator parameter for fix pimd/langevin. Only obabo and baoab "
+                        "integrators are supported!");
   }
   collect_xc();
 
@@ -652,25 +660,25 @@ void FixPIMDLangevin::post_force(int /*flag*/)
   tagint *tag = atom->tag;
 
   if (method == NMPIMD) {
-  if (atom->nmax > maxunwrap) reallocate_x_unwrap();
-  if (atom->nmax > maxxc) reallocate_xc();
-  for (int i = 0; i < nlocal; i++) {
-    x_unwrap[i][0] = x[i][0];
-    x_unwrap[i][1] = x[i][1];
-    x_unwrap[i][2] = x[i][2];
-  }
-  if (mapflag) {
-    for (int i = 0; i < nlocal; i++) { domain->unmap(x_unwrap[i], image[i]); }
-  }
-  for (int i = 0; i < nlocal; i++) {
-    xc[i][0] = xcall[3 * (tag[i] - 1) + 0];
-    xc[i][1] = xcall[3 * (tag[i] - 1) + 1];
-    xc[i][2] = xcall[3 * (tag[i] - 1) + 2];
-  }
+    if (atom->nmax > maxunwrap) reallocate_x_unwrap();
+    if (atom->nmax > maxxc) reallocate_xc();
+    for (int i = 0; i < nlocal; i++) {
+      x_unwrap[i][0] = x[i][0];
+      x_unwrap[i][1] = x[i][1];
+      x_unwrap[i][2] = x[i][2];
+    }
+    if (mapflag) {
+      for (int i = 0; i < nlocal; i++) { domain->unmap(x_unwrap[i], image[i]); }
+    }
+    for (int i = 0; i < nlocal; i++) {
+      xc[i][0] = xcall[3 * (tag[i] - 1) + 0];
+      xc[i][1] = xcall[3 * (tag[i] - 1) + 1];
+      xc[i][2] = xcall[3 * (tag[i] - 1) + 2];
+    }
 
-  compute_vir();
-  compute_cvir();
-  compute_t_vir();
+    compute_vir();
+    compute_cvir();
+    compute_t_vir();
   }
 
   if (method == PIMD) {
@@ -1032,13 +1040,12 @@ void FixPIMDLangevin::langevin_init()
       }
       for (int i = 0; i < np; i++) {
         out += fmt::format("    {:d}     {:.8e} {:.8e} {:.8e} {:.8e}\n", i, _omega_k[i], tau_k[i],
-                          c1_k[i], c2_k[i]);
+                           c1_k[i], c2_k[i]);
       }
-      }
-    else if (method == PIMD) {
+    } else if (method == PIMD) {
       for (int i = 0; i < np; i++) {
-        out += fmt::format("    {:d}     {:.8e} {:.8e} {:.8e} {:.8e}\n", i, _omega_np / sqrt(fmass), tau,
-                          c1, c2);
+        out += fmt::format("    {:d}     {:.8e} {:.8e} {:.8e} {:.8e}\n", i, _omega_np / sqrt(fmass),
+                           tau, c1, c2);
       }
     }
     if (thermostat == PILE_L) out += "PILE_L thermostat successfully initialized!\n";
@@ -1064,15 +1071,14 @@ void FixPIMDLangevin::o_step()
         atom->v[i][2] = c1_k[universe->iworld] * atom->v[i][2] +
             c2_k[universe->iworld] * sqrt(1.0 / mass[type[i]] / beta_np) * random->gaussian();
       }
-    }
-    else if (method == PIMD) {
+    } else if (method == PIMD) {
       for (int i = 0; i < nlocal; i++) {
-        atom->v[i][0] = c1 * atom->v[i][0] +
-            c2 * sqrt(1.0 / mass[type[i]] / beta_np) * random->gaussian();
-        atom->v[i][1] = c1 * atom->v[i][1] +
-            c2 * sqrt(1.0 / mass[type[i]] / beta_np) * random->gaussian();
-        atom->v[i][2] = c1 * atom->v[i][2] +
-            c2 * sqrt(1.0 / mass[type[i]] / beta_np) * random->gaussian();
+        atom->v[i][0] =
+            c1 * atom->v[i][0] + c2 * sqrt(1.0 / mass[type[i]] / beta_np) * random->gaussian();
+        atom->v[i][1] =
+            c1 * atom->v[i][1] + c2 * sqrt(1.0 / mass[type[i]] / beta_np) * random->gaussian();
+        atom->v[i][2] =
+            c1 * atom->v[i][2] + c2 * sqrt(1.0 / mass[type[i]] / beta_np) * random->gaussian();
       }
     }
   }
@@ -1168,39 +1174,38 @@ void FixPIMDLangevin::spring_force()
 
   double **x = atom->x;
   double **f = atom->f;
-  double* _mass = atom->mass;
-  int* type = atom->type;
+  double *_mass = atom->mass;
+  int *type = atom->type;
   int nlocal = atom->nlocal;
-  tagint* tagtmp = atom->tag;
+  tagint *tagtmp = atom->tag;
 
   // printf("iworld = %d, x_last = %d, x_next = %d\n", universe->iworld, x_last, x_next);
   int *mask = atom->mask;
 
   // int idx_tmp = atom->map(1);
-  
-  for (int i=0; i<nlocal; i++)
-  {
-    if (mask[i] & groupbit){
-        double delx1 = bufsortedall[x_last * nlocal + tagtmp[i]-1][0] - x[i][0];
-        double dely1 = bufsortedall[x_last * nlocal + tagtmp[i]-1][1] - x[i][1];
-        double delz1 = bufsortedall[x_last * nlocal + tagtmp[i]-1][2] - x[i][2];
-    
-        double delx2 = bufsortedall[x_next * nlocal + tagtmp[i]-1][0] - x[i][0];
-        double dely2 = bufsortedall[x_next * nlocal + tagtmp[i]-1][1] - x[i][1];
-        double delz2 = bufsortedall[x_next * nlocal + tagtmp[i]-1][2] - x[i][2];
-    
-        double ff = fbond * _mass[type[i]];
-        // double ff = 0;
-    
-        double dx = delx1+delx2;
-        double dy = dely1+dely2;
-        double dz = delz1+delz2;
-   
-        f[i][0] += (dx) * ff;
-        f[i][1] += (dy) * ff;
-        f[i][2] += (dz) * ff;
 
-        spring_energy += 0.5 * ff * (delx2*delx2+dely2*dely2+delz2*delz2);
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      double delx1 = bufsortedall[x_last * nlocal + tagtmp[i] - 1][0] - x[i][0];
+      double dely1 = bufsortedall[x_last * nlocal + tagtmp[i] - 1][1] - x[i][1];
+      double delz1 = bufsortedall[x_last * nlocal + tagtmp[i] - 1][2] - x[i][2];
+
+      double delx2 = bufsortedall[x_next * nlocal + tagtmp[i] - 1][0] - x[i][0];
+      double dely2 = bufsortedall[x_next * nlocal + tagtmp[i] - 1][1] - x[i][1];
+      double delz2 = bufsortedall[x_next * nlocal + tagtmp[i] - 1][2] - x[i][2];
+
+      double ff = fbond * _mass[type[i]];
+      // double ff = 0;
+
+      double dx = delx1 + delx2;
+      double dy = dely1 + dely2;
+      double dz = delz1 + delz2;
+
+      f[i][0] += (dx) *ff;
+      f[i][1] += (dy) *ff;
+      f[i][2] += (dz) *ff;
+
+      spring_energy += 0.5 * ff * (delx2 * delx2 + dely2 * dely2 + delz2 * delz2);
     }
   }
 }
@@ -1462,30 +1467,30 @@ void FixPIMDLangevin::compute_totke()
 void FixPIMDLangevin::compute_spring_energy()
 {
   if (method == NMPIMD) {
-  spring_energy = 0.0;
-  total_spring_energy = se_bead = 0.0;
+    spring_energy = 0.0;
+    total_spring_energy = se_bead = 0.0;
 
-  double **x = atom->x;
-  double *_mass = atom->mass;
-  int *type = atom->type;
-  int nlocal = atom->nlocal;
+    double **x = atom->x;
+    double *_mass = atom->mass;
+    int *type = atom->type;
+    int nlocal = atom->nlocal;
 
-  for (int i = 0; i < nlocal; i++) {
-    spring_energy += 0.5 * _mass[type[i]] * fbond * lam[universe->iworld] *
-        (x[i][0] * x[i][0] + x[i][1] * x[i][1] + x[i][2] * x[i][2]);
-  }
-  MPI_Allreduce(&spring_energy, &se_bead, 1, MPI_DOUBLE, MPI_SUM, world);
-  MPI_Allreduce(&se_bead, &total_spring_energy, 1, MPI_DOUBLE, MPI_SUM, universe->uworld);
-  total_spring_energy /= universe->procs_per_world[universe->iworld];
-  }
-  else if (method == PIMD) {
+    for (int i = 0; i < nlocal; i++) {
+      spring_energy += 0.5 * _mass[type[i]] * fbond * lam[universe->iworld] *
+          (x[i][0] * x[i][0] + x[i][1] * x[i][1] + x[i][2] * x[i][2]);
+    }
+    MPI_Allreduce(&spring_energy, &se_bead, 1, MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(&se_bead, &total_spring_energy, 1, MPI_DOUBLE, MPI_SUM, universe->uworld);
+    total_spring_energy /= universe->procs_per_world[universe->iworld];
+  } else if (method == PIMD) {
     total_spring_energy = se_bead = 0.0;
     MPI_Allreduce(&spring_energy, &se_bead, 1, MPI_DOUBLE, MPI_SUM, world);
     MPI_Allreduce(&se_bead, &total_spring_energy, 1, MPI_DOUBLE, MPI_SUM, universe->uworld);
-  total_spring_energy /= universe->procs_per_world[universe->iworld];
-  }
-  else {
-    error->universe_all(FLERR, "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
+    total_spring_energy /= universe->procs_per_world[universe->iworld];
+  } else {
+    error->universe_all(
+        FLERR,
+        "Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");
   }
 }
 

src/SPIN/fix_nve_spin.cpp

@@ -58,8 +58,6 @@ static const char cite_fix_nve_spin[] =
   "doi={10.1016/j.jcp.2018.06.042}\n"
   "}\n\n";
 
-enum{NONE};
-
 /* ---------------------------------------------------------------------- */
 
 FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
@@ -74,7 +72,6 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
   if (narg < 4) error->all(FLERR,"Illegal fix/nve/spin command");
 
   time_integrate = 1;
-  sector_flag = NONE;
   lattice_flag = 1;
   nlocal_max = 0;
   npairs = 0;
@@ -88,14 +85,9 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
   if (atom->map_style == Atom::MAP_NONE)
     error->all(FLERR,"Fix nve/spin requires an atom map, see atom_modify");
 
-  // defining sector_flag
+  // define sector_flag
 
-  int nprocs_tmp = comm->nprocs;
-  if (nprocs_tmp == 1) {
-    sector_flag = 0;
-  } else if (nprocs_tmp >= 1) {
-    sector_flag = 1;
-  } else error->all(FLERR,"Illegal fix/nve/spin command");
+  sector_flag = (comm->nprocs > 1) ? 1 : 0;
 
   // defining lattice_flag
 
@@ -121,11 +113,6 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
   if (!atom->sp_flag)
     error->all(FLERR,"Fix nve/spin requires atom/spin style");
 
-  // check if sector_flag is correctly defined
-
-  if (sector_flag == 0 && nprocs_tmp > 1)
-    error->all(FLERR,"Illegal fix/nve/spin command");
-
   // initialize the magnetic interaction flags
 
   pair_spin_flag = 0;
@@ -378,8 +365,8 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
         }
       }
     }
-  } else if (sector_flag == 0) {                // serial seq. update
-    comm->forward_comm();                       // comm. positions of ghost atoms
+  } else {                                       // serial seq. update
+    comm->forward_comm();                        // comm. positions of ghost atoms
     for (int i = 0; i < nlocal; i++) {           // advance quarter s for nlocal
       if (mask[i] & groupbit) {
         ComputeInteractionsSpin(i);
@@ -392,7 +379,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
         AdvanceSingleSpin(i);
       }
     }
-  } else error->all(FLERR,"Illegal fix nve/spin command");
+  }
 
   // update x for all particles
 
@@ -610,7 +597,7 @@ void FixNVESpin::sectoring()
 
   nsectors = sec[0]*sec[1]*sec[2];
 
-  if (sector_flag == 1 && nsectors != 8)
+  if (sector_flag && (nsectors != 8))
     error->all(FLERR,"Illegal sectoring operation");
 
   rsec[0] = rsx;
@@ -694,7 +681,7 @@ void FixNVESpin::AdvanceSingleSpin(int i)
 
   // comm. sp[i] to atoms with same tag (for serial algo)
 
-  if (sector_flag == 0) {
+  if (!sector_flag) {
     if (sametag[i] >= 0) {
       j = sametag[i];
       while (j >= 0) {

src/angle_write.cpp

@@ -123,11 +123,9 @@ void AngleWrite::command(int narg, char **arg)
 
   if (comm->me == 0) {
     // set up new LAMMPS instance with dummy system to evaluate angle potential
-    const char *args[] = {"AngleWrite", "-nocite", "-echo",   "none",
-                          "-log",       "none",    "-screen", "none"};
-    char **argv = (char **) args;
-    int argc = sizeof(args) / sizeof(char *);
-    LAMMPS *writer = new LAMMPS(argc, argv, singlecomm);
+    LAMMPS::argv args = {"AngleWrite", "-nocite", "-echo",   "none",
+                         "-log",       "none",    "-screen", "none"};
+    LAMMPS *writer = new LAMMPS(args, singlecomm);
 
     // create dummy system replicating angle style settings
     writer->input->one(fmt::format("units {}", update->unit_style));

src/atom.cpp

@@ -89,7 +89,7 @@ are updated by the AtomVec class as needed.
  *
  * \param  _lmp  pointer to the base LAMMPS class */
 
-Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
+Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp), atom_style(nullptr), avec(nullptr), avec_map(nullptr)
 {
   natoms = 0;
   nlocal = nghost = nmax = 0;
@@ -272,9 +272,6 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
   unique_tags = nullptr;
   reset_image_flag[0] = reset_image_flag[1] = reset_image_flag[2] = false;
 
-  atom_style = nullptr;
-  avec = nullptr;
-
   avec_map = new AtomVecCreatorMap();
 
 #define ATOM_CLASS

src/compute_aggregate_atom.cpp

@@ -35,6 +35,7 @@
 
 using namespace LAMMPS_NS;
 
+static constexpr int MAXLOOP = 100;
 /* ---------------------------------------------------------------------- */
 
 ComputeAggregateAtom::ComputeAggregateAtom(LAMMPS *lmp, int narg, char **arg) :
@@ -163,8 +164,11 @@ void ComputeAggregateAtom::compute_peratom()
 
   int change, done, anychange;
 
-  while (true) {
+  int counter = 0;
+  // stop after MAXLOOP iterations
+  while (counter < MAXLOOP) {
     comm->forward_comm(this);
+    ++counter;
 
     // reverse communication when bonds are not stored on every processor
 
@@ -223,6 +227,8 @@ void ComputeAggregateAtom::compute_peratom()
     MPI_Allreduce(&change, &anychange, 1, MPI_INT, MPI_MAX, world);
     if (!anychange) break;
   }
+  if ((comm->me == 0) && (counter >= MAXLOOP))
+    error->warning(FLERR, "Compute aggregate/atom did not converge after {} iterations", MAXLOOP);
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_cluster_atom.cpp

@@ -29,6 +29,7 @@
 
 using namespace LAMMPS_NS;
 
+static constexpr int MAXLOOP = 100;
 /* ---------------------------------------------------------------------- */
 
 ComputeClusterAtom::ComputeClusterAtom(LAMMPS *lmp, int narg, char **arg) :
@@ -141,9 +142,11 @@ void ComputeClusterAtom::compute_peratom()
 
   int change, done, anychange;
 
-  while (true) {
+  int counter = 0;
+  // stop after MAXLOOP iterations
+  while (counter < MAXLOOP) {
     comm->forward_comm(this);
-
+    ++counter;
     change = 0;
     while (true) {
       done = 1;
@@ -182,6 +185,8 @@ void ComputeClusterAtom::compute_peratom()
     MPI_Allreduce(&change, &anychange, 1, MPI_INT, MPI_MAX, world);
     if (!anychange) break;
   }
+  if ((comm->me == 0) && (counter >= MAXLOOP))
+    error->warning(FLERR, "Compute cluster/atom did not converge after {} iterations", MAXLOOP);
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_fragment_atom.cpp

@@ -31,7 +31,8 @@
 
 using namespace LAMMPS_NS;
 
-#define BIG 1.0e20
+static constexpr double BIG = 1.0e20;
+static constexpr int MAXLOOP = 100;
 
 /* ---------------------------------------------------------------------- */
 
@@ -145,8 +146,11 @@ void ComputeFragmentAtom::compute_peratom()
 
   commflag = 1;
 
-  while (true) {
+  int counter = 0;
+  // stop after MAXLOOP iterations
+  while (counter < MAXLOOP) {
     comm->forward_comm(this);
+    ++counter;
     done = 1;
 
     // set markflag = 0 for all owned atoms, for new iteration
@@ -223,6 +227,8 @@ void ComputeFragmentAtom::compute_peratom()
     MPI_Allreduce(&done,&alldone,1,MPI_INT,MPI_MIN,world);
     if (alldone) break;
   }
+  if ((comm->me == 0) && (counter >= MAXLOOP))
+    error->warning(FLERR, "Compute fragment/atom did not converge after {} iterations", MAXLOOP);
 }
 
 /* ---------------------------------------------------------------------- */

src/dihedral_write.cpp

@@ -124,12 +124,8 @@ void DihedralWrite::command(int narg, char **arg)
 
   if (comm->me == 0) {
     // set up new LAMMPS instance with dummy system to evaluate dihedral potential
-    //    const char *args[] = {"DihedralWrite", "-nocite", "-echo",   "none",
-    //                          "-log",          "none",    "-screen", "none"};
-    const char *args[] = {"DihedralWrite", "-nocite", "-echo", "screen", "-log", "none"};
-    char **argv = (char **) args;
-    int argc = sizeof(args) / sizeof(char *);
-    LAMMPS *writer = new LAMMPS(argc, argv, singlecomm);
+    LAMMPS::argv args = {"DihedralWrite", "-nocite", "-echo", "screen", "-log", "none"};
+    LAMMPS *writer = new LAMMPS(args, singlecomm);
 
     // create dummy system replicating dihedral style settings
     writer->input->one(fmt::format("units {}", update->unit_style));

src/fix_box_relax.cpp

@@ -319,9 +319,6 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   pflag = 1;
 
   dimension = domain->dimension;
-  nrigid = 0;
-  rfix = nullptr;
-
   current_lifo = 0;
 }
 
@@ -329,8 +326,6 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
 
 FixBoxRelax::~FixBoxRelax()
 {
-  delete[] rfix;
-
   // delete temperature and pressure if fix created them
 
   if (tflag) modify->delete_compute(id_temp);
@@ -368,20 +363,10 @@ void FixBoxRelax::init()
   else kspace_flag = 0;
 
   // detect if any rigid fixes exist so rigid bodies move when box is remapped
-  // rfix[] = indices to each fix rigid
 
-  delete[] rfix;
-  nrigid = 0;
-  rfix = nullptr;
-
-  for (int i = 0; i < modify->nfix; i++)
-    if (modify->fix[i]->rigid_flag) nrigid++;
-  if (nrigid) {
-    rfix = new int[nrigid];
-    nrigid = 0;
-    for (int i = 0; i < modify->nfix; i++)
-      if (modify->fix[i]->rigid_flag) rfix[nrigid++] = i;
-  }
+  rfix.clear();
+  for (auto &ifix : modify->get_fix_list())
+    if (ifix->rigid_flag) rfix.push_back(ifix);
 
   // initial box dimensions
 
@@ -638,9 +623,7 @@ void FixBoxRelax::remap()
         domain->x2lamda(x[i],x[i]);
   }
 
-  if (nrigid)
-    for (i = 0; i < nrigid; i++)
-      modify->fix[rfix[i]]->deform(0);
+  for (auto &ifix : rfix) ifix->deform(0);
 
   // reset global and local box to new size/shape
 
@@ -678,9 +661,7 @@ void FixBoxRelax::remap()
         domain->lamda2x(x[i],x[i]);
   }
 
-  if (nrigid)
-    for (i = 0; i < nrigid; i++)
-      modify->fix[rfix[i]]->deform(1);
+  for (auto &ifix : rfix) ifix->deform(1);
 }
 
 /* ---------------------------------------------------------------------- */

src/fix_box_relax.h

@@ -68,8 +68,7 @@ class FixBoxRelax : public Fix {
   class Compute *temperature, *pressure;
   int tflag, pflag;
 
-  int nrigid;
-  int *rfix;
+  std::vector<Fix *> rfix;
 
   double sigma[6];        // scaled target stress
   double utsigma[3];      // weighting for upper-tri elements